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_1568617
_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            'C4 H24 Cl7 Mo N4'
_chemical_formula_weight         472.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_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                 103.599(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0647(9)
_cell_length_b                   7.3477(4)
_cell_length_c                   16.1264(8)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.60
_cell_volume                     1850.17(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            83107
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.132
_diffrn_reflns_theta_min         2.046
_exptl_absorpt_coefficient_mu    1.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       Block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.7035
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         4099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0251
_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^)+(0.0140P)^2^+1.4313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0540
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3084
_reflns_number_total             4099
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00132f2.cif
_cod_data_source_block           (MA)4MoCl7
_cod_depositor_comments
'Adding full bibliography for 1568613--1568617.cif.'
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               1568617
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              82119