Na~3~MgB~37~Si~9~: an icosahedral B~12~ cluster framework containing {Si~8~} units
Morito, Haruhiko; Ikeda, Takuji; Katsura, Yukari; Yamane, Hisanori; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022000494

data_2244015
_publ_section_title
;
 Na~3~MgB~37~Si~9~: an icosahedral B~12~ cluster framework containing
 {Si~8~} units
;
_journal_coeditor_code           HB8005
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022000494
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'Na3 Mg1 B37 Si9'
_chemical_formula_moiety         'Na3 Mg1 B37 Si9'
_chemical_formula_sum            'B37 Mg Na3 Si9'
_chemical_formula_weight         746.06
_chemical_name_common            'sodium magnesium borosilicide'
_chemical_name_systematic        '3 sodium  1 magnesium  37 boron  9 silicon'
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.1630(3)
_cell_length_b                   10.1630(3)
_cell_length_c                   16.5742(6)
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_cell_measurement_temperature    298(2)
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_cell_measurement_theta_min      3.6880
_cell_volume                     1482.54(8)
_computing_cell_refinement
;
APEX3 (Bruker, 2018)
;
_computing_data_collection
;
Instrument Service (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
<i>VESTA</i> (Momma & Izumi, 2011)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Burker, D8 QUEST'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
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_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.981
_diffrn_reflns_theta_min         2.620
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2018)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.507
_exptl_crystal_description       plate
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.528
_refine_ls_extinction_coef       0.0030(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014/7 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.309
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.309
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0353
_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^)+11.3797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                540
_reflns_number_total             562
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8005sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1482.54(10)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2244015
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.983
_shelx_hkl_checksum              16964
_shelx_res_checksum              55589
_cod_database_fobs_code 2244015