Supertetrahedral anions in the phosphidosilicates Na<sub>1.25</sub>Ba<sub>0.875</sub>Si<sub>3</sub>P<sub>5</sub> and Na<sub>31</sub>Ba<sub>5</sub>Si<sub>52</sub>P<sub>83</sub>.
Haffner, Arthur; Zeman, Otto E. O.; Bräuniger, Thomas; Johrendt, Dirk; Dalton transactions (Cambridge, England : 2003) 50 (2021) 9123–9128; doi:10.1039/d1dt01234g

data_7707676
_publ_section_title
;
 Supertetrahedral anions in the phosphidosilicates
 Na<sub>1.25</sub>Ba<sub>0.875</sub>Si<sub>3</sub>P<sub>5</sub> and
 Na<sub>31</sub>Ba<sub>5</sub>Si<sub>52</sub>P<sub>83</sub>.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9123
_journal_page_last               9128
_journal_paper_doi               10.1039/d1dt01234g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'Ba5 Na31 P83 Si52'
_chemical_formula_weight         5430.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-04-10 deposited with the CCDC.	2021-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.5020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.2704(4)
_cell_length_b                   30.6728(6)
_cell_length_c                   25.3238(5)
_cell_measurement_reflns_used    9753
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      60.797
_cell_measurement_theta_min      4.927
_cell_volume                     15151.3(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       36
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_diffrn_reflns_number            375109
_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         30.549
_diffrn_reflns_theta_min         2.200
_exptl_absorpt_coefficient_mu    2.693
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3572
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.381
_exptl_crystal_description       plate
_exptl_crystal_F_000             10376
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.069
_refine_diff_density_max         3.025
_refine_diff_density_min         -3.545
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         23197
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0363P)^2^+170.4954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1090
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19026
_reflns_number_total             23197
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01234g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7707675--7707676.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7707676
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.754
_shelx_estimated_absorpt_t_max   0.836
_shelx_res_checksum              75732