Tetraethylammonium bis(<i>N</i>,<i>N</i>-diethyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>')iodocadmate(II)
Kropidłowska, Anna; Chojnacki, Jarosław; Becker, Barbara; Acta Crystallographica Section C 62 (2006) m95–m97; doi:10.1107/S010827010600206X

data_2014405
_publ_section_title
;Tetraethylammonium
 bis(<i>N</i>,<i>N</i>-diethyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>')iodocadmate(II)
;
_journal_coeditor_code           SK3001
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m95
_journal_page_last               m97
_journal_paper_doi               10.1107/S010827010600206X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C8 H20 N) [Cd (C5 H10 N S2)2 I]'
_chemical_formula_moiety         'C8 H20 N +, C10 H20 Cd I N2 S4 -'
_chemical_formula_sum            'C18 H40 Cd I N3 S4'
_chemical_formula_weight         666.07
_chemical_name_systematic
;
Tetraethylammonium bis(N,N-diethyldithiocarbamato-\k^2^S,S')iodocadmate(II)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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      2.2
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.859(2)
_cell_length_b                   17.994(2)
_cell_length_c                   8.6920(10)
_cell_measurement_reflns_used    11478
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.4871
_cell_measurement_theta_min      2.5291
_cell_volume                     2793.2(5)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2005)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2005)
;
_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      293(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
'Kuma KM-4 diffractometer with Sapphire-2 CCD detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            19561
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    2.195
_exptl_absorpt_correction_T_max  0.77799
_exptl_absorpt_correction_T_min  0.38463
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED, Oxford Diffraction, 2005)
Analytical numeric absorption correction using a multifaceted crystal
       model based on expressions derived by R. C. Clark & J .S. Reid.
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.24129
_exptl_crystal_size_mid          0.13951
_exptl_crystal_size_min          0.07784
_refine_diff_density_max         1.651
_refine_diff_density_min         -0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+12.9136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                2675
_reflns_number_total             2827
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3001.cif
_cod_data_source_block           I
_cod_original_cell_volume        2793.3(5)
_cod_database_code               2014405