(4-Hydroxymethyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)bis(tri-<i>tert</i>-butoxysilanethiolato-κ^2^<i>O</i>,<i>S</i>)cadmium(II)
Dołega, Anna; Baranowska, Katarzyna; Jarzabek, Żaneta; Acta Crystallographica Section E 64 (2008) m1515–; doi:10.1107/S1600536808035642

data_2220171
_publ_section_title
(4-Hydroxymethyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)bis(tri-<i>tert</i>-butoxysilanethiolato-\k^2^<i>O</i>,<i>S</i>)cadmium(II)
_journal_coeditor_code           GK2173
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1515
_journal_paper_doi               10.1107/S1600536808035642
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (C12 H27 O3 S Si)2 (C4 H6 N2 O)]'
_chemical_formula_moiety         'C28 H60 Cd N2 O7 S2 Si2'
_chemical_formula_sum            'C28 H60 Cd N2 O7 S2 Si2'
_chemical_formula_weight         769.48
_chemical_name_systematic
;
(4-Hydroxymethyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)bis(tri-<i>tert</i>-
butoxysilanethiolato-\k^2^<i>O</i>,<i>S</i>)cadmium(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                 92.258(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3362(4)
_cell_length_b                   9.1279(2)
_cell_length_c                   26.6535(6)
_cell_measurement_reflns_used    25578
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.4703
_cell_measurement_theta_min      2.0067
_cell_volume                     3971.36(16)
_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 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'Oxford Diffraction KM-4-CCD'
_diffrn_measurement_device_type  'Oxford Diffraction KM-4-CCD'
_diffrn_measurement_method       '0.6\% wide \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            27726
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.1308
_exptl_crystal_size_mid          0.0949
_exptl_crystal_size_min          0.0578
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.801
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         7385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0315
_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^)+(0.067P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                6448
_reflns_number_total             7385
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2173.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220171
_cod_database_fobs_code          2220171