Na<sub>2</sub>B<sub>12</sub>Si<sub>6</sub>Se<sub>18</sub>: a novel B<sub>12</sub>-cluster-containing quaternary selenoborate framework material.
Panigrahi, Gopabandhu; Tisdale, Hunter B.; Morrison, Gregory; Zur Loye, Hans-Conrad; Dalton transactions (Cambridge, England : 2003) 54 (2025) 1956–1963; doi:10.1039/d4dt03139c

data_7717907
_publ_section_title
;
 Na<sub>2</sub>B<sub>12</sub>Si<sub>6</sub>Se<sub>18</sub>: a novel
 B<sub>12</sub>-cluster-containing quaternary selenoborate framework
 material.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1956
_journal_page_last               1963
_journal_paper_doi               10.1039/d4dt03139c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'B12 Na2 Se18 Si6'
_chemical_formula_weight         1765.38
_space_group_crystal_system      cubic
_space_group_IT_number           204
_space_group_name_Hall           '-I 2 2 3'
_space_group_name_H-M_alt        'I m -3'
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-06-13 deposited with the CCDC.	2024-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.91110(10)
_cell_length_b                   11.91110(10)
_cell_length_c                   11.91110(10)
_cell_measurement_reflns_used    5582
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      31.46
_cell_measurement_theta_min      2.42
_cell_volume                     1689.88(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.989
_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  0.0277
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6350
_diffrn_reflns_point_group_measured_fraction_full 0.980
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_diffrn_reflns_theta_max         31.460
_diffrn_reflns_theta_min         2.418
_diffrn_source                   'fine-focus seald tube'
_exptl_absorpt_coefficient_mu    19.664
_exptl_absorpt_correction_T_max  0.4942
_exptl_absorpt_correction_T_min  0.3527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan (SADABS" Sheldrick, 2016/2)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    3.470
_exptl_crystal_description       Block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.525
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0195
_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^)+(0.0174P)^2^+6.4877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                477
_reflns_number_total             531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03139c2.cif
_cod_data_source_block           GP1053C_OSC2
_cod_original_cell_volume        1689.88(4)
_cod_database_code               7717907
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              71778
_shelx_hkl_checksum              65047