A Stacking Faults-Containing Silicogermanate with 24-Ring Channels and UnbranchedZweierSilica Double Chains
Tang, Liqiu; Ren, Xiaoyan; Inge, A. Ken; Willhammar, Tom; Grüner, Daniel; Yu, Jihong; Zou, Xiaodong; Crystal Growth & Design 12 (2012) 3714–; doi:10.1021/cg300519t

data_4506377
_publ_section_title
;
 A Stacking Faults-Containing Silicogermanate with 24-Ring Channels and
 UnbranchedZweierSilica Double Chains
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3714
_journal_paper_doi               10.1021/cg300519t
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C1.46 H7.32 Ge13.54 N1.46 O40 Si4.46'
_chemical_formula_weight         1793.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.625(7)
_cell_length_b                   28.580(6)
_cell_length_c                   10.403(2)
_cell_measurement_temperature    293(2)
_cell_volume                     10481(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0914
_diffrn_reflns_av_sigmaI/netI    0.1212
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            30123
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    7.836
_exptl_absorpt_correction_T_max  0.1196
_exptl_absorpt_correction_T_min  0.0979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             6736
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         2.284
_refine_diff_density_min         -2.876
_refine_diff_density_rms         0.322
_refine_ls_extinction_coef       0.00031(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   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         9554
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1755P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2511
_refine_ls_wR_factor_ref         0.2785
_reflns_number_gt                5494
_reflns_number_total             9554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300519t_si_002.cif
_cod_data_source_block           SU-JU-14
_cod_depositor_comments          'Adding full bibliography for 4506377.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C1.46 H7.32 Ge13.54 N1.46 O40.00 Si4.46'
_cod_database_code               4506377