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_4324795
_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            'B6 Ba3 Ge2 O16'
_chemical_formula_weight         878.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.497(17)
_cell_angle_beta                 77.527(16)
_cell_angle_gamma                88.17(2)
_cell_formula_units_Z            1
_cell_length_a                   5.0923(5)
_cell_length_b                   7.5996(6)
_cell_length_c                   8.5973(7)
_cell_measurement_reflns_used    1031
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.448
_cell_measurement_theta_min      2.4842
_cell_volume                     317.12(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Mercury2 (1x1 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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2530
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    13.960
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4258
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.598
_exptl_crystal_description       Prism
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.799
_refine_diff_density_min         -2.651
_refine_diff_density_rms         0.356
_refine_ls_extinction_coef       0.0199(13)
_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   1.062
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0369P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                1301
_reflns_number_total             1410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1025697_si_002_2.cif
_cod_data_source_block           Ba3Ge2B8O17
_cod_original_cell_volume        317.12(5)
_cod_database_code               4324795