One-dimensional magnetic halide double perovskites [N(CH<sub>3</sub>)<sub>4</sub>]<sub>2</sub>M<sup>I</sup>MoCl<sub>6</sub> (M<sup>I</sup> = Na, Ag) with large A-site cations.
Binwal, Devesh Chandra; Vishnoi, Pratap; Chemical communications (Cambridge, England) 61 (2025) 18352–18355; doi:10.1039/d5cc04751j

data_7135084
_publ_section_title
;
 One-dimensional magnetic halide double perovskites
 [N(CH<sub>3</sub>)<sub>4</sub>]<sub>2</sub>M<sup>I</sup>MoCl<sub>6</sub>
 (M<sup>I</sup> = Na, Ag) with large A-site cations.
;
_journal_issue                   93
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              18352
_journal_page_last               18355
_journal_paper_doi               10.1039/d5cc04751j
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C8 H24 Cl6 Mo N2 Na'
_chemical_formula_weight         479.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-10-13 deposited with the CCDC.	2025-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.066(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0726(4)
_cell_length_b                   6.8264(3)
_cell_length_c                   15.7029(7)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.59
_cell_volume                     972.53(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            44035
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.348
_diffrn_reflns_theta_min         2.245
_exptl_absorpt_coefficient_mu    1.507
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       plate
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2411
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0299P)^2^+1.9273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1934
_reflns_number_total             2411
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc04751j2.cif
_cod_data_source_block           TMA2NaMoCl6
_cod_depositor_comments
'Adding full bibliography for 7135084--7135085.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7135084
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              40816
_shelx_hkl_checksum              81841