Evolution of crystal structure of dual layered molecular conductor (ET)4ZnBr4(C6H4Cl2) with temperature
Shilov, Gennady V.; Zhilyaeva, Elena I.; Aldoshin, Sergey M.; Flakina, Alexandra M.; Lyubovskii, Rustem B.; Pesotskii, Sergei I.; Lyubovskaya, Rimma N.; CrystEngComm 23 (2021) 6620–6625; doi:10.1039/D1CE00902H

data_7243462
_publ_section_title
;
 Evolution of crystal structure of dual layered molecular conductor
 (ET)4ZnBr4(C6H4Cl2) with temperature
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              6620
_journal_page_last               6625
_journal_paper_doi               10.1039/D1CE00902H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C46 H36 Br4 Cl2 S32 Zn'
_chemical_formula_weight         2070.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-I 1'
_space_group_name_H-M_alt        'I -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-06 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                91.030(3)
_cell_angle_beta                 90.423(2)
_cell_angle_gamma                90.136(3)
_cell_formula_units_Z            4
_cell_length_a                   9.4780(3)
_cell_length_b                   9.9772(3)
_cell_length_c                   74.311(2)
_cell_measurement_reflns_used    8358
_cell_measurement_temperature    315(1)
_cell_measurement_theta_max      29.2756
_cell_measurement_theta_min      2.8649
_cell_volume                     7025.8(4)
_computing_cell_refinement
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_data_collection
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_data_reduction
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      315(1)
_diffrn_detector_area_resol_mean 16.2060
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.1327
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -92
_diffrn_reflns_number            26894
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.299
_diffrn_reflns_theta_min         2.871
_exptl_absorpt_coefficient_mu    3.689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_description       plate
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         14185
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1607
_refine_ls_R_factor_gt           0.0847
_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^)+(0.0512P)^2^+30.1289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1954
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7432
_reflns_number_total             14185
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00902h2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7243461--7243466.cif.'
_cod_database_code               7243462
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              106