A new supramolecular semiconductor palladium(ii) complex [(CH3)3N(CH2)3Br]2Pd2Cl6: structural study, optical and electrical properties
Dakhlaoui, Imen; Karoui, Karim; Hajlaoui, Fadhel; Zaghrioui, Mustapha; Audebrand, Nathalie; Dallon, Marie; Jomni, Fathi; New Journal of Chemistry 47 (2023) 8042–8049; doi:10.1039/D3NJ00851G

data_7062390
_publ_section_title
;
 A new supramolecular semiconductor palladium(ii) complex
 [(CH3)3N(CH2)3Br]2Pd2Cl6: structural study, optical and electrical
 properties
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8042
_journal_page_last               8049
_journal_paper_doi               10.1039/D3NJ00851G
_journal_volume                  47
_journal_year                    2023
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H30 Br2 Cl6 N2 Pd2'
_chemical_formula_sum            'C12 H30 Br2 Cl6 N2 Pd2'
_chemical_formula_weight         787.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-04-23 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.129(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.469(4)
_cell_length_b                   8.7255(14)
_cell_length_c                   13.948(2)
_cell_measurement_reflns_used    6183
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.2624
_cell_measurement_theta_min      2.8872
_cell_measurement_wavelength     0.710730
_cell_volume                     2481.2(7)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics
;
   'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
;
_computing_publication_material
'CRYSCALC (T. Roisnel, local program, ver. 2020)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_orient_matrix_UB_11      -0.0281811
_diffrn_orient_matrix_UB_12      0.0009887
_diffrn_orient_matrix_UB_13      -0.0466695
_diffrn_orient_matrix_UB_21      -0.0624404
_diffrn_orient_matrix_UB_22      -0.0386296
_diffrn_orient_matrix_UB_23      0.0140734
_diffrn_orient_matrix_UB_31      -0.0220971
_diffrn_orient_matrix_UB_32      0.1078959
_diffrn_orient_matrix_UB_33      0.0054663
_diffrn_radiation_monochromator  graphite
_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  0.0400
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17570
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         0.999
_diffrn_source_current           1.0
_diffrn_source_power             50.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    5.317
_exptl_absorpt_correction_T_max  0.450
_exptl_absorpt_correction_T_min  0.355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.749
_refine_diff_density_min         -2.844
_refine_diff_density_rms         0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5682
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.285
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.1114
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+181.4078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2528
_refine_ls_wR_factor_ref         0.2571
_reflns_number_gt                4996
_reflns_number_total             5682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3nj00851g2.cif
_cod_data_source_block           NA20_04
_cod_depositor_comments          'Adding full bibliography for 7062390.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062390
_shelx_res_checksum              32480
_shelx_hkl_checksum              52664