Molybdenum chloride double perovskites: dimensionality control of optical and magnetic properties.
Binwal, Devesh Chandra; Mudoi, Prashurya Pritam; Panda, Debendra Prasad; Vishnoi, Pratap; Chemical science 14 (2023) 3982–3989; doi:10.1039/d3sc00132f

data_1568613
_publ_section_title
;
 Molybdenum chloride double perovskites: dimensionality control of optical
 and magnetic properties.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              3982
_journal_page_last               3989
_journal_paper_doi               10.1039/d3sc00132f
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'Cl6 Cs2 Mo Na'
_chemical_formula_weight         597.45
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-17 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.41290(10)
_cell_length_b                   10.41290(10)
_cell_length_c                   10.41290(10)
_cell_measurement_reflns_used    3692
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      3.39
_cell_volume                     1129.055(19)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0057
_diffrn_reflns_av_unetI/netI     0.0085
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            210
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.096
_diffrn_reflns_theta_min         3.389
_exptl_absorpt_coefficient_mu    8.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.515
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.7453
_exptl_transmission_factor_min   0.6628
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.00090(11)
_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   1.225
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0136
_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^)+(0.0202P)^2^+1.5604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0371
_refine_ls_wR_factor_ref         0.0382
_reflns_Friedel_coverage         0.000
_reflns_number_gt                134
_reflns_number_total             143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00132f2.cif
_cod_data_source_block           Cs2NaMoCl6
_cod_depositor_comments
;
Adding full bibliography for 1568613--1568617.cif.

2025-07-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'Cl12 Cs4 Mo2 Na2'
_cod_original_formula_weight         1194.90
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1129.05(3)
_cod_database_code               1568613
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              40116