(1-{(<i>E</i>)-[Phenyl(pyridin-2-yl-κ<i>N</i>)methylidene]amino-κ<i>N</i>}pyrrolidin-2-one-κ<i>O</i>)bis(thiocyanato-κ<i>N</i>)copper(II)
Kunnath, Roji J.; Prathapachandra Kurup, M. R.; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) m1302–; doi:10.1107/S1600536812039918

data_2236736
_publ_section_title
;
 (1-{(<i>E</i>)-[Phenyl(pyridin-2-yl-\k<i>N</i>)methylidene]amino-\k<i>N</i>}pyrrolidin-2-one-\k<i>O</i>)bis(thiocyanato-\k<i>N</i>)copper(II)
;
_journal_coeditor_code           XU5623
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1302
_journal_paper_doi               10.1107/S1600536812039918
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (N C S)2 (C16 H15 N3 O)]'
_chemical_formula_moiety         'C18 H15 Cu N5 O S2'
_chemical_formula_sum            'C18 H15 Cu N5 O S2'
_chemical_formula_weight         445.01
_chemical_name_systematic
;
(1-{(<i>E</i>)-[Phenyl(pyridin-2-yl-\k<i>N</i>)methylidene]amino-
\k<i>N</i>}pyrrolidin-2-one-\k<i>O</i>)bis(thiocyanato-\k<i>N</i>)copper(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 98.5960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.8883(3)
_cell_length_b                   13.3578(3)
_cell_length_c                   23.9669(6)
_cell_measurement_reflns_used    3798
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.160
_cell_measurement_theta_min      2.308
_cell_volume                     3763.23(16)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       '\w scans'
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7808
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.628
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4232
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+21.4376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                3354
_reflns_number_total             4232
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5623.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236736
_cod_database_fobs_code          2236736