μ-<i>trans</i>-1,2-Di-4-pyridylethene-κ^2^<i>N</i>:<i>N</i>'-bis[(dimethylformamide-κ<i>O</i>)bis(tri-<i>tert</i>-butoxysilanethiolato-κ<i>S</i>)cadmium(II)]
Ba̧kowicz, Julia; Kropidłowska, Anna; Turowska-Tyrk, Ilona; Becker, Barbara; Acta Crystallographica Section E 63 (2007) m973–m975; doi:10.1107/S1600536807009452

data_2212968
_publ_section_title
\m-<i>trans</i>-1,2-Di-4-pyridylethene-\k^2^<i>N</i>:<i>N</i>'-bis[(dimethylformamide-\k<i>O</i>)bis(tri-<i>tert</i>-butoxysilanethiolato-\k<i>S</i>)cadmium(II)]
_journal_coeditor_code           NG2221
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m973
_journal_page_last               m975
_journal_paper_doi               10.1107/S1600536807009452
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cd2 (C12 H27 O3 S Si)4 (C3 H7 N O)2 (C12 H10 N2)]'
_chemical_formula_moiety         'C66 H132 Cd2 N4 O14 S4 Si4'
_chemical_formula_sum            'C66 H132 Cd2 N4 O14 S4 Si4'
_chemical_formula_weight         1671.16
_chemical_name_systematic
;
\m-trans-1,2-Di-4-pyridylethene-\k^2^N:N'-bis[(dimethylformamide-
\kO)bis(tri-tert-butoxysilanethiolato-\kS)cadmium(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_creation_method           SHELXL-97
_cell_angle_alpha                100.539(7)
_cell_angle_beta                 94.205(7)
_cell_angle_gamma                96.145(7)
_cell_formula_units_Z            1
_cell_length_a                   9.5922(7)
_cell_length_b                   15.3340(11)
_cell_length_c                   15.7451(12)
_cell_measurement_reflns_used    3413
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      2.8
_cell_volume                     2253.5(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_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      299(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Kuma KM-4-CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12228
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.8776
_exptl_absorpt_correction_T_min  0.7993
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         7558
_refine_ls_number_restraints     573
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.117P)^2^+0.2921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1740
_reflns_number_gt                6028
_reflns_number_total             7558
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2221.cif
_cod_data_source_block           I
_cod_database_code               2212968
_cod_database_fobs_code          2212968