Potassium decaborate monohydrate
Gao, Yi-Hong; Acta Crystallographica Section E 67 (2011) i57–; doi:10.1107/S1600536811039109

data_2232043
_publ_section_title
;
 Potassium decaborate monohydrate
;
_journal_coeditor_code           RU2014
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i57
_journal_paper_doi               10.1107/S1600536811039109
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         'H6 B10 K2 O19'
_chemical_formula_structural     'K2[B10 O14 (O H)4] , H2 O'
_chemical_formula_sum            'B10 H6 K2 O19'
_chemical_formula_weight         496.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.038(6)
_cell_angle_beta                 106.595(6)
_cell_angle_gamma                91.314(6)
_cell_formula_units_Z            2
_cell_length_a                   7.5612(7)
_cell_length_b                   9.2236(10)
_cell_length_c                   11.7298(13)
_cell_measurement_reflns_used    1883
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.07
_cell_measurement_theta_min      2.60
_cell_volume                     772.26(14)
_computing_cell_refinement       'SAINT  (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT  (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'combination of \w and \f-scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11219
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.9621
_exptl_absorpt_correction_T_min  0.8951
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS, Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.457
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3148
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                2141
_reflns_number_total             3148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ru2014.cif
_cod_data_source_block           I
_cod_original_formula_sum        'H6 B10 K2 O19'
_cod_database_code               2232043
_cod_database_fobs_code          2232043