(2,2'-Bipyridine-κ^2^<i>N</i>,<i>N</i>')iodido(pyrrolidine-1-dithiocarboxylato-κ^2^<i>S</i>,<i>S</i>')copper(II)
Fan, Le-Qing; Wu, Ji-Huai; Acta Crystallographica Section E 64 (2008) m639–; doi:10.1107/S1600536808008945

data_2218033
_publ_section_title
(2,2'-Bipyridine-\k^2^<i>N</i>,<i>N</i>')iodido(pyrrolidine-1-dithiocarboxylato-\k^2^<i>S</i>,<i>S</i>')copper(II)
_journal_coeditor_code           AT2555
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m639
_journal_paper_doi               10.1107/S1600536808008945
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C5 H8 N S2) I (C10 H8 N2)]'
_chemical_formula_moiety         'C15 H16 Cu I N3 S2'
_chemical_formula_sum            'C15 H16 Cu I N3 S2'
_chemical_formula_weight         492.87
_chemical_name_systematic
;
(2,2'-Bipyridine-\k^2^N,N')iodido(pyrrolidine-1-dithiocarboxylato-
\k^2^S,S')copper(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                90.00
_cell_angle_beta                 98.399(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.606(3)
_cell_length_b                   16.212(8)
_cell_length_c                   16.405(8)
_cell_measurement_reflns_used    1823
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      2.5098
_cell_volume                     1738.1(14)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13239
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.271
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.634
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          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^)+(0.041P)^2^+0.011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                3326
_reflns_number_total             3983
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2555.cif
_cod_data_source_block           I
_cod_original_cell_volume        1738.3(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218033
_cod_database_fobs_code          2218033