Synthesis and characterization of the new strontium borogermanate Sr(3-x/2)B(2-x)Ge(4+x)O₁₄ (x = 0.32).
Petermüller, Benedikt; Petschnig, Lucas L.; Wurst, Klaus; Heymann, Gunter; Huppertz, Hubert; Inorganic chemistry 53 (2014) 9722–9728; doi:10.1021/ic5012296

data_4340969
_publ_section_title
;
 Synthesis and characterization of the new strontium borogermanate
 Sr(3-x/2)B(2-x)Ge(4+x)O&#x2081;&#x2084; (x = 0.32).
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9722
_journal_page_last               9728
_journal_paper_doi               10.1021/ic5012296
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'B1.68 Ge4.32 O14 Sr2.84'
_chemical_formula_weight         804.59
_chemical_name_common            'Strontium Borogermanate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           150
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   8.0070(11)
_cell_length_b                   8.0070(11)
_cell_length_c                   4.8880(10)
_cell_measurement_reflns_used    13730
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.5
_cell_measurement_theta_min      1
_cell_volume                     271.39(8)
_computing_cell_refinement       WinGX
_computing_data_collection       COLLECT
_computing_data_reduction        Denzo+Scalepack
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.1
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'psi-and-omega 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  0.0921
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5291
_diffrn_reflns_theta_full        37.49
_diffrn_reflns_theta_max         37.49
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    25.732
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             367
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.185
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.262
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.067(15)
_refine_ls_extinction_coef       0.015(2)
_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   1.099
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0155P)^2^+0.8629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                931
_reflns_number_total             961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5012296_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 4340969.cif.'
_cod_original_sg_symbol_H-M      P321
_cod_database_code               4340969