1,3,7,9-Tetrakis[2,6-bis(1-methylethyl)phenyl]-2,2,8,8-tetraphenyl-5,10-dithia-1,3,7,9-tetraaza-2,8-disila-4,6-digermadispiro[3.1.3.1]decane acetonitrile monosolvate
Guo, Wenzhen; Ma, Fengle; Zheng, Wenjun; IUCrData 1 (2016) x160299–; doi:10.1107/S2414314616002996

data_1542756
_publ_section_title
;
 1,3,7,9-Tetrakis[2,6-bis(1-methylethyl)phenyl]-2,2,8,8-tetraphenyl-5,10-dithia-1,3,7,9-tetraaza-2,8-disila-4,6-digermadispiro[3.1.3.1]decane
 acetonitrile monosolvate
;
_journal_coeditor_code           SJ4006
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x160299
_journal_paper_doi               10.1107/S2414314616002996
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C72 H88 Ge2 N4 S2 Si2, C2 H3 N'
_chemical_formula_moiety         'C72 H88 Ge2 N4 S2 Si2, C2 H3 N'
_chemical_formula_sum            'C74 H91 Ge2 N5 S2 Si2'
_chemical_formula_weight         1316.00
_chemical_melting_point          320
_chemical_name_common            '[\h2(N,N)-Ph2Si(DippN)2Ge(\m-S)]2'
_chemical_name_systematic
'1,3,7,9-Tetrakis[2,6-bis(1-methylethyl)phenyl]-2,2,8,8-tetraphenyl-5,10-dithia-1,3,7,9-tetraaza-2,8-disila-4,6-digermadispiro[3.1.3.1]decane acetonitrile monosolvate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.297(4)
_cell_angle_beta                 82.371(4)
_cell_angle_gamma                85.629(4)
_cell_formula_units_Z            1
_cell_length_a                   11.0447(5)
_cell_length_b                   13.4587(6)
_cell_length_c                   13.9291(6)
_cell_measurement_reflns_used    3142
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.013
_cell_measurement_theta_min      2.237
_cell_volume                     1848.74(16)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Eos detector'
_diffrn_measurement_method       '\w 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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13757
_diffrn_reflns_theta_full        25.65
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 1
_diffrn_standards_number         5839
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.9033
_exptl_absorpt_correction_T_min  0.8714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         7010
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0660P)^2^+1.4505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                5534
_reflns_number_total             7010
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj4006sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1848.74(14)
_cod_database_code               1542756
_cod_database_fobs_code 1542756