[1-(2-Oxidobenzylidene)-4-phenylthiosemicarbazidato-κ^3^<i>O</i>,<i>N</i>^1^,<i>S</i>](pyridine-κ<i>N</i>)copper(II)
Bon, Vladimir V.; Orysyk, Svitlana I.; Pekhnyo, Vasily I.; Acta Crystallographica Section E 66 (2010) m676–; doi:10.1107/S1600536810017381

data_2226326
_publ_section_title
;
 [1-(2-Oxidobenzylidene)-4-phenylthiosemicarbazidato-\k^3^<i>O</i>,<i>N</i>^1^,<i>S</i>](pyridine-\k<i>N</i>)copper(II)
;
_journal_coeditor_code           WM2343
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m676
_journal_paper_doi               10.1107/S1600536810017381
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C14 H11 N3 O S) (C5 H5 N)]'
_chemical_formula_moiety         'C19 H16 Cu N4 O S'
_chemical_formula_sum            'C19 H16 Cu N4 O S'
_chemical_formula_weight         411.96
_chemical_name_systematic
;
[1-(2-Oxidobenzylidene)-4-phenylthiosemicarbazidato-
\k^3^<i>O</i>,<i>N</i>^1^,<i>S</i>](pyridine-\k<i>N</i>)copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.602(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2958(17)
_cell_length_b                   4.5610(5)
_cell_length_c                   20.473(2)
_cell_measurement_reflns_used    2588
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.89
_cell_measurement_theta_min      2.23
_cell_volume                     1705.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0777
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19901
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.420
_exptl_absorpt_correction_T_max  0.9376
_exptl_absorpt_correction_T_min  0.5400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0237P)^2^+1.1058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                2522
_reflns_number_total             3493
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2343.cif
_cod_data_source_block           I
_cod_original_cell_volume        1705.1(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226326
_cod_database_fobs_code          2226326