SrGe2B2O8 and Sr3Ge2B6O16: Novel Strontium Borogermanates with Three-Dimensional and Layered Anionic Architectures
Yu-Cheng Hao; Chun-Li Hu; Xiang Xu; Fang Kong; Jiang-Gao Mao; Inorganic Chemistry 52 (2013) 13644–13650; doi:10.1021/ic402214p

data_4336892
_publ_section_title
;
 SrGe2B2O8 and Sr3Ge2B6O16: Novel Strontium Borogermanates with
 Three-Dimensional and Layered Anionic Architectures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13644
_journal_page_last               13650
_journal_paper_doi               10.1021/ic402214p
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'B6 Ge2 O16 Sr3'
_chemical_formula_weight         728.90
_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                76.519(8)
_cell_angle_beta                 77.282(8)
_cell_angle_gamma                89.575(8)
_cell_formula_units_Z            1
_cell_length_a                   4.9978(5)
_cell_length_b                   7.3292(7)
_cell_length_c                   8.4576(8)
_cell_measurement_reflns_used    1223
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0666
_cell_measurement_theta_min      2.8553
_cell_volume                     293.56(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w 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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1922
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    18.708
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44387
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.123
_exptl_crystal_description       prism
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.0052(12)
_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   1.077
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1024
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0253P)^2^+0.8064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                912
_reflns_number_total             1024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402214p_si_001_2.cif
_cod_data_source_block           Sr3Ge2B6O16
_cod_database_code               4336892