(2,2'-Bipyridine)bis(tri-<i>tert</i>-butoxysilanethiolato-κ^2^<i>O</i>,<i>S</i>)cadmium(II)
Anna Kropidłowska; Ilona Turowska-Tyrk; Barbara Becker; Acta Crystallographica Section E 62 (2006) m3407–m3409; doi:10.1107/S1600536806048689

data_2211575
_publ_section_title
(2,2'-Bipyridine)bis(tri-<i>tert</i>-butoxysilanethiolato-\k^2^<i>O</i>,<i>S</i>)cadmium(II)
_journal_coeditor_code           RB3023
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3407
_journal_page_last               m3409
_journal_paper_doi               10.1107/S1600536806048689
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (C12 H27 O3 Si S)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C34 H62 Cd N2 O6 S2 Si2'
_chemical_formula_sum            'C34 H62 Cd N2 O6 S2 Si2'
_chemical_formula_weight         827.59
_chemical_name_systematic
;
(2,2'-Bipyridine)bis(tri-tert-butoxysilanethiolato-\k^2^O,S)cadmium(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 98.006(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9395(13)
_cell_length_b                   9.6160(6)
_cell_length_c                   26.841(2)
_cell_measurement_reflns_used    2914
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      3
_cell_volume                     4329.5(5)
_computing_cell_refinement       'CRYSALIS CCD or RED?'
_computing_data_collection       'CRYSALIS CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CRYSALIS RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and
MERCURY (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Kuma KM-4-CCD'
_diffrn_measurement_method       'Area-detector \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            11165
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.468
_refine_ls_extinction_coef       0.00058(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0144P)^2^+20.759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                3190
_reflns_number_total             3803
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rb3023.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2211575
_cod_database_fobs_code          2211575