Halogen-regulating synthesis of a novel semiconductor hybrid material [(CH3)3N(CH2)3Br]2ZnBr4 with high-temperature phase transition
Rebhi, Yosra; Dakhlaoui, Imen; Karoui, Karim; Hajlaoui, Fadhel; Drissi, Nidhal; Zaghrioui, Mustapha; Autret, Cecile; Audebrand, Nathalie; Dorcet, Vincent; Jomni, Fethi; Physical Chemistry Chemical Physics  (2025) –; doi:10.1039/D5CP00883B

data_7250392
_publ_section_title
;
 Halogen-regulating synthesis of a novel semiconductor hybrid material
 [(CH3)3N(CH2)3Br]2ZnBr4 with high-temperature phase transition
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D5CP00883B
_journal_year                    2025
_chemical_formula_moiety         '2(C6 H15 Br N), Br4 Zn'
_chemical_formula_sum            'C12 H30 Br6 N2 Zn'
_chemical_formula_weight         747.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2024-12-21 deposited with the CCDC.	2025-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.440(4)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   23.572(3)
_cell_length_b                   9.4987(10)
_cell_length_c                   15.8731(16)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.4723
_cell_measurement_theta_min      2.3118
_cell_volume                     3552.9(7)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1098
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39829
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         2.144
_exptl_absorpt_coefficient_mu    11.155
_exptl_absorpt_correction_T_max  0.025
_exptl_absorpt_correction_T_min  0.007
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.330
_refine_diff_density_max         1.351
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         8178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+1.3313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1359
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5277
_reflns_number_total             8178
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cp00883b1.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        3552.9(6)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7250392
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.064
_shelx_estimated_absorpt_t_max   0.120
_shelx_res_checksum              54542