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_7036877
_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_compound_source        synthesis
_chemical_formula_moiety         'C20 H31 Cl2 N S Si'
_chemical_formula_sum            'C20 H31 Cl2 N S Si'
_chemical_formula_weight         416.51
_chemical_name_common
'siliconthiodichloride stabilized by cyclicalkylaminocarbene'
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-07-03 deposited with the CCDC.
2015-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.115(5)
_cell_length_b                   16.040(7)
_cell_length_c                   17.0193(17)
_cell_measurement_temperature    80(2)
_cell_volume                     4399(2)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Microdiffractometer at PetraIII'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4765
_diffrn_reflns_av_R_equivalents  0.1130
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_laue_measured_fraction_full 0.982
_diffrn_reflns_laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            60455
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        16.613
_diffrn_reflns_theta_max         17.325
_diffrn_reflns_theta_min         1.444
_diffrn_source
'monochromated X-rays beamline PX11A@PetraIII'
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.7954
_exptl_absorpt_correction_T_min  0.7641
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS version 2015/1, multi-scan. (G. M. Sheldrick, 2015)
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0506P)^2^+5.4706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1137
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3482
_reflns_number_total             4415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03556b2.cif
_cod_data_source_block           km345
_cod_depositor_comments          'Adding full bibliography for 7036877.cif.'
_cod_database_code               7036877
_shelxl_version_number           2014/6
_shelx_res_checksum              46397