Ca10Ge16B6O51 and Cd12Ge17B8O58: Two Types of New 3D Frameworks Based on BO4 Tetrahedra and 1D [Ge4O12]n Chains
Xiang Xu; Chun-Li Hu; Fan Kong; Jian-Han Zhang; Jiang-Gao Mao; Inorganic Chemistry 50 (2011) 8861–8868; doi:10.1021/ic2008254

data_4326211
_publ_section_title
;
 Ca10Ge16B6O51 and Cd12Ge17B8O58: Two Types of New 3D Frameworks Based on
 BO4 Tetrahedra and 1D [Ge4O12]n Chains
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8861
_journal_page_last               8868
_journal_paper_doi               10.1021/ic2008254
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'B6 Ca10 Ge16 O51'
_chemical_formula_weight         2443.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           32
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2ab'
_symmetry_space_group_name_H-M   'P b a 2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.119(8)
_cell_length_b                   26.338(13)
_cell_length_c                   4.714(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1877.1(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            13915
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    14.137
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6988
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.323
_exptl_crystal_description       Unknown
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.1200
_exptl_crystal_size_mid          0.0500
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         1.179
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.224
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4245
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                3788
_reflns_number_total             4245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2008254_si_002_1.cif
_cod_data_source_block           CA10GE16B6O51
_cod_original_cell_volume        1877.0(16)
_cod_database_code               4326211