Crystal structure, Hirshfeld surface analysis, conduction mechanism and electrical modulus study of the new organic-inorganic compound [C<sub>8</sub>H<sub>10</sub>NO]<sub>2</sub>HgBr<sub>4</sub>.
Chkoundali, Souad; Garoui, Iheb; Trigui, Wala; Oueslati, Abderrazek; RSC advances 14 (2024) 8971–8980; doi:10.1039/d4ra00689e

data_7248316
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis, conduction mechanism and
 electrical modulus study of the new organic-inorganic compound
 [C<sub>8</sub>H<sub>10</sub>NO]<sub>2</sub>HgBr<sub>4</sub>.
;
_journal_issue                   13
_journal_name_full               'RSC advances'
_journal_page_first              8971
_journal_page_last               8980
_journal_paper_doi               10.1039/d4ra00689e
_journal_volume                  14
_journal_year                    2024
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '2(C8 H10 N O), Br4 Hg '
_chemical_formula_sum            'C16 H20 Br4 Hg N2 O2'
_chemical_formula_weight         792.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_update_record
;
2024-03-06 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.8238(19)
_cell_length_b                   15.3516(14)
_cell_length_c                   13.7001(14)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4874
_cell_measurement_theta_min      2.2195
_cell_measurement_wavelength     0.710730
_cell_volume                     4379.6(7)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0479659
_diffrn_orient_matrix_UB_12      0.0299726
_diffrn_orient_matrix_UB_13      -0.0190663
_diffrn_orient_matrix_UB_21      -0.0101950
_diffrn_orient_matrix_UB_22      0.0104912
_diffrn_orient_matrix_UB_23      0.0703070
_diffrn_orient_matrix_UB_31      0.0428782
_diffrn_orient_matrix_UB_32      0.0360234
_diffrn_orient_matrix_UB_33      -0.0046119
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25323
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         2.654
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    14.339
_exptl_absorpt_correction_T_max  0.564
_exptl_absorpt_correction_T_min  0.354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.404
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0150
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0151P)^2^+6.7392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0345
_refine_ls_wR_factor_ref         0.0352
_reflns_number_gt                2403
_reflns_number_total             2584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4ra00689e2.cif
_cod_data_source_block           cycleHgBr4
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               7248316
_shelx_res_checksum              37580