Two isomorphous Zn^II^/Co^II^ complexes with tri-<i>tert</i>-butoxysilanethiol and histamine, and (4-hydroxymethyl-1<i>H</i>-imidazole-κ<i>N</i>)bis(tri-<i>tert</i>-butoxysilanethiolato-κ^2^<i>O</i>,<i>S</i>)zinc(II)
Dołega, Anna; Baranowska, Katarzyna; Pladzyk, Agnieszka; Majcher, Katarzyna; Acta Crystallographica Section C 64 (2008) m259–m263; doi:10.1107/S0108270108017265

data_2016667
_publ_section_title
;Two isomorphous Zn^II^/Co^II^ complexes with
 tri-<i>tert</i>-butoxysilanethiol and histamine, and
 (4-hydroxymethyl-1<i>H</i>-imidazole-\k<i>N</i>)bis(tri-<i>tert</i>-butoxysilanethiolato-\k^2^<i>O</i>,<i>S</i>)zinc(II)
;
_journal_coeditor_code           GA3092
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m259
_journal_page_last               m263
_journal_paper_doi               10.1107/S0108270108017265
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C12 H27 O3 S Si)2 (C5 H9 N3)]'
_chemical_formula_moiety         'C29 H63 Co1 N3 O6 S2 Si2'
_chemical_formula_sum            'C29 H63 Co N3 O6 S2 Si2'
_chemical_formula_weight         729.05
_chemical_name_systematic
;
[2-(1H-imidazol-4-yl-\kN^3^)ethylamine-\k^2^<i>N</i>]bis(tri-
<i>tert</i>-butoxysilanethiolato-\kS)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                95.190(5)
_cell_angle_beta                 96.805(4)
_cell_angle_gamma                107.336(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2498(4)
_cell_length_b                   14.3000(9)
_cell_length_c                   16.0164(11)
_cell_measurement_reflns_used    12335
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.4843
_cell_measurement_theta_min      2.3282
_cell_volume                     1990.3(2)
_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    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '4-axis \k geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction KM-4 CCD'
_diffrn_measurement_method       '\w scans, 0.75 deg width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13851
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by Clark & Reid  [(1995).
Acta Cryst. A51, 887-897]
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.1623
_exptl_crystal_size_mid          0.0986
_exptl_crystal_size_min          0.0613
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0610P)^2^+0.0814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                6248
_reflns_number_total             7381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ga3092.cif
_cod_data_source_block           III
_cod_database_code               2016667
_cod_database_fobs_code          2016667