2,2,7,7,12,12,17,17-Octamethyl-21,22,23,24-tetrathia-2,7,12,17-tetragermapentacyclo[16.2.1.1^3,6^.1^8,11^.1^13,16^]tetracosa-3,5,8,10,13,15,18,20-octaene
Carel, Guillaume; Mallet-Ladeira, Sonia; Rima, Ghassoub; Madec, David; Castel, Annie; Acta Crystallographica Section E 69 (2013) m37–; doi:10.1107/S1600536812049720

data_2237230
_publ_section_title
;
 2,2,7,7,12,12,17,17-Octamethyl-21,22,23,24-tetrathia-2,7,12,17-tetragermapentacyclo[16.2.1.1^3,6^.1^8,11^.1^13,16^]tetracosa-3,5,8,10,13,15,18,20-octaene
;
_journal_coeditor_code           SU2536
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m37
_journal_paper_doi               10.1107/S1600536812049720
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ge4 (C H3)8 (C4 H2 S)4]'
_chemical_formula_moiety         'C24 H32 Ge4 S4'
_chemical_formula_sum            'C24 H32 Ge4 S4'
_chemical_formula_weight         739.22
_chemical_name_systematic
;
2,2,7,7,12,12,17,17-Octamethyl-21,22,23,24-tetrathia-2,7,12,17-
tetragermapentacyclo[16.2.1.1^3,6^.1^8,11^.1^13,16^]tetracosa-
3,5,8,10,13,15,18,20-octaene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.698(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.6211(4)
_cell_length_b                   12.6668(7)
_cell_length_c                   18.3413(11)
_cell_measurement_reflns_used    5690
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.20
_cell_measurement_theta_min      3.08
_cell_volume                     1538.14(16)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34763
_diffrn_reflns_theta_full        29.40
_diffrn_reflns_theta_max         29.40
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    4.154
_exptl_absorpt_correction_T_max  0.9215
_exptl_absorpt_correction_T_min  0.7410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         4222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0251P)^2^+0.5305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                3102
_reflns_number_total             4222
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2536.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237230
_cod_database_fobs_code          2237230