Synthesis, structural and electrical characterization of a new organic inorganic bromide: [(C3H7)4N]2CoBr4
Khalfa, M.; Oueslati, A.; Khirouni, K.; Gargouri, M.; Rousseau, A.; Lhoste, J.; Bardeau, J.-F.; Corbel, G.; RSC Advances 12 (2022) 2798–2809; doi:10.1039/D1RA07965D

data_7244274
_publ_section_title
;
 Synthesis, structural and electrical characterization of a new organic
 inorganic bromide: [(C3H7)4N]2CoBr4
;
_journal_issue                   5
_journal_name_full               'RSC Advances'
_journal_page_first              2798
_journal_page_last               2809
_journal_paper_doi               10.1039/D1RA07965D
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C24 H42 Br4 Co N2'
_chemical_formula_weight         737.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-03 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.281(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.179(7)
_cell_length_b                   14.251(3)
_cell_length_c                   15.092(3)
_cell_measurement_reflns_used    591
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.3
_cell_measurement_theta_min      2.0
_cell_volume                     6694(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            54314
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         1.972
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.301
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELX76; Sheldrick, 2008)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.137
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         7670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+13.5867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1330
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4072
_reflns_number_total             7670
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra07965d1.cif
_cod_data_source_block           CoBr4_tpa2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        6693(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7244274
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              35852