Neutral six-coordinate bis(dithiocarbamato)silicon(iv) complexes with an SiCl2S4skeleton
Baus, Johannes A.; Tacke, Reinhold; Dalton Trans.  (2017) –; doi:10.1039/C6DT03264H

data_7040828
_publ_section_title
;
 Neutral six-coordinate bis(dithiocarbamato)silicon(iv) complexes with an
 SiCl2S4skeleton
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C6DT03264H
_journal_year                    2017
_chemical_formula_moiety         'C26 H20 Cl2 N2 S4 Si, C2 H3 N'
_chemical_formula_sum            'C28 H23 Cl2 N3 S4 Si'
_chemical_formula_weight         628.72
_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
_audit_update_record
;
2016-08-18 deposited with the CCDC.
2016-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                82.74(2)
_cell_angle_beta                 80.73(2)
_cell_angle_gamma                83.53(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1870(19)
_cell_length_b                   11.779(2)
_cell_length_c                   12.474(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      2.5
_cell_volume                     1458.9(4)
_computing_cell_refinement       Stoe-IPDS
_computing_data_collection       Stoe-IPDS
_computing_data_reduction        Stoe-IPDS
_computing_molecular_graphics    ORTEP/POV-Ray
_computing_publication_material  Bruker-SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  Stoe-IPDS
_diffrn_measurement_method       Stoe-IPDS
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16507
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.8520
_exptl_absorpt_correction_T_min  0.7153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          .65
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .35
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.3251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                4954
_reflns_number_total             5564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03264h1.cif
_cod_data_source_block           compound3__bau14c_multiscan
_cod_original_cell_volume        1458.8(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7040828