The monoclinic and cubic phases of metaboric acid (precise redeterminations)
Freyhardt, Clemens C.; Wiebcke, Michael; Felsche, Jürgen; Acta Crystallographica Section C 56 (2000) 276–278; doi:10.1107/S0108270199016042

data_2010771
_publ_section_title
;
 The monoclinic and cubic phases of metaboric acid (precise
 redeterminations)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              276
_journal_page_last               278
_journal_paper_doi               10.1107/S0108270199016042
_journal_volume                  56
_journal_year                    2000
_chemical_compound_source        Synthetic
_chemical_formula_iupac          'H B O2'
_chemical_formula_sum            'B H O2'
_chemical_formula_weight         43.82
_chemical_name_mineral           Metaborite
_chemical_name_systematic        ' metaboric acid, \g-phase'
_space_group_IT_number           218
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   8.8811(3)
_cell_length_b                   8.8811(3)
_cell_length_c                   8.8811(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    183
_cell_measurement_theta_max      20.37
_cell_measurement_theta_min      15.36
_cell_volume                     700.49(4)
_computing_cell_refinement       'SET4 in CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_database_code_amcsd             0018652
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .031
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3758
_diffrn_reflns_theta_max         49.86
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .247
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhombic dodecahedron'
_exptl_crystal_F_000             528
_exptl_crystal_size_rad          .3
_refine_diff_density_max         .287
_refine_diff_density_min         -.261
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -1.4(6)
_refine_ls_extinction_coef       .393(13)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     33
_refine_ls_number_reflns         686
_refine_ls_R_factor_gt           .0190
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0197P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0445
_reflns_number_gt                628
_reflns_number_total             686
_reflns_threshold_expression     F>4\s(F)
_cod_data_source_file            sk1343.cif
_cod_data_source_block           II
_cod_database_code               2010771
_cod_database_fobs_code          2010771