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_7243461
_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      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7458(3)
_cell_length_b                   9.7458(3)
_cell_length_c                   74.416(2)
_cell_measurement_reflns_used    2917
_cell_measurement_temperature    340(1)
_cell_measurement_theta_max      28.6024
_cell_measurement_theta_min      2.8297
_cell_volume                     7068.1(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      340.00(10)
_diffrn_detector_area_resol_mean 16.2060
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0917
_diffrn_reflns_av_unetI/netI     0.1142
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       82
_diffrn_reflns_limit_l_min       -92
_diffrn_reflns_number            6446
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.295
_diffrn_reflns_theta_min         2.835
_exptl_absorpt_coefficient_mu    3.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60038
_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    1.946
_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         1.019
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3464
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.0747
_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^)+(0.0944P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.2294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1553
_reflns_number_total             3464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00902h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7243461--7243466.cif.'
_cod_original_cell_volume        7068.2(5)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7243461
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              44102