(2,2'-Bipyridyl)bis[<i>N</i>,<i>N</i>-bis(2-hydroxyethyl)dithiocarbamato-κ^2^<i>S</i>,<i>S</i>']cadmium(II)
Song, Juyoung C.; Tiekink, Edward R. T.; Acta Crystallographica Section E 65 (2009) m1667–m1668; doi:10.1107/S1600536809049678

data_2224267
_publ_section_title
(2,2'-Bipyridyl)bis[<i>N</i>,<i>N</i>-bis(2-hydroxyethyl)dithiocarbamato-\k^2^<i>S</i>,<i>S</i>']cadmium(II)
_journal_coeditor_code           HB5241
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1667
_journal_page_last               m1668
_journal_paper_doi               10.1107/S1600536809049678
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C5 H10 N O2 S2)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C20 H28 Cd N4 O4 S4'
_chemical_formula_sum            'C20 H28 Cd N4 O4 S4'
_chemical_formula_weight         629.10
_chemical_name_systematic
;
(2,2'-Bipyridyl)bis[<i>N</i>,<i>N</i>-bis(2-hydroxyethyl)dithiocarbamato-
\k^2^<i>S</i>,<i>S</i>']cadmium(II)
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                70.85(3)
_cell_angle_beta                 85.86(3)
_cell_angle_gamma                81.21(3)
_cell_formula_units_Z            2
_cell_length_a                   10.077(2)
_cell_length_b                   11.568(2)
_cell_length_c                   11.676(2)
_cell_measurement_reflns_used    887
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.2
_cell_measurement_theta_min      4.2
_cell_volume                     1270.3(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'PATTY in DIRDIF92 (Beurskens <i>et al.</i>,  1992)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC12\K/SATURN724'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_av_sigmaI/netI    0.053
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25287
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5262
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_gt           0.053
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+2.3559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.113
_refine_ls_wR_factor_ref         0.116
_reflns_number_gt                4944
_reflns_number_total             5262
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5241.cif
_cod_data_source_block           I
_cod_original_cell_volume        1270.3(4)
_cod_database_code               2224267
_cod_database_fobs_code          2224267