#------------------------------------------------------------------------------ #$Date: 2020-10-06 10:18:56 +0300 (Tue, 06 Oct 2020) $ #$Revision: 257349 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/73/1557372.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1557372 loop_ _publ_author_name 'Xu, Niansheng' 'Zheng, Aibin' 'Wei, Yuefang' 'Yuan, Yi' 'Zhang, Jing' 'Lei, Ming' 'Wang, Peng' _publ_section_title ; D--\p--D molecular semiconductors for perovskite solar cells: the superior role of helical versus planar \p-linkers ; _journal_issue 13 _journal_name_full 'Chemical Science' _journal_page_first 3418 _journal_page_last 3426 _journal_paper_doi 10.1039/D0SC00362J _journal_volume 11 _journal_year 2020 _chemical_formula_moiety 'C20 H12 S' _chemical_formula_sum 'C20 H12 S' _chemical_formula_weight 284.36 _space_group_crystal_system orthorhombic _space_group_IT_number 60 _space_group_name_Hall '-P 2n 2ab' _space_group_name_H-M_alt 'P b c n' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2018-10-15 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2018-10-15 deposited with the CCDC. 2020-02-24 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 21.4461(12) _cell_length_b 8.4399(4) _cell_length_c 7.3436(4) _cell_measurement_reflns_used 2137 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 29.3710 _cell_measurement_theta_min 1.8953 _cell_volume 1329.21(12) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 296.15 _diffrn_detector_area_resol_mean 10.3592 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -72.00 15.00 1.0000 4.0000 omega____ theta____ kappa____ phi______ frames - -11.4683 -38.0000 -120.0000 87 #__ type_ start__ end____ width___ exp.time_ 2 omega -33.00 63.00 1.0000 4.0000 omega____ theta____ kappa____ phi______ frames - -11.4683 38.0000 60.0000 96 #__ type_ start__ end____ width___ exp.time_ 3 omega -22.00 69.00 1.0000 4.0000 omega____ theta____ kappa____ phi______ frames - 11.7808 77.0000 -180.0000 91 ; _diffrn_measurement_device_type 'Xcalibur, Atlas, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 -0.0326788000 _diffrn_orient_matrix_UB_12 0.0107301000 _diffrn_orient_matrix_UB_13 0.0082133000 _diffrn_orient_matrix_UB_21 -0.0050003000 _diffrn_orient_matrix_UB_22 -0.0602426000 _diffrn_orient_matrix_UB_23 -0.0657433000 _diffrn_orient_matrix_UB_31 -0.0008592000 _diffrn_orient_matrix_UB_32 -0.0576279000 _diffrn_orient_matrix_UB_33 0.0702709000 _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0470 _diffrn_reflns_av_unetI/netI 0.0283 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 7848 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.334 _diffrn_reflns_theta_min 2.593 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.232 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.81620 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.421 _exptl_crystal_description plate _exptl_crystal_F_000 592 _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.433 _refine_diff_density_min -0.649 _refine_diff_density_rms 0.247 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 96 _refine_ls_number_reflns 1219 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.091 _refine_ls_R_factor_all 0.0568 _refine_ls_R_factor_gt 0.0490 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+0.4995P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1190 _refine_ls_wR_factor_ref 0.1277 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1036 _reflns_number_total 1219 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0sc00362j2.cif _cod_data_source_block 181013_dnt _cod_depositor_comments ;Adding full bibliography for 1557372--1557374.cif. Adding full bibliography for 1557372--1557374.cif. ; _cod_database_code 1557372 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula 'c h s' _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. ; _shelx_estimated_absorpt_t_max 0.960 _shelx_estimated_absorpt_t_min 0.907 _reflns_odcompleteness_completeness 99.88 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10) ; _shelx_res_file ; TITL 181013_dnt_a.res in Pbcn 181013_dnt.res created by SHELXL-2016/6 at 16:31:14 on 15-Oct-2018 REM Old TITL 181013_DNT in Pbcn #60 REM SHELXT solution in Pbcn REM R1 0.132, Rweak 0.258, Alpha 0.024, Orientation as input REM Formula found by SHELXT: C20 S CELL 0.71073 21.4461 8.4399 7.3436 90 90 90 ZERR 4 0.0012 0.0004 0.0004 0 0 0 LATT 1 SYMM 0.5-X,0.5-Y,0.5+Z SYMM -X,+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H S UNIT 80 48 4 L.S. 3 PLAN 5 SIZE 0.43 0.33 0.18 TEMP 23 BOND $H list 4 htab fmap 2 ACTA SHEL 999 0.83 OMIT 2 0 0 REM REM REM WGHT 0.070300 0.499500 FVAR 0.52536 S1 3 0.500000 0.297587 0.250000 10.50000 0.03499 0.02361 = 0.04188 0.00000 -0.00065 0.00000 C1 1 0.533803 0.595723 0.237567 11.00000 0.02451 0.02858 = 0.02448 0.00070 -0.00048 0.00173 C2 1 0.556234 0.441480 0.213256 11.00000 0.02923 0.02475 = 0.03061 0.00036 -0.00315 0.00085 C3 1 0.618653 0.408294 0.165474 11.00000 0.03191 0.03084 = 0.03552 -0.00440 -0.00262 0.00877 AFIX 43 H3 2 0.631366 0.304951 0.141956 11.00000 -1.20000 AFIX 0 C4 1 0.659589 0.529872 0.154595 11.00000 0.02408 0.03905 = 0.03722 -0.00125 -0.00011 0.00666 AFIX 43 H4 2 0.699687 0.511243 0.111384 11.00000 -1.20000 AFIX 0 C5 1 0.642258 0.685989 0.208274 11.00000 0.02432 0.03319 = 0.03111 0.00389 -0.00042 0.00070 C6 1 0.578960 0.720336 0.254388 11.00000 0.02512 0.02627 = 0.02530 0.00347 -0.00090 0.00133 C7 1 0.566508 0.869233 0.336154 11.00000 0.02484 0.03087 = 0.03099 0.00069 -0.00058 0.00051 AFIX 43 H7 2 0.525993 0.893117 0.371993 11.00000 -1.20000 AFIX 0 C8 1 0.612644 0.978590 0.363595 11.00000 0.03744 0.02985 = 0.03632 -0.00135 -0.00368 -0.00293 AFIX 43 H8 2 0.603255 1.074566 0.419444 11.00000 -1.20000 AFIX 0 C9 1 0.673617 0.947310 0.308511 11.00000 0.03108 0.03577 = 0.05213 0.00361 -0.00386 -0.01055 AFIX 43 H9 2 0.704444 1.023735 0.323300 11.00000 -1.20000 AFIX 0 C10 1 0.687977 0.803706 0.232559 11.00000 0.02414 0.04069 = 0.04607 0.00435 0.00158 -0.00115 AFIX 43 H10 2 0.728763 0.783563 0.196296 11.00000 -1.20000 AFIX 0 HKLF 4 REM 181013_dnt_a.res in Pbcn REM R1 = 0.0490 for 1036 Fo > 4sig(Fo) and 0.0568 for all 1219 data REM 96 parameters refined using 0 restraints END WGHT 0.0703 0.4994 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.433, deepest hole -0.649, 1-sigma level 0.247 Q1 1 0.6006 0.4728 -0.0331 11.00000 0.05 0.43 Q2 1 0.7416 1.0607 0.5055 11.00000 0.05 0.43 Q3 1 0.5496 1.0468 0.5198 11.00000 0.05 0.42 Q4 1 0.5207 0.8882 0.4999 11.00000 0.05 0.40 Q5 1 0.6082 1.0000 0.5373 11.00000 0.05 0.39 ; _shelx_res_checksum 499 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' 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 S1 S 0.500000 0.29759(8) 0.250000 0.0335(3) Uani 1 2 d S T P . . C1 C 0.53380(9) 0.5957(2) 0.2376(2) 0.0259(5) Uani 1 1 d . . . . . C2 C 0.55623(9) 0.4415(2) 0.2133(3) 0.0282(5) Uani 1 1 d . . . . . C3 C 0.61865(9) 0.4083(2) 0.1655(3) 0.0328(5) Uani 1 1 d . . . . . H3 H 0.631366 0.304951 0.141956 0.039 Uiso 1 1 calc R . . . . C4 C 0.65959(9) 0.5299(2) 0.1546(3) 0.0334(5) Uani 1 1 d . . . . . H4 H 0.699687 0.511243 0.111384 0.040 Uiso 1 1 calc R . . . . C5 C 0.64226(9) 0.6860(2) 0.2083(3) 0.0295(5) Uani 1 1 d . . . . . C6 C 0.57896(9) 0.7203(2) 0.2544(2) 0.0256(5) Uani 1 1 d . . . . . C7 C 0.56651(9) 0.8692(2) 0.3362(2) 0.0289(5) Uani 1 1 d . . . . . H7 H 0.525993 0.893117 0.371993 0.035 Uiso 1 1 calc R . . . . C8 C 0.61264(9) 0.9786(2) 0.3636(3) 0.0345(5) Uani 1 1 d . . . . . H8 H 0.603255 1.074566 0.419444 0.041 Uiso 1 1 calc R . . . . C9 C 0.67362(10) 0.9473(3) 0.3085(3) 0.0397(5) Uani 1 1 d . . . . . H9 H 0.704444 1.023735 0.323300 0.048 Uiso 1 1 calc R . . . . C10 C 0.68798(10) 0.8037(3) 0.2326(3) 0.0370(6) Uani 1 1 d . . . . . H10 H 0.728763 0.783563 0.196296 0.044 Uiso 1 1 calc R . . . . 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 S1 0.0350(5) 0.0236(4) 0.0419(5) 0.000 -0.0006(3) 0.000 C1 0.0245(10) 0.0286(10) 0.0245(9) 0.0007(7) -0.0005(7) 0.0017(8) C2 0.0292(11) 0.0248(10) 0.0306(10) 0.0004(8) -0.0032(8) 0.0009(8) C3 0.0319(11) 0.0308(10) 0.0355(11) -0.0044(8) -0.0026(9) 0.0088(9) C4 0.0241(10) 0.0390(12) 0.0372(11) -0.0012(9) -0.0001(8) 0.0067(8) C5 0.0243(10) 0.0332(11) 0.0311(10) 0.0039(8) -0.0004(8) 0.0007(8) C6 0.0251(11) 0.0263(10) 0.0253(10) 0.0035(7) -0.0009(7) 0.0013(8) C7 0.0248(10) 0.0309(10) 0.0310(10) 0.0007(8) -0.0006(8) 0.0005(8) C8 0.0374(12) 0.0298(10) 0.0363(11) -0.0013(8) -0.0037(9) -0.0029(9) C9 0.0311(12) 0.0358(12) 0.0521(13) 0.0036(10) -0.0039(10) -0.0105(10) C10 0.0241(11) 0.0407(13) 0.0461(13) 0.0044(9) 0.0016(9) -0.0012(9) 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 S1 C2 91.00(13) 3_655 . ? C2 C1 C1 110.92(11) . 3_655 ? C2 C1 C6 117.44(17) . . ? C6 C1 C1 131.21(11) . 3_655 ? C1 C2 S1 113.14(14) . . ? C1 C2 C3 122.83(18) . . ? C3 C2 S1 124.03(15) . . ? C2 C3 H3 120.7 . . ? C4 C3 C2 118.65(18) . . ? C4 C3 H3 120.7 . . ? C3 C4 H4 119.5 . . ? C3 C4 C5 121.06(18) . . ? C5 C4 H4 119.5 . . ? C4 C5 C6 120.07(18) . . ? C10 C5 C4 120.41(18) . . ? C10 C5 C6 119.26(19) . . ? C5 C6 C1 118.17(17) . . ? C7 C6 C1 123.97(17) . . ? C7 C6 C5 117.32(18) . . ? C6 C7 H7 119.2 . . ? C8 C7 C6 121.60(18) . . ? C8 C7 H7 119.2 . . ? C7 C8 H8 119.7 . . ? C7 C8 C9 120.53(19) . . ? C9 C8 H8 119.7 . . ? C8 C9 H9 120.1 . . ? C10 C9 C8 119.8(2) . . ? C10 C9 H9 120.1 . . ? C5 C10 H10 119.3 . . ? C9 C10 C5 121.3(2) . . ? C9 C10 H10 119.3 . . ? 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 S1 C2 1.7327(19) 3_655 ? S1 C2 1.7327(19) . ? C1 C1 1.461(4) 3_655 ? C1 C2 1.399(3) . ? C1 C6 1.435(3) . ? C2 C3 1.412(3) . ? C3 H3 0.9300 . ? C3 C4 1.353(3) . ? C4 H4 0.9300 . ? C4 C5 1.425(3) . ? C5 C6 1.429(3) . ? C5 C10 1.407(3) . ? C6 C7 1.418(3) . ? C7 H7 0.9300 . ? C7 C8 1.368(3) . ? C8 H8 0.9300 . ? C8 C9 1.394(3) . ? C9 H9 0.9300 . ? C9 C10 1.369(3) . ? C10 H10 0.9300 . ?