Complex Open-Framework Germanate Built by 8-Coordinated Ge10 Clusters
Huijuan Yue; Maxim V. Peskov; Junliang Sun; Xiaodong Zou; Inorganic Chemistry 51 (2012) 12260–12265; doi:10.1021/ic301449y

data_4331030
_publ_contact_author
;
      Xiaodong Zou
      Structural Chemistry 
      Berzelii Centre EXSELENT on Porous Materials
      Stockholm University 
      SE-106 91 Stockholm
      Sweden 
;
_publ_contact_author_email       xzou@mmk.su.se
_publ_contact_author_fax         '+46 8 15 21 87'
_publ_contact_author_phone       '+46 8 16 23 89'
_publ_section_title
;
 Complex Open-Framework Germanate Built by 8-Coordinated Ge10 Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12260
_journal_page_last               12265
_journal_paper_doi               10.1021/ic301449y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         C20H68Ge25N8O60
_chemical_formula_sum            'C20 H68 Ge25 N8 O60'
_chemical_formula_weight         3195.57
_chemical_name_common            SU-67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   20.894(3)
_cell_length_b                   20.894(3)
_cell_length_c                   73.811(15)
_cell_measurement_reflns_used    23760
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.00
_cell_measurement_theta_min      2.45
_cell_volume                     32223(9)
_computing_cell_refinement       TwinSolve
_computing_data_collection       CrystalClear
_computing_data_reduction        TwinSolve
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 12.613
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  MarDTB
_diffrn_measurement_method       'MARCCD, MARDTB Phi-Axis Goniometer'
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90770
_diffrn_reflns_av_R_equivalents  0.1751
_diffrn_reflns_av_sigmaI/netI    0.1795
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       88
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_number            50189
_diffrn_reflns_theta_full        32.93
_diffrn_reflns_theta_max         32.93
_diffrn_reflns_theta_min         5.24
_exptl_absorpt_coefficient_mu    9.279
_exptl_absorpt_correction_T_max  0.9129
_exptl_absorpt_correction_T_min  0.7682
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.635
_exptl_crystal_description       square-plate
_exptl_crystal_F_000             24384
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         2.392
_refine_diff_density_min         -2.552
_refine_diff_density_rms         0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         7165
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.0828
_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^)+(0.0247P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                2763
_reflns_number_total             7165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301449y_si_002.cif
_cod_data_source_block           su-67final
_cod_original_cell_volume        32224(9)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               4331030