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_2010770
_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           Clinometaborite
_chemical_name_systematic        ' metaboric acid, \b-phase'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   6.7580(10)
_cell_length_b                   8.8440(10)
_cell_length_c                   7.075(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    183
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      11.95
_cell_volume                     422.07(14)
_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             0018653
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .029
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4617
_diffrn_reflns_theta_max         49.98
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .205
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular polyhedron'
_exptl_crystal_F_000             264
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         .495
_refine_diff_density_min         -.573
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     94
_refine_ls_number_reflns         4400
_refine_ls_R_factor_gt           .0309
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.0061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0872
_reflns_number_gt                3549
_reflns_number_total             4400
_reflns_threshold_expression     F>4\s(F)
_cod_data_source_file            sk1343.cif
_cod_data_source_block           I
_cod_original_cell_volume        422.10(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010770
_cod_database_fobs_code          2010770