(3,5-Dimethylpyridine)bis(tri-<i>tert</i>-butoxysilanethiolato)cadmium(II)
Dołȩga, Anna; Chojnacki, Jarosław; Konitz, Antoni; Komuda, Wioletta; Wojnowski, Wiesław; Acta Crystallographica Section E 62 (2006) m636–m639; doi:10.1107/S1600536806006258

data_2208393
_publ_section_title
;
 (3,5-Dimethylpyridine)bis(tri-<i>tert</i>-butoxysilanethiolato)cadmium(II)
;
_journal_coeditor_code           NG2006
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m636
_journal_page_last               m639
_journal_paper_doi               10.1107/S1600536806006258
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (C12 H27 O3 S Si)2 (C7 H9 N)]'
_chemical_formula_moiety         'C31 H63 Cd N O6 S2 Si2'
_chemical_formula_sum            'C31 H63 Cd N O6 S2 Si2'
_chemical_formula_weight         778.05
_chemical_name_systematic
;
(3,5-Dimethylpyridine)bis(tri-tert-butoxysilanethiolato)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                 114.167(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5499(6)
_cell_length_b                   12.8873(6)
_cell_length_c                   23.9692(9)
_cell_measurement_reflns_used    18919
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.5302
_cell_measurement_theta_min      2.7887
_cell_volume                     4100.5(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    'PLEASE PROVIDE'
_computing_publication_material  'PLEASE PROVIDE'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Kuma KM-4 four-axis difractometer with SAPHIRE2 CCD detector'
_diffrn_measurement_method       \W
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18919
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.87068
_exptl_absorpt_correction_T_min  0.80667
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.2077
_exptl_crystal_size_mid          0.15415
_exptl_crystal_size_min          0.08983
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.592
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+9.2291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                6733
_reflns_number_total             7190
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2006.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               2208393