Ammine(2-ethylpyridine-κ<i>N</i>)bis(tri-<i>tert</i>-butoxysilanethiolato-κ<i>S</i>)cobalt(II)
Pladzyk, Agnieszka; Baranowska, Katarzyna; Acta Crystallographica Section E 63 (2007) m1594–m1594; doi:10.1107/S1600536807025421

data_2213778
_publ_section_title
Ammine(2-ethylpyridine-\k<i>N</i>)bis(tri-<i>tert</i>-butoxysilanethiolato-\k<i>S</i>)cobalt(II)
_journal_coeditor_code           GK2075
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1594
_journal_page_last               m1594
_journal_paper_doi               10.1107/S1600536807025421
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C12 H27 O3 S Si)2 (C7 H9 N) (N H3)]'
_chemical_formula_moiety         'C31 H66 Co1 N2 O6 S2 Si2'
_chemical_formula_sum            'C31 H66 Co N2 O6 S2 Si2'
_chemical_formula_weight         742.09
_chemical_name_systematic
;
Ammine(2-ethylpyridine-\k<i>N</i>)bis(tri-<i>tert</i>-butoxysilanethiolato-
\k<i>S</i>)cobalt(II)
;
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                78.605(4)
_cell_angle_beta                 88.106(3)
_cell_angle_gamma                81.830(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6939(4)
_cell_length_b                   13.7249(6)
_cell_length_c                   16.1266(6)
_cell_measurement_reflns_used    12985
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.3851
_cell_measurement_theta_min      2.179
_cell_volume                     2081.94(15)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2005)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2005)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'KM4CCD, Oxford Diffraction'
_diffrn_measurement_device_type  'Kuma KM-4-CCD \k-geometry'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13393
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2005)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             802
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+0.9644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.095
_reflns_number_gt                6247
_reflns_number_total             7322
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2075.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C31 H66 Co1 N2 O6 S2 Si2'
_cod_database_code               2213778
_cod_database_fobs_code          2213778