Na<sub>6</sub>Mg<sub>3</sub>P<sub>4</sub>S<sub>16</sub> and RbMg<sub>2</sub>PS<sub>4</sub>Cl<sub>2</sub>: two Mg-based thiophosphates with ultrawide bandgaps resulting from [MgS<sub>6</sub>] and [MgS<sub><i>x</i></sub>Cl<sub>6-<i>x</i></sub>] octahedra.
Huang, Yi; Chu, Dongdong; Hou, Xueling; Li, Guangmao; Zhang, Yong; Dalton transactions (Cambridge, England : 2003) 53 (2024) 866–871; doi:10.1039/d3dt03637e

data_7714604
_publ_section_title
;
 Na<sub>6</sub>Mg<sub>3</sub>P<sub>4</sub>S<sub>16</sub> and
 RbMg<sub>2</sub>PS<sub>4</sub>Cl<sub>2</sub>: two Mg-based thiophosphates
 with ultrawide bandgaps resulting from [MgS<sub>6</sub>] and
 [MgS<sub><i>x</i></sub>Cl<sub>6-<i>x</i></sub>] octahedra.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              866
_journal_page_last               871
_journal_paper_doi               10.1039/d3dt03637e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'Cl2 Mg2 P Rb S4'
_chemical_formula_sum            'Cl2 Mg2 P Rb S4'
_chemical_formula_weight         364.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_audit_creation_date             2023-07-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2023-07-02 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.839(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2779(7)
_cell_length_b                   7.2426(4)
_cell_length_c                   8.8927(4)
_cell_measurement_reflns_used    3037
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.490
_cell_measurement_theta_min      2.615
_cell_volume                     974.79(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0724
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11647
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         2.615
_diffrn_source_current           1.39
_diffrn_source_power             0.0695
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.698
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6009
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.482
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0008(3)
_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   1.084
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0105P)^2^+2.6683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0583
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1097
_reflns_number_total             1209
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03637e2.cif
_cod_data_source_block           RbMg2PS4Cl2
_cod_depositor_comments
'Adding full bibliography for 7714603--7714604.cif.'
_cod_database_code               7714604
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.526
_shelx_estimated_absorpt_t_min   0.476
_olex2_refinement_description
;
;
_shelx_res_checksum              33682
_olex2_submission_special_instructions 'No special instructions were received'