Tetra-<i>n</i>-butylammonium iodido(pyrrolidine-1-carbodithioato-κ^2^<i>S</i>,<i>S</i>')(tris-<i>tert</i>-butoxysilanethiolato-κ<i>S</i>)cadmate(II)
Kropidłowska, Anna; Chojnacki, Jarosław; Becker, Barbara; Acta Crystallographica Section E 64 (2008) m832–; doi:10.1107/S1600536808014888

data_2218526
_publ_section_title
;Tetra-<i>n</i>-butylammonium
 iodido(pyrrolidine-1-carbodithioato-\k^2^<i>S</i>,<i>S</i>')(tris-<i>tert</i>-butoxysilanethiolato-\k<i>S</i>)cadmate(II)
;
_journal_coeditor_code           SG2247
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m832
_journal_paper_doi               10.1107/S1600536808014888
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'(C16 H36 N) [Cd (C5 H8 N S2) (C12 H27 O3 S Si) I]'
_chemical_formula_moiety         'C16 H36 N +, C17 H35 Cd I N O3 S3 Si -'
_chemical_formula_sum            'C33 H71 Cd I N2 O3 S3 Si'
_chemical_formula_weight         907.49
_chemical_name_systematic
;
Tetra-<i>n</i>-butylammonium iodido(pyrrolidine-1-carbodithioato-
\k^2^S,S')(tri-<i>tert</i>-butoxysilanethiolato-\k<i>S</i>)cadmate(II)
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 105.519(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8881(9)
_cell_length_b                   16.3973(9)
_cell_length_c                   18.6471(11)
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.5498
_cell_measurement_theta_min      2.4795
_cell_volume                     4386.3(5)
_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) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_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       '4-axis \k geometry'
_diffrn_measurement_device_type  'Oxford Diffraction KM-4-CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32652
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2006); analytical numeric absorption
correction using a multifaceted crystal model based on expressions derived
by Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.438
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.858
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0471P)^2^]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                5398
_reflns_number_total             8628
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2247.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218526
_cod_database_fobs_code          2218526