(μ-4,4'-Bipyridyl-κ^2^<i>N</i>:<i>N</i>')bis[bis(tri-<i>tert</i>-butoxysilanethiolato-κ^2^<i>S</i>,<i>O</i>)cadmium(II)] toluene disolvate
Dołęga, Anna; Baranowska, Katarzyna; Pladzyk, Agnieszka; Acta Crystallographica Section E 63 (2007) m3072–m3072; doi:10.1107/S1600536807057947

data_2216685
_publ_section_title
;(\m-4,4'-Bipyridyl-\k^2^<i>N</i>:<i>N</i>')bis[bis(tri-<i>tert</i>-butoxysilanethiolato-\k^2^<i>S</i>,<i>O</i>)cadmium(II)]
 toluene disolvate
;
_journal_coeditor_code           NG2366
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3072
_journal_page_last               m3072
_journal_paper_doi               10.1107/S1600536807057947
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cd2 (C12 H27 O3 S Si)4 (C10 H8 N2)] , 2C7 H8'
_chemical_formula_moiety         'C58 H116 Cd2 N2 O12 S4 Si4 , 2C7 H8'
_chemical_formula_sum            'C72 H132 Cd2 N2 O12 S4 Si4'
_chemical_formula_weight         1683.2
_chemical_name_systematic
;
(\m-4,4'-Bipyridyl-\k^2^N:N')bis[bis(tri-tert-
butoxysilanethiolato-\k^2^S,O)cadmium(II)] toluene disolvate
;
_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                 94.355(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8095(2)
_cell_length_b                   19.4290(5)
_cell_length_c                   23.1842(6)
_cell_measurement_reflns_used    27489
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.466
_cell_measurement_theta_min      2.0779
_cell_volume                     4405.89(18)
_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, 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 KM4 CCD'
_diffrn_measurement_device_type  'Oxford Diffraction KM4 CCD'
_diffrn_measurement_method       '\w scans, 0.70 deg width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27639
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  1.05595
_exptl_absorpt_correction_T_min  0.9615
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.1399
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.0752
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.4
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0492P)^2^+1.2954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                6924
_reflns_number_total             7785
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2366.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216685
_cod_database_fobs_code          2216685