Dipotassium tetrahydroxidopentaoxidotetraborate monohydrate
Dhatchaiyini, M. K.; NizamMohideen, M.; Rajasekar, G.; Bhaskaran, A.; IUCrData 4 (2019) x190128–; doi:10.1107/S2414314619001287

data_1550543
_publ_section_title
;
 Dipotassium tetrahydroxidopentaoxidotetraborate monohydrate
;
_journal_coeditor_code           WM5482
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x190128
_journal_paper_doi               10.1107/S2414314619001287
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'K2 (B4 O5 (O H)4), H2 O'
_chemical_formula_moiety         'B4 H4 O9, H2 O, 2(K)'
_chemical_formula_sum            'B4 H6 K2 O10'
_chemical_formula_weight         287.49
_chemical_name_systematic
;
Dipotassium tetrahydroxidopentaoxidotetraborate monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                68.5720(10)
_cell_angle_beta                 88.393(2)
_cell_angle_gamma                74.9750(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1850(6)
_cell_length_b                   7.8479(7)
_cell_length_c                   8.9932(8)
_cell_measurement_reflns_used    9535
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.85
_cell_measurement_theta_min      5.30
_cell_volume                     454.66(7)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX3 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX3 CMOS'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12205
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.460
_diffrn_reflns_theta_min         5.298
_exptl_absorpt_coefficient_mu    9.682
_exptl_absorpt_correction_T_max  0.7548
_exptl_absorpt_correction_T_min  0.4276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_description       block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1782
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0364P)^2^+0.3324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                1685
_reflns_number_total             1782
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5482sup1.cif
_cod_data_source_block           I
_cod_database_code               1550543
_shelx_estimated_absorpt_t_min   0.325
_shelx_estimated_absorpt_t_max   0.444
_shelx_hkl_checksum              99089
_shelx_res_checksum              87165
_cod_database_fobs_code 1550543