Bis(3,5-dimethylpyridine-κ<i>N</i>)bis(tri-<i>tert</i>-butoxysilanethiolato-κ<i>S</i>)chromium(II) toluene solvate
Ciborska, Anna; Baranowska, Katarzyna; Wojnowski, Wiesław; Acta Crystallographica Section E 65 (2009) m763–; doi:10.1107/S1600536809021680

data_2222408
_publ_section_title
;Bis(3,5-dimethylpyridine-\k<i>N</i>)bis(tri-<i>tert</i>-butoxysilanethiolato-\k<i>S</i>)chromium(II)
 toluene solvate
;
_journal_coeditor_code           NG2589
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m763
_journal_paper_doi               10.1107/S1600536809021680
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cr (C12 H27 O3 S Si)2 (C7 H9 N)2], C7 H8'
_chemical_formula_moiety         'C38 H72 Cr N2 O6 S2 Si2, C7 H8'
_chemical_formula_sum            'C45 H80 Cr N2 O6 S2 Si2'
_chemical_formula_weight         917.41
_chemical_name_systematic
;
Bis(3,5-dimethylpyridine-\k<i>N</i>)bis(tri-<i>tert</i>-butoxysilanethiolato-
\k<i>S</i>)chromium(II) toluene solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 112.047(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6147(4)
_cell_length_b                   17.1521(17)
_cell_length_c                   17.2221(9)
_cell_measurement_reflns_used    20255
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.4974
_cell_measurement_theta_min      2.3652
_cell_volume                     5370.4(6)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device
'Goniometer KM4/Xcalibur, detector: Sapphire2 (large Be window)'
_diffrn_measurement_device_type  'Oxford Diffraction KM-4-CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18436
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.7
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.776
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5260
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+9.051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                4788
_reflns_number_total             5260
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2589.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2222408
_cod_database_fobs_code          2222408