Schubert, David M.; Alam, Fazlul; Visi, Mandana Z.; Knobler, Carolyn B.; Chemistry of Materials  (2003) –; doi:10.1021/cm020791z

data_4000226
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020791z
_journal_year                    2003
_chemical_formula_moiety         'Zn B3 O4 (OH)3'
_chemical_formula_sum            'B12 H12 O28 Zn4'
_chemical_formula_weight         851.30
_chemical_name_common
;
zinc borate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.966(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8452(16)
_cell_length_b                   9.798(2)
_cell_length_c                   7.6970(18)
_cell_measurement_reflns_used    559
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      53.60
_cell_measurement_theta_min      8.16
_cell_volume                     493.8(2)
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'Bruker SMART ccd'
_diffrn_measurement_method       'phi and omega 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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3045
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         3.46
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.949
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   'Bruker software'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0272P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                941
_reflns_number_total             1173
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'H12 B12 O28 Zn4'
_cod_database_code               4000226