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_7118702
_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         '2(C8 H6 I2 S4), C2 H3 N, Br'
_chemical_formula_sum            'C18 H15 Br I4 N S8'
_chemical_formula_weight         1089.3
_chemical_name_systematic        '[(Z,E)Me2I2TTF]2 Br CH3CN'
_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
_atom_sites_solution_primary     'direct - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_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             2015-09-30T10:32:51-00:00
_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                 95.259(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.888(2)
_cell_length_b                   27.120(7)
_cell_length_c                   14.215(4)
_cell_measurement_reflns_used    4515
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.1
_cell_measurement_wavelength     0.71073
_cell_volume                     3028.1(14)
_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      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.99
_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  0.0745
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22381
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.99
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         1.502
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.999
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2020
_exptl_crystal_preparation       'Conducting properties'
_exptl_crystal_recrystallization_method electrocrystallization
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.815
_refine_diff_density_min         -1.839
_refine_diff_density_rms         0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+10.6270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.142
_reflns_Friedel_coverage         0
_reflns_number_gt                4628
_reflns_number_total             6908
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc08176a2.cif
_cod_data_source_block           Me2I2TTF2Br
_cod_original_cell_volume        3028.1(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7118702
_shelx_res_checksum              32398
_shelx_hkl_checksum              26741