SU-22 and SU-23: Layered Germanates Built from 4-Coordinated Ge7Clusters Exhibiting Structural Variations on the 44Topology
Shi, Lei; Bonneau, Charlotte; Li, Yafeng; Sun, Junliang; Yue, Huijuan; Zou, Xiaodong; Crystal Growth & Design 8 (2008) 3695–; doi:10.1021/cg800304r

data_4503701
_publ_section_title
;
 SU-22 and SU-23: Layered Germanates Built from 4-Coordinated Ge7Clusters
 Exhibiting Structural Variations on the 44Topology
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3695
_journal_paper_doi               10.1021/cg800304r
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C14 H47 F Ge7.2 N4 O19.4'
_chemical_formula_weight         1123.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.036(3)
_cell_length_b                   9.4726(19)
_cell_length_c                   30.814(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3746.9(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            20209
_diffrn_reflns_theta_full        24.02
_diffrn_reflns_theta_max         24.02
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    5.774
_exptl_absorpt_correction_T_max  0.7611
_exptl_absorpt_correction_T_min  0.3632
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2214
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         5741
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0878P)^2^+10.2003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                4982
_reflns_number_total             5741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800304r_si_002.cif
_cod_data_source_block           2079-21sunf
_cod_original_cell_volume        3747.1(13)
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C14 H47 F Ge7.20 N4 O19.40'
_cod_database_code               4503701