Crystal structure of MgK~0.5~[B~6~O~10~](OH)~0.5~·0.5H~2~O, poly[dimagnesium potassium bis(hexaborate) hydroxide monohydrate]
Qiu, Qi-Ming; Song, Jian-Biao; Acta Crystallographica Section E 78 (2022) 1003–1005; doi:10.1107/S2056989022008982

data_2244159
_publ_section_title
;
 Crystal structure of MgK~0.5~[B~6~O~10~](OH)~0.5~&#x00B7;0.5H~2~O,
 poly[dimagnesium potassium bis(hexaborate) hydroxide monohydrate]
;
_journal_coeditor_code           TX2057
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1003
_journal_page_last               1005
_journal_paper_doi               10.1107/S2056989022008982
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'Mg K0.5 [B6 O10] (O H)0.5, 0.5H2 O'
_chemical_formula_structural     'Mg K0.5 [B6 O10] , 0.5OH , 0.5H2 O'
_chemical_formula_sum            'B12 H3 K Mg2 O22'
_chemical_formula_weight         572.46
_chemical_name_systematic
;
Poly[dimagnesium potassium hexaborate hydroxyide monohydrate]
;
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2966(2)
_cell_length_b                   12.2966(2)
_cell_length_c                   12.2966(2)
_cell_measurement_reflns_used    5324
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.31
_cell_measurement_theta_min      2.87
_cell_volume                     1859.32(5)
_computing_cell_refinement
;
SAINT (Bruker, 2006)
;
_computing_data_collection
;
APEX2 (Bruker, 2006)
;
_computing_data_reduction
;
SAINT (Bruker, 2006)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2018/3</i>  (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23808
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.476
_diffrn_reflns_theta_min         3.313
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.642
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0658P)^2^+0.9552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                828
_reflns_number_total             952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2057sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2244159.cif.'
_cod_original_cell_volume        1859.32(9)
_cod_database_code               2244159
_cod_database_fobs_code          2244159
_shelx_estimated_absorpt_t_min   0.955
_shelx_estimated_absorpt_t_max   0.964
_shelx_hkl_checksum              65624
_shelx_res_checksum              13867