Crystal structure of Rb~6~[B~12~O~18~(OH)~6~]·2H~2~O
Qiu, Qi-Ming; Yan, Li; Song, Jian-Biao; Acta Crystallographica Section E 78 (2022) 971–973; doi:10.1107/S2056989022008611

data_2244157
_publ_section_title
;
 Crystal structure of Rb~6~[B~12~O~18~(OH)~6~]&#x00B7;2H~2~O
;
_journal_coeditor_code           TX2056
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              971
_journal_page_last               973
_journal_paper_doi               10.1107/S2056989022008611
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'Rb6 [B12 O18 (O H)6], 2H2 O'
_chemical_formula_moiety         '6(Rb -), B12 H6 O24 6-, 2(H2 O)'
_chemical_formula_sum            'B12 H10 O26 Rb6'
_chemical_formula_weight         1068.62
_chemical_name_systematic
;
hexarubidium hexahydroxydodecaborate dihydrate,
Rb~6~[B~12~O~18~(OH)~6~]\\cdot2H~2~O
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_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            2
_cell_length_a                   13.395(4)
_cell_length_b                   9.251(2)
_cell_length_c                   12.368(4)
_cell_measurement_reflns_used    3469
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.68
_cell_volume                     1532.6(8)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_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 0.999
_diffrn_measured_fraction_theta_max 0.992
_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  0.0571
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17510
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         2.241
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.595
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.569
_refine_diff_density_min         -1.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0606
_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^)+(0.0825P)^2^+9.4675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1732
_reflns_number_gt                1523
_reflns_number_total             1980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2056sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2244157.cif.'
_cod_original_cell_volume        1532.7(7)
_cod_database_code               2244157
_cod_database_fobs_code          2244157
_shelx_estimated_absorpt_t_min   0.514
_shelx_estimated_absorpt_t_max   0.553
_shelx_hkl_checksum              58334
_shelx_res_checksum              32649