(1<i>H</i>-Pyrazole-κ<i>N</i>)bis(tri-<i>tert</i>-butoxysilanethiolato-κ^2^<i>O</i>,<i>S</i>)cadmium
Baranowska, Katarzyna; Bulman, Mateusz; Dołega, Anna; Acta Crystallographica Section E 68 (2012) m1515–; doi:10.1107/S1600536812047186

data_2237058
_publ_section_title
;
 (1<i>H</i>-Pyrazole-\k<i>N</i>)bis(tri-<i>tert</i>-butoxysilanethiolato-\k^2^<i>O</i>,<i>S</i>)cadmium
;
_journal_coeditor_code           VN2060
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1515
_journal_paper_doi               10.1107/S1600536812047186
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (C12 H27 O3 S Si)2 (C3 H4 N2)]'
_chemical_formula_moiety         'C27 H58 Cd1 N2 O6 S2 Si2'
_chemical_formula_sum            'C27 H58 Cd N2 O6 S2 Si2'
_chemical_formula_weight         739.45
_chemical_name_systematic
;
(1<i>H</i>-Pyrazole-\k<i>N</i>)bis(tri-<i>tert</i>-butoxysilanethiolato-
\k^2^<i>O</i>,<i>S</i>)cadmium
;
_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      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                109.098(3)
_cell_angle_beta                 92.905(3)
_cell_angle_gamma                96.050(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4445(4)
_cell_length_b                   12.7322(4)
_cell_length_c                   16.9153(5)
_cell_measurement_reflns_used    7717
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.7251
_cell_measurement_theta_min      2.4187
_cell_volume                     1903.53(12)
_computing_cell_refinement       'CrysAlisPRO (Agilent,  2010)'
_computing_data_collection       'CrysAlisPRO (Agilent,  2010)'
_computing_data_reduction        'CrysAlisPRO (Agilent,  2010)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX  (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_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_type  'Agilent Xcalibur Sapphire2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11378
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.652
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         7083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.039
_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^)+(0.0596P)^2^+0.7954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.097
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                5935
_reflns_number_total             7083
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            vn2060.cif
_cod_data_source_block           I
_cod_database_code               2237058
_cod_database_fobs_code          2237058