Solid solution of [<i>M</i>{SSi(OBu<i>^t^</i>)~3~}~2~(NCMe)], where <i>M</i> = Zn and Co
Kropidłowska, Anna; Chojnacki, Jaroslaw; Gołaszewska, Jolanta; Becker, Barbara; Acta Crystallographica, Section E 62 (2006) m2260–m2262; doi:10.1107/S1600536806032673

data_2210308
_publ_section_title
;Solid solution of [<i>M</i>{SSi(OBu<i>^t^</i>)~3~}~2~(NCMe)], where <i>M</i>
 =
Zn and Co
;
_journal_coeditor_code           KJ2024
_journal_issue                   9
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m2260
_journal_page_last               m2262
_journal_paper_doi               10.1107/S1600536806032673
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
;
[Co (C12 H27 O3 S1 Si1)2 (C2 H3 N1)]0.81
[Zn (C12 H27 O3 S1 Si1)2 (C2 H3 N1)]0.19
;
_chemical_formula_moiety         'C26 H57 Co0.81 N O6 S2 Si2 Zn0.19'
_chemical_formula_sum            'C26 H57 Co0.81 N O6 S2 Si2 Zn0.19'
_chemical_formula_weight         659.76
_chemical_name_systematic
;
(Acetonitrile)bis(tri-tert-butoxysilanethiolato-\k^2^O,S)cobalt(II)--
(acetonitrile)bis(tri-tert-butoxysilanethiolato-\k^2^O,S)zinc(II)
[0.81(5)/0.19(5)]
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.832(3)
_cell_length_b                   45.098(4)
_cell_length_c                   9.0363(7)
_cell_measurement_reflns_used    3136
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2.5
_cell_volume                     7266.9(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Oxford Diffraction KM-4-CCD'
_diffrn_measurement_device_type  'four-axis \k geometry diffractometer'
_diffrn_measurement_method       '0.75\% \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.08
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9144
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2843
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.543
_refine_ls_abs_structure_details 'Flack (1983), 1470 Friedel pairs'
_refine_ls_abs_structure_Flack   0.10(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3183
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+37.5182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                2972
_reflns_number_total             3183
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2024.cif
_cod_data_source_block           I
_cod_database_code               2210308