Bis[μ-<i>N,N</i>-bis(2-hydroxyethyl)dithiocarbamato]-1:2κ^3^<i>S,S</i>':<i>S</i>';2:1κ^3^<i>S,S</i>':<i>S</i>'-bis{[<i>N,N</i>-bis(2-hydroxyethyl)dithiocarbamato-κ^2^<i>S,S</i>']cadmium(II)}
Zhong, Yun; Zhang,Weiguang; Fan, Jun; Tan, Mingyu; Chian, Sing Lai; Tiekink, Edward R. T.; Acta Crystallographica Section E 60 (2004) m1633–m1635; doi:10.1107/S1600536804025395

data_2204549
_publ_section_title
Bis[\m-<i>N,N</i>-bis(2-hydroxyethyl)dithiocarbamato]-1:2\k^3^<i>S,S</i>':<i>S</i>';2:1\k^3^<i>S,S</i>':<i>S</i>'-bis{[<i>N,N</i>-bis(2-hydroxyethyl)dithiocarbamato-\k^2^<i>S,S</i>']cadmium(II)}
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1633
_journal_page_last               m1635
_journal_paper_doi               10.1107/S1600536804025395
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cd2 (C5 H10 N O2 S2)4]'
_chemical_formula_moiety         'C20 H40 Cd2 N4 O8 S8'
_chemical_formula_sum            'C20 H40 Cd2 N4 O8 S8'
_chemical_formula_weight         945.84
_chemical_melting_point          155.5(5)
_chemical_name_systematic
;
Bis[\m-N,N-bis(2-hydroxyethyl)dithiocarbamato]-
1:2\k^3^S,S':S';2:1\k^3^S,S':S'-bis{[N,N-bis(2-
hydroxyethyl)dithiocarbamato-\k^2^S,S']cadmium(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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 93.956(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1588(10)
_cell_length_b                   8.3040(10)
_cell_length_c                   25.008(3)
_cell_measurement_reflns_used    946
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      2.6
_cell_volume                     1690.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            13581
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.52
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.33
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.33
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0385P)^2^+1.1441P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.099
_refine_ls_wR_factor_ref         0.100
_reflns_number_gt                4665
_reflns_number_total             4909
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng6052.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '155-156' was changed to '155.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '155-156' was changed to '155.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204549
_cod_database_fobs_code          2204549