Correlating conduction properties with the molecular symmetry: segregation of Z and E isomers in the charge-assisted, halogen-bonded cocrystal [(Z,E)-Me2I2TTF]2Br.
Jeannin, Olivier; Canadell, Enric; Auban-Senzier, Pascale; Fourmigué, Marc; Chemical communications (Cambridge, England) 52 (2016) 308–311; doi:10.1039/c5cc08176a

data_7118701
_publ_section_title
;
 Correlating conduction properties with the molecular symmetry:
 segregation of Z and E isomers in the charge-assisted, halogen-bonded
 cocrystal [(Z,E)-Me2I2TTF]2Br.
;
_journal_issue                   2
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              308
_journal_page_last               311
_journal_paper_doi               10.1039/c5cc08176a
_journal_volume                  52
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C8 H6 I2 S4'
_chemical_formula_sum            'C8 H6 I2 S4'
_chemical_formula_weight         484.17
_chemical_name_systematic        (E)-Me2I2TTF
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-09-30T10:23:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-09-30 deposited with the CCDC.
2015-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.285(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.2612(3)
_cell_length_b                   15.4368(8)
_cell_length_c                   6.6118(4)
_cell_measurement_reflns_used    4515
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.1
_cell_measurement_wavelength     0.71073
_cell_volume                     635.21(6)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      -0.103759
_diffrn_orient_matrix_UB_12      0.013778
_diffrn_orient_matrix_UB_13      0.100156
_diffrn_orient_matrix_UB_21      -0.097187
_diffrn_orient_matrix_UB_22      -0.047203
_diffrn_orient_matrix_UB_23      -0.058668
_diffrn_orient_matrix_UB_31      0.07488
_diffrn_orient_matrix_UB_32      -0.042173
_diffrn_orient_matrix_UB_33      0.098385
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5319
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.639
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.568
_exptl_absorpt_correction_T_max  0.513
_exptl_absorpt_correction_T_min  0.155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.156
_refine_diff_density_min         -1.666
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1459
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+6.6972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0931
_reflns_Friedel_coverage         0
_reflns_number_gt                1404
_reflns_number_total             1459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc08176a2.cif
_cod_data_source_block           Me2I2TTF
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7118701
_shelx_res_checksum              11528
_shelx_hkl_checksum              70238