A crown-like heterometallic unit as the building block for a 3D In-Ge-S framework.
Han, Xiaohui; Wang, Zhenqing; Xu, Jin; Liu, Dan; Wang, Cheng; Dalton transactions (Cambridge, England : 2003) 44 (2015) 19768–19771; doi:10.1039/c5dt03556b

data_7037542
_publ_section_title
;
 A crown-like heterometallic unit as the building block for a 3D In-Ge-S
 framework.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19768
_journal_page_last               19771
_journal_paper_doi               10.1039/c5dt03556b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'Ge3 In6 S17,4(C6H14NO),1.5(H2O)'
_chemical_formula_sum            'C24 H59 Ge3 In6 N4 O5.5 S17'
_chemical_formula_weight         1943.46
_space_group_crystal_system      cubic
_space_group_IT_number           199
_space_group_name_Hall           'I 2b 2c 3'
_space_group_name_H-M_alt        'I 21 3'
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_space_group_name_H-M   'I 21 3'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-08 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6836(9)
_cell_length_b                   18.6836(9)
_cell_length_c                   18.6836(9)
_cell_measurement_reflns_used    2478
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      19.96
_cell_measurement_theta_min      2.18
_cell_volume                     6522.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17606
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         1.541
_exptl_absorpt_coefficient_mu    4.019
_exptl_absorpt_correction_T_max  0.5631
_exptl_absorpt_correction_T_min  0.5223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_description       block
_exptl_crystal_F_000             3748
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         2155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0191P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0530
_reflns_Friedel_coverage         0.822
_reflns_friedel_fraction_full    1.000
_reflns_friedel_fraction_max     1.000
_reflns_number_gt                1859
_reflns_number_total             2155
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03556b2.cif
_cod_data_source_block           c_sq
_cod_original_cell_volume        6522.0(9)
_cod_original_formula_sum        'C24 H59 Ge3 In6 N4 O5.50 S17'
_cod_database_code               7037542
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.548
_shelx_estimated_absorpt_t_max   0.584
_shelx_res_checksum              97279
_shelx_fab_checksum              95699