Bromination of organic spacer impacts on the structural arrangement, phase transitions, and optical and electrical properties of a hybrid halide compound:[(CH3)3N(CH2)3Br]2PdBr4
Saadi, Mohamed; Dakhlaoui, Imen; Hajlaoui, Fadhel; Drissi, Nidhal; Zighrioui, Mustapha; Jomni, Fethi; Audebrand, Nathalie; Cordier, Marie; Karim, Karoui; New Journal of Chemistry 48 (2024) 182–192; doi:10.1039/D3NJ04819E

data_7062891
_publ_section_title
;
 Bromination of organic spacer impacts on the structural arrangement,
 phase transitions, and optical and electrical properties of a hybrid
 halide compound:[(CH3)3N(CH2)3Br]2PdBr4
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              182
_journal_page_last               192
_journal_paper_doi               10.1039/D3NJ04819E
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C12 H30 Br6 N2 Pd'
_chemical_formula_sum            'C12 H30 Br6 N2 Pd'
_chemical_formula_weight         788.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-10-16 deposited with the CCDC.	2023-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0670(12)
_cell_length_b                   14.456(2)
_cell_length_c                   17.232(2)
_cell_measurement_reflns_used    3981
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.1897
_cell_measurement_theta_min      2.3639
_cell_volume                     2258.6(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14501
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.818
_exptl_absorpt_coefficient_mu    11.433
_exptl_absorpt_correction_T_max  0.102
_exptl_absorpt_correction_T_min  0.055
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.318
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.641
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0240P)^2^+0.1999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0628
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2097
_reflns_number_total             2595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04819e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7062891.cif.'
_cod_database_code               7062891
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.121
_shelx_estimated_absorpt_t_max   0.208
_shelx_res_checksum              53351
_shelx_hkl_checksum              10228