Ba3[Ge2B7O16(OH)2](OH)(H2O) and Ba3Ge2B6O16: Novel Alkaline-Earth Borogermanates Based on Two Types of Polymeric Borate Units and GeO4 Tetrahedra
Jian-Han Zhang; Fang Kong; Jiang-Gao Mao; Inorganic Chemistry 50 (2011) 3037–3043; doi:10.1021/ic1025697

data_4324794
_publ_section_title
;
 Ba3[Ge2B7O16(OH)2](OH)(H2O) and Ba3Ge2B6O16: Novel Alkaline-Earth
 Borogermanates Based on Two Types of Polymeric Borate Units and GeO4
 Tetrahedra
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3037
_journal_page_last               3043
_journal_paper_doi               10.1021/ic1025697
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'B7 Ba3 Ge2 H5 O20'
_chemical_formula_weight         957.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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                 113.942(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.805(7)
_cell_length_b                   8.516(4)
_cell_length_c                   13.514(10)
_cell_measurement_reflns_used    2404
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.0106
_cell_volume                     1557.2(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  'Mercury70 (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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5769
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    11.407
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4585
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.086
_exptl_crystal_description       tile
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1800
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         1.285
_refine_diff_density_min         -1.511
_refine_diff_density_rms         0.207
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.508(19)
_refine_ls_extinction_coef       0.00007(4)
_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   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3398
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0383P)^2^+1.9718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                3307
_reflns_number_total             3398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1025697_si_002_1.cif
_cod_data_source_block           H5Ba3Ge2B7O20
_cod_original_cell_volume        1557.3(15)
_cod_original_formula_sum        'H5 B7 Ba3 Ge2 O20'
_cod_database_code               4324794