(2,2'-Bipyridyl)bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-<i>n</i>-propyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>']cadmium(II) acetonitrile solvate
Song, Juyoung C.; Tiekink, Edward R. T.; Acta Crystallographica Section E 65 (2009) m1669–m1670; doi:10.1107/S1600536809049666

data_2224266
_publ_section_title
;(2,2'-Bipyridyl)bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-<i>n</i>-propyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>']cadmium(II)
 acetonitrile solvate
;
_journal_coeditor_code           HB5240
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1669
_journal_page_last               m1670
_journal_paper_doi               10.1107/S1600536809049666
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C6 H12 N O S2)2 (C10 H8 N2)], C2 H3 N'
_chemical_formula_moiety         'C22 H32 Cd N4 O2 S4, C2 H3 N'
_chemical_formula_sum            'C24 H35 Cd N5 O2 S4'
_chemical_formula_weight         666.21
_chemical_name_systematic
;(2,2'-Bipyridyl)bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-<i>n</i>-
propyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>']cadmium(II)
 acetonitrile solvate
;
_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                 99.7860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3277(7)
_cell_length_b                   23.822(2)
_cell_length_c                   17.1159(18)
_cell_measurement_reflns_used    18141
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.6
_cell_measurement_theta_min      2.1
_cell_volume                     2944.3(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      98(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.026
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18201
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6043
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+3.165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.077
_refine_ls_wR_factor_ref         0.080
_reflns_number_gt                5711
_reflns_number_total             6043
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5240.cif
_cod_data_source_block           I
_cod_original_cell_volume        2944.2(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224266
_cod_database_fobs_code          2224266