Diamminebis(tri-<i>tert</i>-butoxysilanethiolato)cadmium(II) acetonitrile solvate
Dołęga, Anna; Godlewska, Sylwia; Baranowska, Katarzyna; Acta Crystallographica Section E 62 (2006) m3567–m3569; doi:10.1107/S1600536806049695

data_2211330
_publ_section_title
;
 Diamminebis(tri-<i>tert</i>-butoxysilanethiolato)cadmium(II)
 acetonitrile solvate
;
_journal_coeditor_code           CI2204
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3567
_journal_page_last               m3569
_journal_paper_doi               10.1107/S1600536806049695
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (C12 H27 O3 S Si)2 (N H3)2], C2 H3 N'
_chemical_formula_moiety         'C24 H60 Cd N2 O6 S2 Si2, C2 H3 N'
_chemical_formula_sum            'C26 H63 Cd N3 O6 S2 Si2'
_chemical_formula_weight         746.49
_chemical_name_systematic
;
Diamminebis(tri-tert-butoxysilanethiolato)cadmium(II) acetonitrile solvate
;
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                82.035(5)
_cell_angle_beta                 75.877(5)
_cell_angle_gamma                77.502(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5244(6)
_cell_length_b                   13.0693(8)
_cell_length_c                   16.8974(9)
_cell_measurement_reflns_used    6172
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.2069
_cell_measurement_theta_min      2.8362
_cell_volume                     1983.2(2)
_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      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Kuma KM-4-CCD \k-geometry'
_diffrn_measurement_device_type  '4-axis \k geometry diffractometer'
_diffrn_measurement_method       '0.75\% width \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16404
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.2956
_exptl_crystal_size_mid          0.1704
_exptl_crystal_size_min          0.0814
_refine_diff_density_max         1.125
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         9049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0474P)^2^+2.0571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                8483
_reflns_number_total             9049
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2204.cif
_cod_data_source_block           I
_cod_database_code               2211330
_cod_database_fobs_code          2211330