Bis[μ-2-(2-pyridylmethylaminomethyl)phenolato]-κ^4^<i>N</i>,<i>N</i>',<i>O</i>:<i>O</i>;κ^4^<i>O</i>:<i>N</i>,<i>N</i>',<i>O</i>-bis[(thiocyanato-κ<i>N</i>)copper(II)]
Assey, Gervas E.; Tesema, Yohannes; Yisgedu, Teshome; Gultneh, Yilma; Butcher, Ray J.; Acta Crystallographica Section E 65 (2009) m1121–m1122; doi:10.1107/S1600536809031742

data_2223144
_publ_section_title
Bis[\m-2-(2-pyridylmethylaminomethyl)phenolato]-\k^4^<i>N</i>,<i>N</i>',<i>O</i>:<i>O</i>;\k^4^<i>O</i>:<i>N</i>,<i>N</i>',<i>O</i>-bis[(thiocyanato-\k<i>N</i>)copper(II)]
_journal_coeditor_code           KP2227
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1121
_journal_page_last               m1122
_journal_paper_doi               10.1107/S1600536809031742
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu2 (C13 H13 N2 O)2 (N C S)2]'
_chemical_formula_moiety         'C28 H26 Cu2 N6 O2 S2'
_chemical_formula_sum            'C28 H26 Cu2 N6 O2 S2'
_chemical_formula_weight         669.75
_chemical_name_systematic
;
Bis[\m-2-(2-pyridylmethylaminomethyl)phenolato]-
\k^4^<i>N</i>,<i>N</i>',<i>O</i>:<i>O</i>;
\k^4^<i>O</i>:<i>N</i>,<i>N</i>',<i>O</i>-bis[(thiocyanato-
\k<i>N</i>)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                 91.1317(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.47470(10)
_cell_length_b                   16.9237(3)
_cell_length_c                   11.0714(2)
_cell_measurement_reflns_used    7409
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      37.4406
_cell_measurement_theta_min      4.5200
_cell_volume                     1400.25(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_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      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\f and \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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18586
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         37.52
_diffrn_reflns_theta_min         4.53
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.706
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.491
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         7024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0290
_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^)+(0.037P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                4611
_reflns_number_total             7024
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2227.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223144
_cod_database_fobs_code          2223144