Tricadmium bis(borate), Cd~3~(BO~3~)~2~
Zhao, Ying-Hua; Chen, Xue-An; Chang, Xin-An; Zuo, Jian-Long; Li, Ming; Acta Crystallographica Section E 63 (2007) i50–i52; doi:10.1107/S160053680700267X

data_2212013
_publ_section_title
;
 Tricadmium bis(borate), Cd~3~(BO~3~)~2~
;
_journal_coeditor_code           BC3031
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i50
_journal_page_last               i52
_journal_paper_doi               10.1107/S160053680700267X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Cd3 (B1 O3)2'
_chemical_formula_moiety         'B2 Cd3 O6'
_chemical_formula_sum            'B2 Cd3 O6'
_chemical_formula_weight         454.82
_chemical_name_common            'cadmium orthoborate'
_chemical_name_systematic
;
Tricadmium bis(borate)
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.9680(10)
_cell_length_b                   4.7860(10)
_cell_length_c                   9.012(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290
_cell_measurement_theta_max      22.39
_cell_measurement_theta_min      18.47
_cell_volume                     257.41(9)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control Software'
_computing_data_collection
'Rigaku/AFC Diffractometer Control Software (Rigaku, 1994)'
_computing_data_reduction        'Rigaku/AFC Diffractometer Control Software'
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            705
_diffrn_reflns_theta_full        34.94
_diffrn_reflns_theta_max         34.94
_diffrn_reflns_theta_min         4.10
_diffrn_standards_decay_%        1.65
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.236
_exptl_absorpt_correction_T_max  0.289
_exptl_absorpt_correction_T_min  0.109
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(Kopfmann & Huber, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.412
_refine_diff_density_min         -2.109
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0703P)^2^+1.0922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                505
_reflns_number_total             601
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc3031.cif
_cod_data_source_block           I
_cod_database_code               2212013
_cod_database_fobs_code          2212013