On the high-temperature phase transition of a new chlorocadmate(ii) complex incorporating symmetrical Cd2Cl6 clusters: structural, optical and electrical properties
Elgahami, Hanen; Oueslati, Abderrazek; Nasr, Samia; Costantino, Ferdinando; Naïli, Houcine; RSC Advances 13 (2023) 26122–26133; doi:10.1039/D3RA04289H

data_7247335
_publ_section_title
;
 On the high-temperature phase transition of a new chlorocadmate(ii)
 complex incorporating symmetrical Cd2Cl6 clusters: structural, optical
 and electrical properties
;
_journal_issue                   37
_journal_name_full               'RSC Advances'
_journal_page_first              26122
_journal_page_last               26133
_journal_paper_doi               10.1039/D3RA04289H
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C32 H72 Cd2 Cl6 P2'
_chemical_formula_weight         956.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-04-14 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                68.708(2)
_cell_angle_beta                 73.198(3)
_cell_angle_gamma                74.391(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9722(12)
_cell_length_b                   15.4178(14)
_cell_length_c                   15.4260(15)
_cell_measurement_reflns_used    9776
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.992
_cell_measurement_theta_min      1.442
_cell_volume                     2496.4(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            78565
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.992
_diffrn_reflns_theta_min         1.442
_exptl_absorpt_coefficient_mu    1.255
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.0060(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         9776
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.1
_refine_ls_shift/su_mean         0.043
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0852P)^2^+2.8578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.2179
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5121
_reflns_number_total             9776
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra04289h2.cif
_cod_data_source_block           shelx
_cod_database_code               7247335
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              92707