Three low-dimensional open-germanates based on the 44 net
Inge, A. Ken; Sun, Junliang; Moraga, Francisca; Guo, Bing; Zou, Xiaodong; CrystEngComm 14 (2012) 5465–; doi:10.1039/c2ce25665g

data_7208387
_publ_section_title
;
 Three low-dimensional open-germanates based on the 44 net
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5465
_journal_paper_doi               10.1039/c2ce25665g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C63.33 H273.22 Ge85 N38 O218'
_chemical_formula_weight         11227.97
_chemical_name_common            SU-72
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 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                 96.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.062(5)
_cell_length_b                   32.711(7)
_cell_length_c                   23.936(5)
_cell_measurement_temperature    100(2)
_cell_volume                     17931(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.90770
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            110814
_diffrn_reflns_theta_full        33.15
_diffrn_reflns_theta_max         33.15
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    13.274
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5895
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9352
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_platon_squeeze_details
;
;
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         15229
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.2361
_refine_ls_R_factor_gt           0.0995
_refine_ls_shift/su_max          0.092
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2390
_refine_ls_wR_factor_ref         0.2691
_reflns_number_gt                4094
_reflns_number_total             15229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25665g.txt
_cod_data_source_block           SU-73
_cod_original_cell_volume        17931(6)
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               7208387