#============================================================================== # 2,9-Dichloro-6,13-dihydroquinacridone from Rietveld refinement # Model B1Z1 data_DCDHQ_B1Z1_RR _chemical_name_common '2,9-dichloro-6,13-dihydro-quinacridone' _chemical_formula_moiety 'C20 H12 Cl2 N2 O2' _space_group_crystal_system triclinic _space_group_name_H-M_alt 'P -1' _space_group_IT_number 2 _space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.8471(17) _cell_length_b 6.7126(15) _cell_length_c 15.6726(60) _cell_angle_alpha 87.522(21) _cell_angle_beta 91.459(52) _cell_angle_gamma 74.988(22) _cell_volume 390.26(25) _cell_formula_units_Z 1 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_U_iso_or_equiv C2 C -0.1054(23) 1.2187(11) 0.49361(44) 3 0.03800 C3 C 0.0603(31) 1.1167(13) 0.57030(50) 3 0.03800 C4 C 0.1619(31) 0.9182(11) 0.57736(53) 3 0.03800 H5 H 0.047(17) 1.3221(42) 0.4672(33) 3.6 0.04559 H6 H -0.342(15) 1.3130(38) 0.5095(25) 3.6 0.04559 N7 N 0.3256(24) 0.8254(12) 0.64973(52) 3 0.03800 C8 C 0.1062(26) 1.2389(13) 0.63748(53) 3 0.03800 H9 H 0.397(16) 0.6722(44) 0.6557(20) 3.6 0.04559 O10 O 0.0099(45) 1.4132(25) 0.63088(77) 3 0.03800 C11 C 0.2900(27) 1.1357(13) 0.71256(50) 3 0.03800 C12 C 0.3966(26) 0.9304(11) 0.71676(49) 3 0.03800 C13 C 0.3670(28) 1.2441(13) 0.78089(54) 3 0.03800 H14 H 0.292(17) 1.3996(47) 0.7763(18) 3.6 0.04559 C15 C 0.5841(24) 0.8197(13) 0.78921(55) 3 0.03800 H16 H 0.661(14) 0.6538(44) 0.7898(18) 3.6 0.04559 C17 C 0.5521(30) 1.1402(14) 0.84998(61) 3 0.03800 C18 C 0.6668(26) 0.9137(13) 0.85256(56) 3 0.03800 H19 H 0.816(13) 0.8233(45) 0.9100(24) 3.6 0.04559 Cl20 Cl 0.6759(30) 1.2689(11) 0.93684(71) 3.6 0.04559 loop_ _pd_meas_2theta_scan _pd_proc_intensity_total _pd_calc_intensity_total _pd_proc_ls_weight 3.00000 1372.00000 1389.75294 0.00073 3.02000 1403.00000 1379.68372 0.00071 3.04000 1301.00000 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333.88110 0.00276 32.98000 352.00000 334.08136 0.00284 33.00000 388.00000 334.56048 0.00258 33.02000 352.00000 335.31857 0.00284 33.04000 338.00000 336.36572 0.00296 33.06000 321.00000 337.72108 0.00312 33.08000 353.00000 339.41102 0.00283 33.10000 353.00000 341.47009 0.00283 33.12000 356.00000 343.94209 0.00281 33.14000 369.00000 346.88101 0.00271 33.16000 358.00000 350.35098 0.00279 33.18000 358.00000 354.42483 0.00279 33.20000 393.00000 359.18020 0.00254 33.22000 377.00000 364.69198 0.00265 33.24000 380.00000 371.02488 0.00263 33.26000 389.00000 378.22977 0.00257 33.28000 417.00000 386.30845 0.00240 33.30000 413.00000 395.22554 0.00242 33.32000 406.00000 404.89564 0.00246 33.34000 417.00000 415.17772 0.00240 33.36000 452.00000 425.85740 0.00221 33.38000 437.00000 436.61166 0.00229 33.40000 409.00000 446.96047 0.00244 33.42000 414.00000 456.23023 0.00242 33.44000 402.00000 463.57308 0.00249 33.46000 405.00000 468.08806 0.00247 33.48000 412.00000 469.05123 0.00243 33.50000 421.00000 466.17844 0.00238 33.52000 411.00000 459.77186 0.00243 33.54000 406.00000 450.64350 0.00246 33.56000 421.00000 439.86645 0.00238 33.58000 392.00000 428.52437 0.00255 33.60000 368.00000 417.59305 0.00272 33.62000 429.00000 407.96590 0.00233 33.64000 419.00000 400.55342 0.00239 33.66000 403.00000 396.36865 0.00248 33.68000 407.00000 396.51740 0.00246 33.70000 369.00000 402.02662 0.00271 33.72000 431.00000 413.48277 0.00232 33.74000 431.00000 430.53369 0.00232 33.76000 397.00000 451.41641 0.00252 33.78000 409.00000 472.75222 0.00244 33.80000 410.00000 489.83352 0.00244 33.82000 417.00000 497.50709 0.00240 33.84000 390.00000 491.56964 0.00256 33.86000 420.00000 470.29368 0.00238 33.88000 408.00000 435.23733 0.00245 33.90000 406.00000 390.61712 0.00246 33.92000 387.00000 341.61919 0.00258 33.94000 345.00000 292.78343 0.00290 33.96000 331.00000 247.09555 0.00302 33.98000 357.00000 205.78193 0.00280 #============================================================================== # 2,9-Dichloro-6,13-dihydroquinacridone from Rietveld refinement # Model B1 data_DCDHQ_B1_RR _chemical_name_common '2,9-dichloro-6,13-dihydro-quinacridone' _chemical_formula_moiety 'C20 H12 Cl2 N2 O2' _space_group_crystal_system triclinic _space_group_name_H-M_alt 'P -1' _space_group_IT_number 2 _space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.8523(8) _cell_length_b 12.966(3) _cell_length_c 16.718(4) _cell_angle_alpha 69.891(13) _cell_angle_beta 84.101(19) _cell_angle_gamma 88.11(2) _cell_volume 779.99(30) _cell_formula_units_Z 2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type C2 C 0.36342 0.15428 0.48018 0.0348 Uiso C3 C 0.46545 0.16759 0.55785 0.0348 Uiso C4 C 0.46305 0.26097 0.56605 0.0348 Uiso H5 H 0.60950 0.13060 0.45050 0.0418 Uiso H6 H 0.20020 0.08110 0.49680 0.0418 Uiso N7 N 0.55404 0.26204 0.64146 0.0348 Uiso C8 C 0.56093 0.07096 0.62377 0.0348 Uiso H9 H 0.56670 0.33380 0.65530 0.0418 Uiso O10 O 0.54860 -0.01380 0.60810 0.0348 Uiso C11 C 0.65638 0.07156 0.70332 0.0348 Uiso C12 C 0.64165 0.17298 0.70715 0.0348 Uiso C13 C 0.75817 -0.01191 0.77383 0.0348 Uiso H14 H 0.79680 -0.09110 0.77720 0.0418 Uiso C15 C 0.70548 0.20100 0.77522 0.0348 Uiso H16 H 0.65210 0.29120 0.76290 0.0418 Uiso C17 C 0.82741 0.01190 0.84169 0.0348 Uiso C18 C 0.80225 0.11935 0.84855 0.0348 Uiso H19 H 0.86980 0.13090 0.90920 0.0418 Uiso Cl20 Cl 0.93932 -0.09380 0.93288 0.0355 Uiso C21 C 0.37579 0.36432 0.49481 0.0348 Uiso C22 C 0.23860 0.34994 0.41790 0.0348 Uiso C23 C 0.21940 0.25203 0.41270 0.0348 Uiso H24 H 0.17270 0.41570 0.51930 0.0418 Uiso H25 H 0.64100 0.41120 0.47700 0.0418 Uiso N26 N 0.07525 0.24624 0.33815 0.0348 Uiso C27 C 0.11257 0.44529 0.34883 0.0348 Uiso H28 H 0.02760 0.17430 0.32240 0.0418 Uiso O29 O 0.12550 0.53940 0.34830 0.0348 Uiso C30 C -0.02250 0.43625 0.27730 0.0348 Uiso C31 C -0.03507 0.33484 0.27437 0.0348 Uiso C32 C -0.14151 0.51761 0.21041 0.0348 Uiso H33 H -0.16200 0.59800 0.20600 0.0418 Uiso C34 C -0.14946 0.30633 0.20926 0.0348 Uiso H35 H -0.11530 0.21560 0.22330 0.0418 Uiso C36 C -0.25661 0.49680 0.14381 0.0348 Uiso C37 C -0.26985 0.38888 0.13625 0.0348 Uiso H38 H -0.38430 0.37830 0.07830 0.0418 Uiso Cl39 Cl -0.37215 0.61290 0.05955 0.0355 Uiso #============================================================================== # 2,9-Dichloro-6,13-dihydroquinacridone from Rietveld refinement # Model C1 data_DCDHQ_C1_RR _chemical_name_common '2,9-dichloro-6,13-dihydro-quinacridone' _chemical_formula_moiety 'C20 H12 Cl2 N2 O2' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 6.5078(6) _cell_length_b 4.1126(7) _cell_length_c 31.564(10) _cell_angle_alpha 90 _cell_angle_beta 93.265(17) _cell_angle_gamma 90 _cell_volume 843.4(3) _cell_formula_units_Z 2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_U_iso_or_equiv C2 C 0.30858 0.18936 0.48285 1.32668 0.01680 C3 C 0.38619 0.20225 0.52867 1.32668 0.01680 C4 C 0.57781 0.06134 0.54245 1.32668 0.01680 H5 H 0.13738 0.21409 0.47565 1.592016 0.02016 H6 H 0.36331 0.44888 0.47162 1.592016 0.02016 N7 N 0.64944 0.09274 0.58080 1.32668 0.01680 C8 C 0.26098 0.41790 0.55709 1.32668 0.01680 H9 H 0.78076 0.02531 0.58790 1.592016 0.02016 O10 O 0.08425 0.53223 0.54552 1.32668 0.01680 C11 C 0.34138 0.44767 0.59871 1.32668 0.01680 C12 C 0.55160 0.25571 0.61115 1.32668 0.01680 C13 C 0.24011 0.66608 0.63181 1.32668 0.01680 H14 H 0.09356 0.83393 0.62097 1.592016 0.02016 C15 C 0.64642 0.25454 0.65490 1.32668 0.01680 H16 H 0.80028 0.07274 0.66415 1.592016 0.02016 C17 C 0.34119 0.67591 0.67466 1.32668 0.01680 C18 C 0.55228 0.45806 0.68713 1.32668 0.01680 H19 H 0.63242 0.46315 0.72269 1.592016 0.02016 Cl20 Cl 0.21994 0.85249 0.71657 1.72923 0.02190 #============================================================================== # 2,9-Dichloro-6,13-dihydroquinacridone from Rietveld refinement # Model A3 data_DCDHQ_A3_RR _chemical_name_common '2,9-dichloro-6,13-dihydro-quinacridone' _chemical_formula_moiety 'C20 H12 Cl2 N2 O2' _space_group_crystal_system triclinic _space_group_name_H-M_alt 'P -1' _space_group_IT_number 2 _space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.89656(77) _cell_length_b 6.7481(14) _cell_length_c 15.6556(35) _cell_angle_alpha 86.994(18) _cell_angle_beta 89.290(29) _cell_angle_gamma 73.769(35) _cell_volume 394.70(16) _cell_formula_units_Z 1 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_U_iso_or_equiv C2 C -0.21317 0.22969 -0.00011 3.51849 0.04456 C3 C 0.0771 0.12103 0.07017 3.51849 0.04456 C4 C 0.31135 -0.082 0.0584 3.51849 0.04456 H5 H -0.5013 0.34197 0.03292 4.222188 0.05347 H6 H -0.09001 0.3519 -0.04831 4.222188 0.05347 N7 N 0.54673 -0.17959 0.12052 3.51849 0.04456 C8 C 0.05156 0.22468 0.15403 3.51849 0.04456 H9 H 0.76731 -0.31724 0.10433 4.222188 0.05347 O10 O -0.13027 0.40071 0.16006 3.51849 0.04456 C11 C 0.31367 0.12309 0.22017 3.51849 0.04456 C12 C 0.57386 -0.077 0.20515 3.51849 0.04456 C13 C 0.36751 0.22661 0.28718 3.51849 0.04456 H14 H 0.13801 0.36671 0.30752 4.222188 0.05347 C15 C 0.88307 -0.17142 0.26915 3.51849 0.04456 H16 H 1.07115 -0.31589 0.25735 4.222188 0.05347 C17 C 0.63039 0.13565 0.34381 3.51849 0.04456 C18 C 0.89271 -0.09588 0.33122 3.51849 0.04456 H19 H 1.06136 -0.18325 0.38315 4.222188 0.05347 Cl20 Cl 0.6044 0.25452 0.44043 -3.11833 -0.03949 #============================================================================== # 2,9-Dichloro-6,13-dihydroquinacridone from DFT-D geometry optimization # Model A3 - Cell optimized data_DCDHQ_A3_DFTD _audit_creation_method 'Generated by CASTEP 6.100' _chemical_name_common '2,9-dichloro-6,13-dihydro-quinacridone' _chemical_formula_moiety 'C20 H12 Cl2 N2 O2' _chemical_formula_weight 383.22 _space_group_crystal_system triclinic _space_group_name_H-M_alt 'P -1' _space_group_IT_number 2 _space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.69660 _cell_length_b 6.59600 _cell_length_c 15.56260 _cell_angle_alpha 87.8850 _cell_angle_beta 88.9350 _cell_angle_gamma 76.0020 _cell_volume 367.922 _cell_formula_units_Z 1 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C2 C -0.17249 0.22979 -0.00290 C3 C 0.04258 0.12105 0.07280 C4 C 0.20733 -0.09043 0.07397 H5 H -0.45213 0.31634 0.01801 H6 H -0.04239 0.35282 -0.03009 N7 N 0.40759 -0.18617 0.14264 C8 C 0.08291 0.24579 0.14376 H9 H 0.54950 -0.34331 0.14001 O10 O -0.06298 0.44160 0.14411 C11 C 0.30514 0.13824 0.21557 C12 C 0.46097 -0.07897 0.21349 C13 C 0.36966 0.24672 0.28735 H14 H 0.25924 0.41513 0.28778 C15 C 0.66723 -0.18538 0.28344 H16 H 0.78093 -0.35332 0.27993 C17 C 0.57457 0.14035 0.35529 C18 C 0.72257 -0.07718 0.35421 H19 H 0.88177 -0.15781 0.40881 Cl20 Cl 0.65099 0.27644 0.44298 #==============================================================================