#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/05/7050579.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7050579
loop_
_publ_author_name
'Baber, R. Angharad'
'Norman, Nicholas C.'
'Orpen, A. Guy'
'Rossi, Jean'
_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       'ω 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/[σ²(Fo²)+(0.0639P)²+0.2081P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.5800(3) 0.9237(3) 0.0839(3) 0.0108(5) Uani 1 1 d . . .
O1 O 0.5537(2) 0.74679(19) 0.0591(2) 0.0143(4) Uani 1 1 d . . .
O2 O 0.7498(2) 0.97740(18) 0.2543(2) 0.0141(4) Uani 1 1 d . . .
O3 O 0.2538(2) 0.94490(19) 0.2521(2) 0.0143(4) Uani 1 1 d . . .
O4 O 0.0242(2) 0.74847(17) 0.0203(2) 0.0145(4) Uani 1 1 d . . .
B2 B 0.0765(3) 0.9184(3) 0.0757(3) 0.0104(5) Uani 1 1 d . . .
H3 H 0.292(4) 1.046(4) 0.292(5) 0.034(9) Uiso 1 1 d . . .
H1 H 0.452(4) 0.711(4) -0.042(4) 0.023(8) Uiso 1 1 d . . .
H2 H 0.828(4) 0.895(4) 0.334(4) 0.035(8) Uiso 1 1 d . . .
H4 H 0.108(4) 0.676(4) 0.099(5) 0.037(9) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
B1 0.0105(11) 0.0084(10) 0.0117(10) -0.0006(8) 0.0032(8) -0.0018(8)
O1 0.0128(8) 0.0083(8) 0.0147(7) -0.0018(6) -0.0006(6) -0.0011(6)
O2 0.0116(8) 0.0080(7) 0.0124(8) 0.0011(6) -0.0044(6) -0.0001(6)
O3 0.0128(9) 0.0088(7) 0.0145(8) -0.0016(6) -0.0003(7) -0.0014(6)
O4 0.0131(8) 0.0057(7) 0.0154(7) 0.0002(6) -0.0023(6) 0.0011(6)
B2 0.0088(10) 0.0100(11) 0.0100(10) -0.0015(8) 0.0018(8) -0.0014(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 B1 O1 115.77(18) . . ?
O2 B1 B1 119.4(2) . 3_675 ?
O1 B1 B1 124.8(2) . 3_675 ?
O4 B2 O3 116.03(18) . . ?
O4 B2 B2 119.5(2) . 3_575 ?
O3 B2 B2 124.5(2) . 3_575 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 O2 1.366(2) . ?
B1 O1 1.370(2) . ?
B1 B1 1.715(5) 3_675 ?
O3 B2 1.370(3) . ?
O4 B2 1.366(2) . ?
B2 B2 1.710(4) 3_575 ?
