The solid-state structure of diboronic acid, B2(OH)4
Baber, R. Angharad; Norman, Nicholas C.; Orpen, A. Guy; Rossi, Jean; New Journal of Chemistry 27 (2003) 773–; doi:10.1039/b302496m

data_7050579
_publ_section_title
;
 The solid-state structure of diboronic acid, B2(OH)4
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              773
_journal_paper_doi               10.1039/b302496m
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'H4 B2 O4'
_chemical_formula_sum            'B2 H4 O4'
_chemical_formula_weight         89.65
_chemical_name_systematic
; 
? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4090(15)
_cell_length_b                   7.6660(15)
_cell_length_c                   7.0421(14)
_cell_measurement_reflns_used    672
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      4.18
_cell_volume                     359.37(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w 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  0.0851
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3854
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.877220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             184
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+0.2081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                598
_reflns_number_total             820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302496m.txt
_cod_data_source_block           newabs
_cod_original_cell_volume        359.39(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'H4 B2 O4'
_cod_database_code               7050579