Syntheses and Crystal Structures of Two New Bismuth Hydroxyl Borates Containing [Bi2O2]2+ Layers: Bi2O2[B3O5(OH)] and Bi2O2[BO2(OH)]
Rihong Cong; Junliang Sun; Tao Yang; Mingrun Li; Fuhui Liao; Yingxia Wang; Jianhua Lin; Inorganic Chemistry 50 (2011) 5098–5104; doi:10.1021/ic200382b

data_4325236
_publ_contact_author_address
; 
College of Chemistry and Molecular Engineering
      Peaking University, Beijing 100871 
      China
;
_publ_contact_author_email       jhlin@pku.edu.cn
_publ_contact_author_fax         '86 10 6275 1708'
_publ_contact_author_name        'Dr J. H. Lin'
_publ_contact_author_phone       '86 10 6275 1715'
_publ_section_title
;
 Syntheses and Crystal Structures of Two New Bismuth Hydroxyl Borates
 Containing [Bi2O2]2+ Layers: Bi2O2[B3O5(OH)] and Bi2O2[BO2(OH)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5098
_journal_page_last               5104
_journal_paper_doi               10.1021/ic200382b
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'B3 Bi2 H O8 '
_chemical_formula_sum            'B3 Bi2 H O8'
_chemical_formula_weight         579.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-09-11 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.0268(3)
_cell_length_b                   11.3635(6)
_cell_length_c                   19.3485(10)
_cell_measurement_pressure       101
_cell_measurement_reflns_used    25167
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.73
_cell_measurement_theta_min      4.20
_cell_volume                     1325.09(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17869
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    53.056
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,                                
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)             
(compiled Jan 10 2008,16:37:18)                                       
Analytical numeric absorption correction using a multifaceted crystal 
            model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    5.809
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.0931
_exptl_crystal_size_mid          0.0789
_exptl_crystal_size_min          0.0727
_refine_diff_density_max         1.985
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.369
_refine_ls_extinction_coef       0.00042(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1629
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0287P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                1451
_reflns_number_total             1629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200382b_si_002.cif
_cod_data_source_block           HB3Bi2O8
_cod_original_sg_symbol_Hall     '-P 2ac 2ab '
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'B3 Bi2 H O8 '
_cod_database_code               4325236