# Electronic Supplementary Material (ESI) for RSC Advances. # This journal is © The Royal Society of Chemistry 2020 ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_CuCl_PRF _database_code_depnum_ccdc_archive 'CCDC 1964562' loop_ _audit_author_name _audit_author_address 'Oleksii Shemchuk' ;University of Bologna Italy ; _audit_update_record ; 2019-11-08 deposited with the CCDC. 2020-01-06 downloaded from the CCDC. ; #============================================================================== # Chemical + Structural + Crystal Information #============================================================================== _chemical_formula_moiety 'C13 H11 Cl Cu N3' # Note: _chemical_formula_sum/_weight/_cell_formula_units_Z need to be # recalculated if any one is changed _chemical_formula_sum 'C13 H11 Cl Cu N3' _chemical_formula_weight 308.25 _cell_formula_units_Z 4 _pd_char_colour yellow _exptl_crystal_density_diffrn 1.706 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature 298 #============================================================================== # Instrument + Refinement Information #============================================================================== _diffrn_ambient_temperature 298 _diffrn_measurement_device_type 'Panalytical XPert PRO' _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 1.54180 _diffrn_radiation_type 'Cu K\a' _pd_proc_ls_prof_R_factor 0.0381 _pd_proc_ls_prof_wR_factor 0.0545 _pd_proc_ls_prof_wR_expected 0.0220 _refine_ls_R_I_factor 0.0184 _refine_ls_goodness_of_fit_all 2.47454 _refine_ls_shift/su_max 0.0051809221 _refine_ls_number_parameters 0.000000 _refine_ls_number_restraints ? #How many restraints used _refine_diff_density_max ? #Highest Fourier peak _refine_diff_density_min ? #Deepest Fourier hole #============================================================================== # Phase Information #============================================================================== _cell_length_a 13.9788(8) _cell_length_b 11.5307(8) _cell_length_c 7.4437(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1199.81(12) _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'C m c 21' _symmetry_space_group_name_Hall ' C 2c -2 ' _space_group_IT_number 36 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z ' '-x, y, z ' 'x, -y, z+1/2 ' '-x, -y, z+1/2 ' 'x+1/2, y+1/2, z ' '-x+1/2, y+1/2, z ' 'x+1/2, -y+1/2, z+1/2 ' '-x+1/2, -y+1/2, z+1/2 ' # Atomic coordinates & thermal parameters loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Cu1 Cu 4 0 0.11385(2) 0.1045(2) 1 5.04(15) Cl1 Cl 4 0 -0.04840(4) -0.0286(4) 1 5.04(15) N1 N 4 0 0.27850(1) 0.1830(4) 1 5.04(15) N2 N 8 0.34275(4) 0.27275(3) 0.1705(4) 1 5.04(15) C1 C 8 0.17790(3) 0.49190(2) 0.3420(3) 1 5.04(15) H3 H 8 0.18125(11) 0.57575(17) 0.4080(2) 1 6.05(18) C2 C 8 0.08650(5) 0.33121(6) 0.2187(2) 1 5.04(15) C3 C 8 0.08685(16) 0.44035(4) 0.30405 1 5.04(15) C6 C 8 0.25987(12) 0.43638(2) 0.2960 1 5.04(15) H2 H 8 0.32850(2) 0.47651(4) 0.3240 1 6.05(18) C7 C 8 0.25625(8) 0.32675(5) 0.2130 1 5.04(15) C8 C 8 0.17075(9) 0.27225(3) 0.1725(5) 1 5.04(15) H1 H 8 0.16910(3) 0.18791(2) 0.1083(4) 1 6.05(18) C13 C 4 0 0.49350(1) 0.3404(5) 1 5.04(15) H4 H 4 0 0.57951(5) 0.3995(5) 1 6.05(18) H8 H 8 0.40550(16) 0.31350(4) 0.1940(4) 1 6.05(18) H9 H 8 0.34225(5) 0.19275(12) 0.1155(8) 1 6.05(18) #============================================================================== # PD Data Block - Obs + Calc #============================================================================== _pd_proc_2theta_range_min ? #Lowest value in column 2 below _pd_proc_2theta_range_max ? #Lowest value in column 2 below _pd_proc_2theta_range_inc ? #Step size between any two points in column 2 below _pd_meas_number_of_points ? #This is the last number in column 1 below loop_ _pd_proc_point_id _pd_meas_2theta_scan _pd_proc_intensity_total _pd_calc_intensity_total _pd_proc_ls_weight 1 5.00207 2524.63930 2570.48999 0.00039 2 5.01507 2520.80088 2520.04004 0.00040 3 5.02807 2516.97350 2500.00000 0.00040 4 5.04107 2513.15718 2550.25000 0.00039 5 5.05407 2509.35191 2490.01025 0.00040 6 5.06707 2505.55771 2480.04004 0.00040 7 5.08007 2501.77457 2460.15991 0.00041 8 5.09307 2498.00250 2460.15991 0.00041 9 5.10607 2494.24150 2480.04004 0.00040 10 5.11907 2490.49158 2420.64014 0.00041 11 5.13207 2486.75274 2440.36011 0.00041 12 5.14507 2483.02498 2490.01025 0.00040 13 5.15807 2479.30832 2460.15991 0.00041 14 5.17107 2475.60274 2391.21021 0.00042 15 5.18407 2471.90825 2430.48999 0.00041 16 5.19707 2468.22486 2460.15991 0.00041 17 5.21007 2464.55257 2420.64014 0.00041 18 5.22307 2460.89138 2391.21021 0.00042 19 5.23607 2457.24129 2401.00000 0.00042 20 5.24907 2453.60230 2470.09009 0.00040 21 5.26207 2449.97442 2410.80981 0.00041 22 5.27507 2446.35764 2460.15991 0.00041 23 5.28807 2442.75197 2430.48999 0.00041 24 5.30107 2439.15741 2420.64014 0.00041 25 5.31407 2435.57395 2381.43994 0.00042 26 5.32707 2432.00161 2342.56006 0.00043 27 5.34007 2428.44037 2420.64014 0.00041 28 5.35307 2424.89025 2352.25000 0.00043 29 5.36607 2421.35123 2401.00000 0.00042 30 5.37907 2417.82332 2430.48999 0.00041 31 5.39207 2414.30652 2391.21021 0.00042 32 5.40507 2410.80083 2391.21021 0.00042 33 5.41807 2407.30625 2323.23999 0.00043 34 5.43107 2403.82277 2342.56006 0.00043 35 5.44407 2400.35039 2332.88989 0.00043 36 5.45707 2396.88912 2294.41016 0.00044 37 5.47007 2393.43896 2361.95996 0.00042 38 5.48307 2389.99989 2294.41016 0.00044 39 5.49607 2386.57191 2371.69019 0.00042 40 5.50907 2383.15504 2361.95996 0.00042 41 5.52207 2379.74926 2410.80981 0.00041 42 5.53507 2376.35456 2430.48999 0.00041 43 5.54807 2372.97096 2352.25000 0.00043 44 5.56107 2369.59844 2371.69019 0.00042 45 5.57407 2366.23700 2323.23999 0.00043 46 5.58707 2362.88665 2227.84009 0.00045 47 5.60007 2359.54736 2304.00000 0.00043 48 5.61307 2356.21915 2381.43994 0.00042 49 5.62607 2352.90201 2371.69019 0.00042 50 5.63907 2349.59593 2460.15991 0.00041 51 5.65207 2346.30091 2410.80981 0.00041 52 5.66507 2343.01695 2342.56006 0.00043 53 5.67807 2339.74404 2265.75977 0.00044 54 5.69107 2336.48218 2391.21021 0.00042 55 5.70407 2333.23138 2323.23999 0.00043 56 5.71707 2329.99168 2323.23999 0.00043 57 5.73007 2326.76328 2352.25000 0.00043 58 5.74307 2323.54644 2371.69019 0.00042 59 5.75607 2320.34141 2371.69019 0.00042 60 5.76907 2317.14856 2410.80981 0.00041 61 5.78207 2313.96852 2381.43994 0.00042 62 5.79507 2310.80102 2323.23999 0.00043 63 5.80807 2307.64624 2275.29004 0.00044 64 5.82107 2304.50433 2352.25000 0.00043 65 5.83407 2301.37673 2361.95996 0.00042 66 5.84707 2298.26309 2323.23999 0.00043 67 5.86007 2295.16395 2332.88989 0.00043 68 5.87307 2292.07996 2265.75977 0.00044 69 5.88607 2289.01474 2265.75977 0.00044 70 5.89907 2285.97148 2352.25000 0.00043 71 5.91207 2282.95309 2323.23999 0.00043 72 5.92507 2279.96216 2352.25000 0.00043 73 5.93807 2277.00473 2381.43994 0.00042 74 5.95107 2274.05728 2332.88989 0.00043 75 5.96407 2271.08875 2361.95996 0.00042 76 5.97707 2268.09804 2332.88989 0.00043 77 5.99007 2265.09748 2294.41016 0.00044 78 6.00307 2262.10346 2275.29004 0.00044 79 6.01607 2259.11993 2275.29004 0.00044 80 6.02907 2256.14727 2265.75977 0.00044 81 6.04207 2253.18552 2275.29004 0.00044 82 6.05507 2250.23467 2284.83984 0.00044 83 6.06807 2247.29471 2246.76025 0.00045 84 6.08107 2244.36562 2275.29004 0.00044 85 6.09407 2241.44740 2342.56006 0.00043 86 6.10707 2238.54006 2265.75977 0.00044 87 6.12007 2235.64357 2265.75977 0.00044 88 6.13307 2232.75792 2256.25000 0.00044 89 6.14607 2229.88310 2256.25000 0.00044 90 6.15907 2227.01912 2304.00000 0.00043 91 6.17207 2224.16596 2304.00000 0.00043 92 6.18507 2221.32360 2256.25000 0.00044 93 6.19807 2218.49204 2246.76025 0.00045 94 6.21107 2215.67126 2218.40991 0.00045 95 6.22407 2212.86128 2284.83984 0.00044 96 6.23707 2210.06206 2332.88989 0.00043 97 6.25007 2207.27360 2304.00000 0.00043 98 6.26307 2204.49587 2256.25000 0.00044 99 6.27607 2201.72891 2209.00000 0.00045 100 6.28907 2198.97267 2275.29004 0.00044 101 6.30207 2196.22714 2294.41016 0.00044 102 6.31507 2193.49231 2237.29004 0.00045 103 6.32807 2190.76819 2237.29004 0.00045 104 6.34107 2188.05476 2218.40991 0.00045 105 6.35407 2185.35199 2237.29004 0.00045 106 6.36707 2182.65989 2265.75977 0.00044 107 6.38007 2179.97844 2237.29004 0.00045 108 6.39307 2177.30765 2199.61011 0.00045 109 6.40607 2174.64748 2237.29004 0.00045 110 6.41907 2171.99792 2256.25000 0.00044 111 6.43207 2169.35897 2209.00000 0.00045 112 6.44507 2166.73062 2227.84009 0.00045 113 6.45807 2164.11286 2227.84009 0.00045 114 6.47107 2161.50566 2256.25000 0.00044 115 6.48407 2158.90902 2199.61011 0.00045 116 6.49707 2156.32295 2190.23999 0.00046 117 6.51007 2153.74741 2171.55981 0.00046 118 6.52307 2151.18238 2190.23999 0.00046 119 6.53607 2148.62787 2265.75977 0.00044 120 6.54907 2146.08386 2227.84009 0.00045 121 6.56207 2143.55035 2180.89014 0.00046 122 6.57507 2141.02730 2190.23999 0.00046 123 6.58807 2138.51471 2237.29004 0.00045 124 6.60107 2136.01258 2190.23999 0.00046 125 6.61407 2133.52089 2199.61011 0.00045 126 6.62707 2131.03963 2152.96021 0.00046 127 6.64007 2128.56876 2143.68994 0.00047 128 6.65307 2126.10830 2134.44019 0.00047 129 6.66607 2123.65824 2097.63989 0.00048 130 6.67907 2121.21855 2143.68994 0.00047 131 6.69207 2118.78920 2180.89014 0.00046 132 6.70507 2116.37020 2134.44019 0.00047 133 6.71807 2113.96156 2125.20996 0.00047 134 6.73107 2111.56323 2180.89014 0.00046 135 6.74407 2109.17519 2180.89014 0.00046 136 6.75707 2106.79745 2088.48999 0.00048 137 6.77007 2104.43000 2171.55981 0.00046 138 6.78307 2102.07282 2152.96021 0.00046 139 6.79607 2099.72588 2134.44019 0.00047 140 6.80907 2097.38918 2256.25000 0.00044 141 6.82207 2095.06272 2209.00000 0.00045 142 6.83507 2092.74654 2106.81006 0.00047 143 6.84807 2090.44073 2116.00000 0.00047 144 6.86107 2088.14544 2088.48999 0.00048 145 6.87407 2085.86102 2134.44019 0.00047 146 6.88707 2083.58820 2134.44019 0.00047 147 6.90007 2081.32682 2016.01013 0.00050 148 6.91307 2079.07699 2034.00989 0.00049 149 6.92607 2076.83886 2134.44019 0.00047 150 6.93907 2074.61359 1971.36011 0.00051 151 6.95207 2072.40072 1998.09009 0.00050 152 6.96507 2070.20059 2152.96021 0.00046 153 6.97807 2068.01358 2034.00989 0.00049 154 6.99107 2065.84203 2116.00000 0.00047 155 7.00407 2063.68703 2116.00000 0.00047 156 7.01707 2061.55055 2143.68994 0.00047 157 7.03007 2059.43521 2025.00000 0.00049 158 7.04307 2057.34962 2143.68994 0.00047 159 7.05607 2055.29667 2097.63989 0.00048 160 7.06907 2053.25768 1989.15991 0.00050 161 7.08207 2051.21544 2070.25000 0.00048 162 7.09507 2049.13789 2025.00000 0.00049 163 7.10807 2047.04565 2016.01013 0.00050 164 7.12107 2044.95816 2034.00989 0.00049 165 7.13407 2042.87871 2088.48999 0.00048 166 7.14707 2040.80910 2061.16016 0.00049 167 7.16007 2038.74951 2043.04004 0.00049 168 7.17307 2036.69982 2016.01013 0.00050 169 7.18607 2034.66002 2007.03992 0.00050 170 7.19907 2032.63009 2007.03992 0.00050 171 7.21207 2030.61011 1944.80981 0.00051 172 7.22507 2028.60001 1927.21008 0.00052 173 7.23807 2026.59975 1944.80981 0.00051 174 7.25107 2024.60931 1998.09009 0.00050 175 7.26407 2022.62874 1971.36011 0.00051 176 7.27707 2020.65802 1980.25000 0.00050 177 7.29007 2018.69709 1953.64001 0.00051 178 7.30307 2016.74594 2007.03992 0.00050 179 7.31607 2014.80457 1953.64001 0.00051 180 7.32907 2012.87305 1892.25000 0.00053 181 7.34207 2010.95126 1909.69006 0.00052 182 7.35507 2009.03920 1989.15991 0.00050 183 7.36807 2007.13685 1944.80981 0.00051 184 7.38107 2005.24432 1909.69006 0.00052 185 7.39407 2003.36149 1918.43994 0.00052 186 7.40707 2001.48833 1918.43994 0.00052 187 7.42007 1999.62483 1909.69006 0.00052 188 7.43307 1997.77110 1936.00000 0.00052 189 7.44607 1995.92705 1953.64001 0.00051 190 7.45907 1994.09261 1918.43994 0.00052 191 7.47207 1992.26780 1927.21008 0.00052 192 7.48507 1990.45267 1971.36011 0.00051 193 7.49807 1988.64722 1927.21008 0.00052 194 7.51107 1986.85135 1936.00000 0.00052 195 7.52407 1985.06505 1944.80981 0.00051 196 7.53707 1983.28836 1936.00000 0.00052 197 7.55007 1981.52135 1971.36011 0.00051 198 7.56307 1979.76388 1944.80981 0.00051 199 7.57607 1978.01595 1900.95984 0.00053 200 7.58907 1976.27754 1892.25000 0.00053 201 7.60207 1974.54883 1900.95984 0.00053 202 7.61507 1972.82963 1927.21008 0.00052 203 7.62807 1971.11992 1936.00000 0.00052 204 7.64107 1969.41969 1883.56018 0.00053 205 7.65407 1967.72911 1874.88989 0.00053 206 7.66707 1966.04804 1944.80981 0.00051 207 7.68007 1964.37644 1927.21008 0.00052 208 7.69307 1962.71428 1883.56018 0.00053 209 7.70607 1961.06170 1918.43994 0.00052 210 7.71907 1959.41867 1936.00000 0.00052 211 7.73207 1957.78507 1944.80981 0.00051 212 7.74507 1956.16090 1980.25000 0.00050 213 7.75807 1954.54623 1936.00000 0.00052 214 7.77107 1952.94127 1927.21008 0.00052 215 7.78407 1951.34623 1936.00000 0.00052 216 7.79707 1949.76182 1927.21008 0.00052 217 7.81007 1948.18876 1909.69006 0.00052 218 7.82307 1946.62925 1900.95984 0.00053 219 7.83607 1945.08401 1900.95984 0.00053 220 7.84907 1943.55407 1909.69006 0.00052 221 7.86207 1942.04129 1953.64001 0.00051 222 7.87507 1940.55008 1900.95984 0.00053 223 7.88807 1939.07953 1892.25000 0.00053 224 7.90107 1937.61683 1909.69006 0.00052 225 7.91407 1936.16941 1849.00000 0.00054 226 7.92707 1934.75054 1936.00000 0.00052 227 7.94007 1933.37774 1918.43994 0.00052 228 7.95307 1932.01877 1883.56018 0.00053 229 7.96607 1930.64546 1831.83997 0.00055 230 7.97907 1929.22742 1900.95984 0.00053 231 7.99207 1927.78931 1857.60986 0.00054 232 8.00507 1926.35918 1892.25000 0.00053 233 8.01807 1924.93785 1918.43994 0.00052 234 8.03107 1923.52598 1953.64001 0.00051 235 8.04407 1922.12402 1909.69006 0.00052 236 8.05707 1920.73154 1900.95984 0.00053 237 8.07007 1919.34853 1883.56018 0.00053 238 8.08307 1917.97500 1840.41016 0.00054 239 8.09607 1916.61140 1892.25000 0.00053 240 8.10907 1915.25742 1927.21008 0.00052 241 8.12207 1913.91298 1900.95984 0.00053 242 8.13507 1912.57807 1857.60986 0.00054 243 8.14807 1911.25306 1927.21008 0.00052 244 8.16107 1909.93790 1909.69006 0.00052 245 8.17407 1908.63235 1866.24011 0.00054 246 8.18707 1907.33642 1857.60986 0.00054 247 8.20007 1906.05034 1866.24011 0.00054 248 8.21307 1904.77441 1883.56018 0.00053 249 8.22607 1903.50818 1883.56018 0.00053 250 8.23907 1902.25169 1918.43994 0.00052 251 8.25207 1901.00499 1840.41016 0.00054 252 8.26507 1899.76880 1900.95984 0.00053 253 8.27807 1898.54246 1840.41016 0.00054 254 8.29107 1897.32599 1918.43994 0.00052 255 8.30407 1896.11940 1849.00000 0.00054 256 8.31707 1894.92349 1909.69006 0.00052 257 8.33007 1893.73774 1892.25000 0.00053 258 8.34307 1892.56204 1936.00000 0.00052 259 8.35607 1891.39641 1883.56018 0.00053 260 8.36907 1890.24149 1962.48999 0.00051 261 8.38207 1889.09723 1823.29004 0.00055 262 8.39507 1887.96324 1806.25000 0.00055 263 8.40807 1886.83956 1874.88989 0.00053 264 8.42107 1885.72663 1857.60986 0.00054 265 8.43407 1884.62497 1866.24011 0.00054 266 8.44707 1883.53387 1900.95984 0.00053 267 8.46007 1882.45337 1883.56018 0.00053 268 8.47307 1881.38367 1814.75989 0.00055 269 8.48607 1880.32601 1883.56018 0.00053 270 8.49907 1879.27931 1857.60986 0.00054 271 8.51207 1878.24370 1789.28992 0.00056 272 8.52507 1877.21934 1789.28992 0.00056 273 8.53807 1876.20826 1831.83997 0.00055 274 8.55107 1875.20984 1849.00000 0.00054 275 8.56407 1874.22407 1789.28992 0.00056 276 8.57707 1873.25127 1814.75989 0.00055 277 8.59007 1872.29351 1857.60986 0.00054 278 8.60307 1871.35122 1883.56018 0.00053 279 8.61607 1870.42395 1883.56018 0.00053 280 8.62907 1869.51238 1874.88989 0.00053 281 8.64207 1868.61900 1849.00000 0.00054 282 8.65507 1867.74782 1840.41016 0.00054 283 8.66807 1866.89844 1840.41016 0.00054 284 8.68107 1866.07381 1840.41016 0.00054 285 8.69407 1865.27861 1831.83997 0.00055 286 8.70707 1864.53365 1772.40991 0.00056 287 8.72007 1863.83586 1814.75989 0.00055 288 8.73307 1863.18300 1849.00000 0.00054 289 8.74607 1862.57104 1857.60986 0.00054 290 8.75907 1861.98409 1874.88989 0.00053 291 8.77207 1861.44070 1874.88989 0.00053 292 8.78507 1860.94824 1806.25000 0.00055 293 8.79807 1860.51364 1849.00000 0.00054 294 8.81107 1860.15689 1849.00000 0.00054 295 8.82407 1859.87912 1814.75989 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8968.08984 0.00011 1810 28.51907 9062.45684 9235.20996 0.00011 1811 28.53207 9089.83736 9331.55957 0.00011 1812 28.54507 8976.70066 9177.64063 0.00011 1813 28.55807 8739.23291 8911.36035 0.00011 1814 28.57107 8380.86625 8611.84082 0.00012 1815 28.58407 7941.39633 8136.03955 0.00012 1816 28.59707 7449.62512 7534.24072 0.00013 1817 28.61007 6920.12846 6988.95996 0.00014 1818 28.62307 6371.11708 6448.09033 0.00016 1819 28.63607 5841.54820 5821.69043 0.00017 1820 28.64907 5346.95539 5358.23975 0.00019 1821 28.66207 4895.06910 4914.00977 0.00020 1822 28.67507 4494.10259 4435.55957 0.00023 1823 28.68807 4160.71523 4070.43994 0.00025 1824 28.70107 3870.06421 3769.96021 0.00027 1825 28.71407 3618.13836 3528.36011 0.00028 1826 28.72707 3400.89355 3329.29004 0.00030 1827 28.74007 3222.40802 3124.81006 0.00032 1828 28.75307 3067.77887 2959.36011 0.00034 1829 28.76607 2932.55383 2798.41016 0.00036 1830 28.77907 2814.29662 2724.84009 0.00037 1831 28.79207 2713.66159 2631.68994 0.00038 1832 28.80507 2626.13101 2540.16016 0.00039 1833 28.81807 2548.09802 2430.48999 0.00041 1834 28.83107 2478.58918 2371.69019 0.00042 1835 28.84407 2417.44190 2294.41016 0.00044 1836 28.85707 2363.93047 2304.00000 0.00043 1837 28.87007 2315.45095 2275.29004 0.00044 1838 28.88307 2271.51896 2171.55981 0.00046 1839 28.89607 2231.78700 2116.00000 0.00047 1840 28.90907 2196.74963 2079.35986 0.00048 1841 28.92207 2164.57601 1989.15991 0.00050 1842 28.93507 2135.03529 2007.03992 0.00050 1843 28.94807 2107.89955 2025.00000 0.00049 1844 28.96107 2083.57670 1998.09009 0.00050 1845 28.97407 2061.16283 1989.15991 0.00050 1846 28.98707 2040.39249 1953.64001 0.00051 1847 29.00007 2021.13723 1962.48999 0.00051 1848 29.01307 2003.52889 1883.56018 0.00053 1849 29.02607 1987.26909 1840.41016 0.00054 1850 29.03907 1972.05502 1900.95984 0.00053 1851 29.05207 1957.80677 1953.64001 0.00051 1852 29.06507 1944.55894 1874.88989 0.00053 1853 29.07807 1932.30999 1823.29004 0.00055 1854 29.09107 1920.75629 1849.00000 0.00054 1855 29.10407 1909.85882 1806.25000 0.00055 1856 29.11707 1899.59701 1823.29004 0.00055 1857 29.13007 1890.07378 1764.00000 0.00057 1858 29.14307 1881.05942 1797.76013 0.00056 1859 29.15607 1872.60116 1797.76013 0.00056 1860 29.16907 1864.73484 1738.89001 0.00058 1861 29.18207 1857.48016 1797.76013 0.00056 1862 29.19507 1850.67060 1797.76013 0.00056 1863 29.20807 1844.27590 1806.25000 0.00055 1864 29.22107 1838.28384 1755.61011 0.00057 1865 29.23407 1832.72545 1831.83997 0.00055 1866 29.24707 1827.55363 1755.61011 0.00057 1867 29.26007 1822.71380 1730.55981 0.00058 1868 29.27307 1818.21813 1713.96008 0.00058 1869 29.28607 1814.06449 1764.00000 0.00057 1870 29.29907 1810.26923 1689.20984 0.00059 1871 29.31207 1806.76858 1705.68994 0.00059 1872 29.32507 1803.61699 1713.96008 0.00058 1873 29.33807 1800.76578 1806.25000 0.00055 1874 29.35107 1798.27405 1764.00000 0.00057 1875 29.36407 1796.07671 1823.29004 0.00055 1876 29.37707 1794.24293 1789.28992 0.00056 1877 29.39007 1792.74852 1747.23999 0.00057 1878 29.40307 1791.61646 1664.63989 0.00060 1879 29.41607 1790.80411 1656.49011 0.00060 1880 29.42907 1790.39903 1764.00000 0.00057 1881 29.44207 1790.45841 1772.40991 0.00056 1882 29.45507 1791.02175 1722.25000 0.00058 1883 29.46807 1792.05296 1697.44006 0.00059 1884 29.48107 1793.59624 1738.89001 0.00058 1885 29.49407 1795.80204 1764.00000 0.00057 1886 29.50707 1798.60181 1713.96008 0.00058 1887 29.52007 1802.05049 1738.89001 0.00058 1888 29.53307 1806.16436 1738.89001 0.00058 1889 29.54607 1811.37829 1722.25000 0.00058 1890 29.55907 1817.57871 1747.23999 0.00057 1891 29.57207 1824.89519 1738.89001 0.00058 1892 29.58507 1833.36934 1747.23999 0.00057 1893 29.59807 1843.61617 1755.61011 0.00057 1894 29.61107 1855.62192 1764.00000 0.00057 1895 29.62407 1869.48049 1797.76013 0.00056 1896 29.63707 1885.38123 1831.83997 0.00055 1897 29.65007 1904.23381 1849.00000 0.00054 1898 29.66307 1926.65929 1840.41016 0.00054 1899 29.67607 1952.60542 1874.88989 0.00053 1900 29.68907 1982.52384 1909.69006 0.00052 1901 29.70207 2017.62069 1971.36011 0.00051 1902 29.71507 2060.31454 1980.25000 0.00050 1903 29.72807 2109.94502 2016.01013 0.00050 1904 29.74107 2167.27395 2079.35986 0.00048 1905 29.75407 2233.23375 2171.55981 0.00046 1906 29.76707 2313.02241 2237.29004 0.00045 1907 29.78007 2402.62941 2294.41016 0.00044 1908 29.79307 2501.12384 2450.25000 0.00041 1909 29.80607 2606.89171 2621.44019 0.00038 1910 29.81907 2715.72253 2683.23999 0.00037 1911 29.83207 2816.96219 2787.83984 0.00036 1912 29.84507 2904.22338 2905.21021 0.00034 1913 29.85807 2972.05667 2916.00000 0.00034 1914 29.87107 3007.92230 2926.80981 0.00034 1915 29.88407 3010.69355 2937.64014 0.00034 1916 29.89707 2989.48616 2992.09009 0.00033 1917 29.91007 2947.27481 2981.15991 0.00034 1918 29.92307 2886.06048 2905.21021 0.00034 1919 29.93607 2808.35048 2862.25000 0.00035 1920 29.94907 2721.15298 2787.83984 0.00036 1921 29.96207 2626.87145 2756.25000 0.00036 1922 29.97507 2528.17604 2641.96021 0.00038 1923 29.98807 2430.96247 2500.00000 0.00040 1924 30.00107 2339.32377 2450.25000 0.00041 1925 30.01407 2254.68740 2352.25000 0.00043 1926 30.02707 2178.28905 2171.55981 0.00046 1927 30.04007 2113.53415 2079.35986 0.00048 1928 30.05307 2057.47305 2007.03992 0.00050 1929 30.06607 2008.56258 2025.00000 0.00049 1930 30.07907 1966.05615 2025.00000 0.00049 1931 30.09207 1930.18038 1980.25000 0.00050 1932 30.10507 1899.44471 1936.00000 0.00052 1933 30.11807 1872.21681 1840.41016 0.00054 1934 30.13107 1847.98626 1892.25000 0.00053 1935 30.14407 1826.66811 1814.75989 0.00055 1936 30.15707 1808.17190 1823.29004 0.00055 1937 30.17007 1791.42691 1780.84009 0.00056 1938 30.18307 1776.24034 1797.76013 0.00056 1939 30.19607 1762.45491 1789.28992 0.00056 1940 30.20907 1750.35903 1797.76013 0.00056 1941 30.22207 1739.25409 1764.00000 0.00057 1942 30.23507 1729.07841 1705.68994 0.00059 1943 30.24807 1719.81043 1705.68994 0.00059 1944 30.26107 1711.56185 1730.55981 0.00058 1945 30.27407 1704.02263 1648.35986 0.00061 1946 30.28707 1697.09088 1656.49011 0.00060 1947 30.30007 1690.75824 1640.25000 0.00061 1948 30.31307 1685.02592 1632.16016 0.00061 1949 30.32607 1679.78114 1608.00989 0.00062 1950 30.33907 1674.92733 1656.49011 0.00060 1951 30.35207 1670.46284 1568.15991 0.00064 1952 30.36507 1666.38015 1664.63989 0.00060 1953 30.37807 1662.64810 1616.04004 0.00062 1954 30.39107 1659.18435 1624.08997 0.00062 1955 30.40407 1655.98576 1624.08997 0.00062 1956 30.41707 1653.04247 1632.16016 0.00061 1957 30.43007 1650.37675 1640.25000 0.00061 1958 30.44307 1647.90501 1552.36011 0.00064 1959 30.45607 1645.60713 1600.00000 0.00063 1960 30.46907 1643.48932 1544.48999 0.00065 1961 30.48207 1641.57225 1656.49011 0.00060 1962 30.49507 1639.80876 1568.15991 0.00064 1963 30.50807 1638.18679 1584.03992 0.00063 1964 30.52107 1636.71522 1560.25000 0.00064 1965 30.53407 1635.43236 1672.81018 0.00060 1966 30.54707 1634.30002 1592.01013 0.00063 1967 30.56007 1633.29434 1584.03992 0.00063 1968 30.57307 1632.42267 1624.08997 0.00062 1969 30.58607 1631.69697 1624.08997 0.00062 1970 30.59907 1631.12323 1552.36011 0.00064 1971 30.61207 1630.67829 1584.03992 0.00063 1972 30.62507 1630.37601 1552.36011 0.00064 1973 30.63807 1630.23790 1584.03992 0.00063 1974 30.65107 1630.27254 1664.63989 0.00060 1975 30.66407 1630.45662 1648.35986 0.00061 1976 30.67707 1630.80200 1624.08997 0.00062 1977 30.69007 1631.33116 1648.35986 0.00061 1978 30.70307 1632.07283 1656.49011 0.00060 1979 30.71607 1633.01065 1640.25000 0.00061 1980 30.72907 1634.15805 1632.16016 0.00061 1981 30.74207 1635.54735 1584.03992 0.00063 1982 30.75507 1637.24780 1632.16016 0.00061 1983 30.76807 1639.23731 1722.25000 0.00058 1984 30.78107 1641.55632 1689.20984 0.00059 1985 30.79407 1644.26179 1681.00000 0.00059 1986 30.80707 1647.43736 1681.00000 0.00059 1987 30.82007 1651.12257 1738.89001 0.00058 1988 30.83307 1655.34626 1697.44006 0.00059 1989 30.84607 1660.27659 1772.40991 0.00056 1990 30.85907 1666.03464 1772.40991 0.00056 1991 30.87207 1672.74456 1722.25000 0.00058 1992 30.88507 1680.30935 1780.84009 0.00056 1993 30.89807 1688.83547 1823.29004 0.00055 1994 30.91107 1698.38152 1857.60986 0.00054 1995 30.92407 1708.88385 1874.88989 0.00053 1996 30.93707 1719.84807 1883.56018 0.00053 1997 30.95007 1731.08013 1953.64001 0.00051 1998 30.96307 1742.19898 1918.43994 0.00052 1999 30.97607 1751.92260 1900.95984 0.00053 2000 30.98907 1760.28319 1944.80981 0.00051 2001 31.00207 1767.39954 1953.64001 0.00051 2002 31.01507 1773.32874 1936.00000 0.00052 2003 31.02807 1777.75315 1953.64001 0.00051 2004 31.04107 1781.61642 1971.36011 0.00051 2005 31.05407 1785.50164 1944.80981 0.00051 2006 31.06707 1789.82312 1909.69006 0.00052 2007 31.08007 1794.50411 1980.25000 0.00050 2008 31.09307 1800.04807 1989.15991 0.00050 2009 31.10607 1807.24844 1989.15991 0.00050 2010 31.11907 1816.98566 2007.03992 0.00050 2011 31.13207 1829.35764 2034.00989 0.00049 2012 31.14507 1844.95253 2043.04004 0.00049 2013 31.15807 1864.28906 2052.08984 0.00049 2014 31.17107 1888.94027 2106.81006 0.00047 2015 31.18407 1918.30303 2152.96021 0.00046 2016 31.19707 1952.76780 2199.61011 0.00045 2017 31.21007 1992.49798 2199.61011 0.00045 2018 31.22307 2039.16119 2246.76025 0.00045 2019 31.23607 2089.87627 2323.23999 0.00043 2020 31.24907 2143.38492 2381.43994 0.00042 2021 31.26207 2198.14528 2420.64014 0.00041 2022 31.27507 2248.44520 2470.09009 0.00040 2023 31.28807 2290.79826 2570.48999 0.00039 2024 31.30107 2323.50534 2550.25000 0.00039 2025 31.31407 2344.78059 2550.25000 0.00039 2026 31.32707 2349.03136 2530.08984 0.00040 2027 31.34007 2342.38942 2530.08984 0.00040 2028 31.35307 2327.48259 2540.16016 0.00039 2029 31.36607 2305.71035 2510.00977 0.00040 2030 31.37907 2276.80533 2450.25000 0.00041 2031 31.39207 2243.57790 2460.15991 0.00041 2032 31.40507 2207.95921 2361.95996 0.00042 2033 31.41807 2171.42435 2323.23999 0.00043 2034 31.43107 2135.68676 2237.29004 0.00045 2035 31.44407 2103.61610 2265.75977 0.00044 2036 31.45707 2075.97060 2246.76025 0.00045 2037 31.47007 2053.87645 2152.96021 0.00046 2038 31.48307 2038.75924 2106.81006 0.00047 2039 31.49607 2030.70125 2106.81006 0.00047 2040 31.50907 2028.62197 2171.55981 0.00046 2041 31.52207 2032.73786 2143.68994 0.00047 2042 31.53507 2044.76780 2134.44019 0.00047 2043 31.54807 2064.03461 2246.76025 0.00045 2044 31.56107 2089.97986 2256.25000 0.00044 2045 31.57407 2122.90346 2265.75977 0.00044 2046 31.58707 2165.14179 2209.00000 0.00045 2047 31.60007 2216.56087 2313.60986 0.00043 2048 31.61307 2275.65062 2361.95996 0.00042 2049 31.62607 2341.72661 2430.48999 0.00041 2050 31.63907 2413.92632 2480.04004 0.00040 2051 31.65207 2488.37198 2430.48999 0.00041 2052 31.66507 2558.75124 2621.44019 0.00038 2053 31.67807 2620.96718 2652.25000 0.00038 2054 31.69107 2670.98920 2693.61011 0.00037 2055 31.70407 2699.24900 2652.25000 0.00038 2056 31.71707 2707.64716 2756.25000 0.00036 2057 31.73007 2700.18750 2735.29004 0.00037 2058 31.74307 2678.87466 2724.84009 0.00037 2059 31.75607 2645.34844 2777.29004 0.00036 2060 31.76907 2600.92652 2787.83984 0.00036 2061 31.78207 2549.91106 2580.63989 0.00039 2062 31.79507 2493.63273 2570.48999 0.00039 2063 31.80807 2433.56420 2520.04004 0.00040 2064 31.82107 2372.20454 2590.81006 0.00039 2065 31.83407 2313.50126 2342.56006 0.00043 2066 31.84707 2259.00822 2313.60986 0.00043 2067 31.86007 2209.78366 2209.00000 0.00045 2068 31.87307 2167.39894 2143.68994 0.00047 2069 31.88607 2132.73828 2116.00000 0.00047 2070 31.89907 2103.85703 2097.63989 0.00048 2071 31.91207 2080.31769 2007.03992 0.00050 2072 31.92507 2061.89171 1953.64001 0.00051 2073 31.93807 2049.00304 1980.25000 0.00050 2074 31.95107 2040.04233 1971.36011 0.00051 2075 31.96407 2034.44912 1971.36011 0.00051 2076 31.97707 2032.23948 2007.03992 0.00050 2077 31.99007 2033.43712 1989.15991 0.00050 2078 32.00307 2038.00472 1971.36011 0.00051 2079 32.01607 2045.24006 1953.64001 0.00051 2080 32.02907 2055.39169 1989.15991 0.00050 2081 32.04207 2068.79754 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69.69007 810.17178 789.61005 0.00127 4978 69.70307 810.34551 745.28998 0.00134 4979 69.71607 810.55968 800.88995 0.00125 4980 69.72907 810.81945 812.25000 0.00123 4981 69.74207 811.12734 829.43994 0.00121 4982 69.75507 811.47999 846.81000 0.00118 4983 69.76807 811.87339 864.35999 0.00116 4984 69.78107 812.30882 835.20996 0.00120 4985 69.79407 812.78896 789.61005 0.00127 4986 69.80707 813.30489 806.56000 0.00124 4987 69.82007 813.85149 852.64001 0.00117 4988 69.83307 814.42188 823.69006 0.00121 4989 69.84607 815.00728 784.00000 0.00128 4990 69.85907 815.59859 795.24005 0.00126 4991 69.87207 816.18637 823.69006 0.00121 4992 69.88507 816.75966 756.25000 0.00132 4993 69.89807 817.30043 812.25000 0.00123 4994 69.91107 817.79969 823.69006 0.00121 4995 69.92407 818.24505 806.56000 0.00124 4996 69.93707 818.63373 876.16003 0.00114 4997 69.95007 818.95375 846.81000 0.00118 4998 69.96307 819.19894 772.83997 0.00129 4999 69.97607 819.36362 750.75995 0.00133 #============================================================================== # Reflections Data Block #============================================================================== _reflns_number_total ? #Can find this by looking at line numbers in table below _reflns_limit_h_min ? #All of these - see table below _reflns_limit_h_max ? _reflns_limit_k_min ? _reflns_limit_k_max ? _reflns_limit_l_min ? _reflns_limit_l_max ? _reflns_d_resolution_high ? #Look in column 4 below _reflns_d_resolution_low ? # start Validation Reply Form _vrf_ATOM006_I ; PROBLEM: _atom_site_U_iso_or_equiv is missing RESPONSE: Thermal parameters quoted in Beq ; _vrf_GEOM001_I ; PROBLEM: _geom_bond_atom_site_label_1 is missing RESPONSE: Topas is used for Rietveld refinement. The list of bonds generated by Topas is not suitable for checkcif ; _vrf_GEOM003_I ; PROBLEM: _geom_bond_distance is missing RESPONSE: Topas is used for Rietveld refinement. The list of bonds generated by Topas is not suitable for checkcif ; _vrf_GEOM006_I ; PROBLEM: _geom_angle_atom_site_label_2 is missing RESPONSE: Topas is used for Rietveld refinement. The list of angles generated by Topas is not suitable for checkcif ; _vrf_GEOM007_I ; PROBLEM: _geom_angle_atom_site_label_3 is missing RESPONSE: Topas is used for Rietveld refinement. The list of angles generated by Topas is not suitable for checkcif ; # end Validation Reply Form #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#