Bis(tri-<i>tert</i>-butoxysilanethiolato-κ<i>S</i>)bis(pyrrolidine-κ<i>N</i>)cobalt(II)
Pladzyk, Agnieszka; Baranowska, Katarzyna; Acta Crystallographica Section E 62 (2006) m2602–m2604; doi:10.1107/S1600536806036750

data_2210585
_publ_section_title
Bis(tri-<i>tert</i>-butoxysilanethiolato-\k<i>S</i>)bis(pyrrolidine-\k<i>N</i>)cobalt(II)
_journal_coeditor_code           EZ2033
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2602
_journal_page_last               m2604
_journal_paper_doi               10.1107/S1600536806036750
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C12 H27 O3 S Si)2 (C4 H9 N)2]'
_chemical_formula_moiety         'C32 H72 Co1 N2 O6 S2 Si2'
_chemical_formula_sum            'C32 H72 Co N2 O6 S2 Si2'
_chemical_formula_weight         760.15
_chemical_name_systematic
;
Bis(tri-tert-butoxysilanethiolato-\kS)bis(pyrrolidine-\kN)cobalt(II)
;
_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_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                 99.033(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3249(6)
_cell_length_b                   15.2868(5)
_cell_length_c                   17.3137(6)
_cell_measurement_reflns_used    14529
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.5
_cell_measurement_theta_min      2.7
_cell_volume                     4267.1(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction KM-4 CCD area-detector'
_diffrn_measurement_method       '0.75\% width \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25897
_diffrn_reflns_theta_full        25.1
_diffrn_reflns_theta_max         25.1
_diffrn_reflns_theta_min         2.7
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2005);
analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by Clark & Reid (1998)]
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.039
_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^)+(0.052P)^2^+3.2675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.095
_refine_ls_wR_factor_ref         0.097
_reflns_number_gt                7025
_reflns_number_total             7559
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2033.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210585
_cod_database_fobs_code          2210585