# Electronic Supplementary Material (ESI) for Chemical Science. # This journal is © The Royal Society of Chemistry 2023 ####################################################################### # # 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_2022_06_20_dt_tftib-py_c5 _database_code_depnum_ccdc_archive 'CCDC 2217175' loop_ _audit_author_name _audit_author_address 'Damian Trzybinski' ;Biological and Chemical Research Centre, University of Warsaw Poland ; _audit_update_record ; 2022-11-03 deposited with the CCDC. 2023-02-08 downloaded from the CCDC. ; _audit_creation_date 2022-09-26 _audit_creation_method ; Olex2 1.2 (compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998) ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C6 F3 I3, 0.5(C4 H4 N2)' _chemical_formula_sum 'C8 H2 F3 I3 N' _chemical_formula_weight 549.81 _chemical_melting_point ? _chemical_oxdiff_formula ? _chemical_oxdiff_usercomment ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.1685(4) _cell_length_b 7.7161(3) _cell_length_c 16.7661(6) _cell_angle_alpha 90 _cell_angle_beta 99.439(4) _cell_angle_gamma 90 _cell_volume 1170.06(8) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9471 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.9220 _cell_measurement_theta_min 2.4620 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 8.019 _exptl_absorpt_correction_T_max 0.03629 _exptl_absorpt_correction_T_min 0.01791 _exptl_absorpt_correction_type sphere _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015) Spherical absorption correction using equivalent radius and absorption coefficient. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 3.121 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 972 _exptl_crystal_size_max 0.71 _exptl_crystal_size_mid 0.61 _exptl_crystal_size_min 0.44 _exptl_crystal_size_rad 0.36 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.1146 _diffrn_reflns_av_unetI/netI 0.0570 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 13981 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.123 _diffrn_reflns_theta_max 25.123 _diffrn_reflns_theta_min 2.252 _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.0013 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -17.00 58.00 1.00 1.00 -- 17.62 -99.00-150.00 75 2 \w -18.00 58.00 1.00 1.00 -- 17.62 -99.00 90.00 76 3 \w -7.00 86.00 1.00 1.00 -- 17.62 77.00 0.00 93 4 \w -7.00 84.00 1.00 1.00 -- 17.62 69.00-111.00 91 5 \w -18.00 58.00 1.00 1.00 -- 17.62 -99.00 -30.00 76 6 \w -45.00 37.00 1.00 1.00 -- 17.62 -37.00 90.00 82 7 \w -86.00 1.00 1.00 1.00 -- -17.70 -57.00 90.00 87 8 \w -1.00 51.00 1.00 1.00 -- -17.70 57.00-120.00 52 9 \w -90.00 -29.00 1.00 1.00 -- -17.70 -19.00 150.00 61 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Single source at offset, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0336341000 _diffrn_orient_matrix_UB_12 0.0242763000 _diffrn_orient_matrix_UB_13 -0.0335505000 _diffrn_orient_matrix_UB_21 0.0301512000 _diffrn_orient_matrix_UB_22 -0.0843841000 _diffrn_orient_matrix_UB_23 -0.0011511000 _diffrn_orient_matrix_UB_31 -0.0642113000 _diffrn_orient_matrix_UB_32 -0.0268978000 _diffrn_orient_matrix_UB_33 -0.0266749000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1986 _reflns_number_total 2080 _reflns_odcompleteness_completeness 99.96 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2008)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 1.886 _refine_diff_density_min -1.531 _refine_diff_density_rms 0.330 _refine_ls_extinction_coef 0.0178(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.159 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 137 _refine_ls_number_reflns 2080 _refine_ls_number_restraints 48 _refine_ls_R_factor_all 0.0484 _refine_ls_R_factor_gt 0.0463 _refine_ls_restrained_S_all 1.148 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0629P)^2^+0.1793P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1135 _refine_ls_wR_factor_ref 0.1156 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Uiso/Uaniso restraints and constraints Uanis(C6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005 Uanis(C2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005 3. Rigid body (RIGU) restrains C1, C2, C3, C4, C5, C6 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001 4.a Aromatic/amide H refined with riding coordinates: C7(H7), C8(H8) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary ? 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_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.5025(9) 0.1025(11) 0.1957(5) 0.0144(12) Uani 1 1 d . U . . . C2 C 0.3629(9) 0.0621(11) 0.2101(5) 0.0157(12) Uani 1 1 d . U . . . C3 C 0.2349(9) 0.0763(11) 0.1526(5) 0.0170(14) Uani 1 1 d . U . . . C4 C 0.2529(9) 0.1332(11) 0.0763(5) 0.0145(12) Uani 1 1 d . U . . . C5 C 0.3908(9) 0.1784(11) 0.0586(5) 0.0151(13) Uani 1 1 d . U . . . C6 C 0.5132(9) 0.1635(10) 0.1202(5) 0.0149(12) Uani 1 1 d . U . . . F1 F 0.3452(5) 0.0078(6) 0.2848(3) 0.0170(11) Uani 1 1 d . . . . . F2 F 0.1348(5) 0.1451(7) 0.0181(3) 0.0204(11) Uani 1 1 d . . . . . F3 F 0.6469(5) 0.2049(6) 0.1030(3) 0.0192(11) Uani 1 1 d . . . . . I1 I 0.68632(6) 0.07199(7) 0.28611(3) 0.0145(2) Uani 1 1 d . . . . . I2 I 0.02579(6) 0.02175(8) 0.18004(3) 0.0206(2) Uani 1 1 d . . . . . I3 I 0.41331(6) 0.26859(7) -0.05604(3) 0.0175(2) Uani 1 1 d . . . . . C7 C 0.8684(10) 0.0744(11) 0.4925(5) 0.0195(19) Uani 1 1 d . . . . . H7 H 0.7765 0.1274 0.4892 0.023 Uiso 1 1 calc R . . . . C8 C 1.0508(9) -0.0390(11) 0.4313(6) 0.0201(19) Uani 1 1 d . . . . . H8 H 1.0900 -0.0674 0.3852 0.024 Uiso 1 1 calc R . . . . N1 N 0.9176(8) 0.0354(10) 0.4238(4) 0.0192(16) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0227(13) 0.005(3) 0.0161(14) -0.0004(15) 0.0037(10) 0.0023(12) C2 0.0227(13) 0.008(3) 0.0166(14) 0.0009(14) 0.0035(10) 0.0020(14) C3 0.0228(13) 0.011(4) 0.0170(15) 0.0021(17) 0.0033(10) 0.0014(12) C4 0.0228(13) 0.004(3) 0.0164(14) 0.0000(15) 0.0035(10) 0.0020(12) C5 0.0229(13) 0.006(3) 0.0163(14) 0.0002(14) 0.0034(10) 0.0016(15) C6 0.0228(13) 0.006(3) 0.0161(14) -0.0001(15) 0.0035(10) 0.0019(12) F1 0.024(3) 0.015(3) 0.013(3) 0.000(2) 0.0050(19) -0.0001(19) F2 0.026(3) 0.018(3) 0.016(3) -0.001(2) 0.0014(19) -0.001(2) F3 0.022(3) 0.012(3) 0.024(3) 0.005(2) 0.005(2) -0.0035(19) I1 0.0212(3) 0.0066(3) 0.0151(4) 0.0014(2) 0.0011(2) 0.0001(2) I2 0.0218(4) 0.0177(4) 0.0226(4) 0.0035(2) 0.0046(2) -0.0017(2) I3 0.0319(4) 0.0082(4) 0.0129(4) 0.0009(2) 0.0050(2) 0.0016(2) C7 0.021(4) 0.011(5) 0.026(5) 0.003(4) 0.000(4) -0.001(3) C8 0.023(4) 0.009(4) 0.027(5) -0.002(4) 0.001(4) -0.003(3) N1 0.026(4) 0.013(4) 0.019(4) 0.001(3) 0.004(3) -0.006(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.377(12) . ? C1 C6 1.368(12) . ? C1 I1 2.087(8) . ? C2 C3 1.395(12) . ? C2 F1 1.355(10) . ? C3 C4 1.388(12) . ? C3 I2 2.086(8) . ? C4 C5 1.390(12) . ? C4 F2 1.336(9) . ? C5 C6 1.400(11) . ? C5 I3 2.086(8) . ? C6 F3 1.343(9) . ? C7 H7 0.9300 . ? C7 C8 1.396(13) 3_756 ? C7 N1 1.338(12) . ? C8 C7 1.396(13) 3_756 ? C8 H8 0.9300 . ? C8 N1 1.337(11) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 I1 120.7(6) . . ? C6 C1 C2 116.7(8) . . ? C6 C1 I1 122.6(6) . . ? C1 C2 C3 124.2(8) . . ? F1 C2 C1 119.2(7) . . ? F1 C2 C3 116.6(7) . . ? C2 C3 I2 122.1(6) . . ? C4 C3 C2 116.6(8) . . ? C4 C3 I2 121.3(6) . . ? C3 C4 C5 121.7(7) . . ? F2 C4 C3 119.4(7) . . ? F2 C4 C5 118.9(7) . . ? C4 C5 C6 118.0(8) . . ? C4 C5 I3 120.7(6) . . ? C6 C5 I3 121.3(6) . . ? C1 C6 C5 122.7(8) . . ? F3 C6 C1 119.1(7) . . ? F3 C6 C5 118.1(7) . . ? C8 C7 H7 118.6 3_756 . ? N1 C7 H7 118.6 . . ? N1 C7 C8 122.7(8) . 3_756 ? C7 C8 H8 119.7 3_756 . ? N1 C8 C7 120.6(8) . 3_756 ? N1 C8 H8 119.7 . . ? C8 N1 C7 116.6(8) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 C2 C3 C4 0.8(13) . . . . ? C1 C2 C3 I2 -177.6(6) . . . . ? C2 C1 C6 C5 -2.6(12) . . . . ? C2 C1 C6 F3 180.0(7) . . . . ? C2 C3 C4 C5 -1.8(12) . . . . ? C2 C3 C4 F2 178.2(7) . . . . ? C3 C4 C5 C6 0.6(12) . . . . ? C3 C4 C5 I3 -178.7(6) . . . . ? C4 C5 C6 C1 1.7(12) . . . . ? C4 C5 C6 F3 179.1(7) . . . . ? C6 C1 C2 C3 1.4(13) . . . . ? C6 C1 C2 F1 -177.4(7) . . . . ? F1 C2 C3 C4 179.5(7) . . . . ? F1 C2 C3 I2 1.1(11) . . . . ? F2 C4 C5 C6 -179.4(7) . . . . ? F2 C4 C5 I3 1.3(10) . . . . ? I1 C1 C2 C3 -179.0(7) . . . . ? I1 C1 C2 F1 2.3(10) . . . . ? I1 C1 C6 C5 177.8(6) . . . . ? I1 C1 C6 F3 0.3(11) . . . . ? I2 C3 C4 C5 176.6(6) . . . . ? I2 C3 C4 F2 -3.4(11) . . . . ? I3 C5 C6 C1 -179.0(6) . . . . ? I3 C5 C6 F3 -1.6(10) . . . . ? C7 C8 N1 C7 0.6(13) 3_756 . . . ? C8 C7 N1 C8 -0.7(13) 3_756 . . . ? _shelx_SHELXL_version_number 2014/7 _iucr_refine_instructions_details ; 2022_06_20_dt_tftib-py_c5.res created by SHELXL-2014/7 TITL 2022_06_20_dt_tftib-py_c5_a.res in P2(1)/c REM Old TITL 2022_06_20_DT_tftib-py_C5 in P21/c #14 REM SHELXT solution in P2(1)/c REM R1 0.101, Rweak 0.020, Alpha 0.029, Orientation as input REM Formula found by SHELXT: C9 F3 I3 CELL 0.71073 9.168504 7.716129 16.766097 90 99.4393 90 ZERR 4 0.000353 0.000268 0.000643 0 0.0037 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H F I N UNIT 32 8 12 12 4 RIGU 0.0001 0.0001 C1 > C6 ISOR 0.005 0.005 C6 ISOR 0.005 0.005 C2 L.S. 99 PLAN 20 TEMP 100 BOND $H LIST 4 MORE -1 CONF fmap 2 acta SHEL 100 0.837 REM REM REM WGHT 0.062900 0.179300 EXTI 0.017826 FVAR 3.14760 C1 1 0.502532 0.102503 0.195655 11.00000 0.02267 0.00472 = 0.01607 -0.00043 0.00366 0.00228 C2 1 0.362901 0.062085 0.210079 11.00000 0.02270 0.00778 = 0.01658 0.00086 0.00353 0.00199 C3 1 0.234867 0.076285 0.152621 11.00000 0.02281 0.01120 = 0.01703 0.00210 0.00331 0.00140 C4 1 0.252894 0.133209 0.076280 11.00000 0.02282 0.00449 = 0.01639 0.00003 0.00349 0.00196 C5 1 0.390815 0.178442 0.058631 11.00000 0.02289 0.00625 = 0.01631 0.00020 0.00342 0.00158 C6 1 0.513181 0.163457 0.120235 11.00000 0.02280 0.00578 = 0.01614 -0.00015 0.00355 0.00185 F1 3 0.345173 0.007788 0.284768 11.00000 0.02365 0.01466 = 0.01346 0.00038 0.00499 -0.00006 F2 3 0.134832 0.145069 0.018071 11.00000 0.02628 0.01810 = 0.01603 -0.00117 0.00145 -0.00062 F3 3 0.646869 0.204873 0.103046 11.00000 0.02220 0.01189 = 0.02400 0.00463 0.00533 -0.00354 I1 4 0.686318 0.071988 0.286112 11.00000 0.02119 0.00659 = 0.01513 0.00142 0.00109 0.00009 I2 4 0.025790 0.021751 0.180039 11.00000 0.02177 0.01768 = 0.02262 0.00354 0.00461 -0.00175 I3 4 0.413308 0.268592 -0.056036 11.00000 0.03189 0.00822 = 0.01286 0.00086 0.00500 0.00159 C7 1 0.868374 0.074444 0.492464 11.00000 0.02076 0.01095 = 0.02560 0.00315 0.00038 -0.00099 AFIX 43 H7 2 0.776478 0.127414 0.489231 11.00000 -1.20000 AFIX 0 C8 1 1.050825 -0.039005 0.431266 11.00000 0.02274 0.00915 = 0.02745 -0.00212 0.00123 -0.00281 AFIX 43 H8 2 1.090030 -0.067414 0.385198 11.00000 -1.20000 AFIX 0 N1 5 0.917605 0.035394 0.423822 11.00000 0.02574 0.01328 = 0.01865 0.00137 0.00421 -0.00562 HKLF 4 REM 2022_06_20_dt_tftib-py_c5_a.res in P2(1)/c REM R1 = 0.0463 for 1986 Fo > 4sig(Fo) and 0.0484 for all 2080 data REM 137 parameters refined using 48 restraints END WGHT 0.0629 0.1793 REM Highest difference peak 1.886, deepest hole -1.531, 1-sigma level 0.330 Q1 1 0.6017 0.0675 0.2772 11.00000 0.05 1.89 Q2 1 0.6950 0.0322 0.3401 11.00000 0.05 1.80 Q3 1 0.7828 0.0768 0.2972 11.00000 0.05 1.60 Q4 1 0.4060 0.2126 -0.1030 11.00000 0.05 1.43 Q5 1 0.5101 0.2684 -0.0424 11.00000 0.05 1.43 Q6 1 0.6860 0.1289 0.2383 11.00000 0.05 1.42 Q7 1 0.0641 0.0086 0.2376 11.00000 0.05 1.35 Q8 1 0.4352 0.2984 -0.0050 11.00000 0.05 1.30 Q9 1 0.4465 0.4526 -0.0441 11.00000 0.05 1.29 Q10 1 0.6765 -0.1342 0.2803 11.00000 0.05 1.27 Q11 1 0.4126 0.3453 -0.1033 11.00000 0.05 1.24 Q12 1 0.3268 0.2660 -0.0664 11.00000 0.05 1.23 Q13 1 0.6759 0.0015 0.2428 11.00000 0.05 1.16 Q14 1 0.6465 0.0836 0.2241 11.00000 0.05 1.10 Q15 1 0.4362 0.0905 -0.0393 11.00000 0.05 1.09 Q16 1 -0.0047 0.1903 0.1664 11.00000 0.05 1.08 Q17 1 -0.0691 0.0234 0.1695 11.00000 0.05 1.06 Q18 1 -0.0054 -0.1586 0.1648 11.00000 0.05 1.06 Q19 1 0.6661 0.2526 0.2762 11.00000 0.05 1.03 Q20 1 0.0151 0.0576 0.1274 11.00000 0.05 1.03 REM The information below was added by Olex2. REM REM R1 = 0.0463 for 1986 Fo > 4sig(Fo) and 0.0484 for all 16045 data REM n/a parameters refined using n/a restraints REM Highest difference peak 1.89, deepest hole -1.53 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0484 REM R1_gt = 0.0463 REM wR_ref = 0.1156 REM GOOF = 1.159 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 16045 REM Reflections_gt = 1986 REM Parameters = n/a REM Hole = -1.53 REM Peak = 1.89 REM Flack = n/a ; _olex2_date_sample_data_collection 2022-06-20 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 3.815 _oxdiff_exptl_absorpt_empirical_full_min 0.388