(2,2'-Bipyridine-κ^2^<i>N</i>,<i>N</i>')[<i>N</i>-(2-oxido-1-naphthylidene)threoninato-κ^3^<i>O</i>^1^,<i>N</i>,<i>O</i>^2^]copper(II)
Qiu, Zhanglei; Li, Lianzhi; Liu, Yan; Xu, Tao; Wang, Daqi; Acta Crystallographica Section E 64 (2008) m745–m746; doi:10.1107/S1600536808012191

data_2218163
_publ_section_title
(2,2'-Bipyridine-\k^2^<i>N</i>,<i>N</i>')[<i>N</i>-(2-oxido-1-naphthylidene)threoninato-\k^3^<i>O</i>^1^,<i>N</i>,<i>O</i>^2^]copper(II)
_journal_coeditor_code           HY2129
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m745
_journal_page_last               m746
_journal_paper_doi               10.1107/S1600536808012191
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C15 H13 N O4) (C10 H8 N2)]'
_chemical_formula_moiety         'C25 H21 Cu N3 O4'
_chemical_formula_sum            'C25 H21 Cu N3 O4'
_chemical_formula_weight         490.99
_chemical_name_systematic
;
(2,2'-Bipyridine-\k^2^<i>N</i>,<i>N</i>')[<i>N</i>-(2-oxido-1-
naphthylidene)threoninato-\k^3^<i>O</i>^1^,<i>N</i>,<i>O</i>^2^]copper(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.955(2)
_cell_length_b                   12.180(3)
_cell_length_c                   18.438(4)
_cell_measurement_reflns_used    5604
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.325
_cell_volume                     2235.6(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14242
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  0.8545
_exptl_absorpt_correction_T_min  0.7574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.540
_refine_ls_abs_structure_details 'Flack (1983), 2229 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.005(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5278
_refine_ls_number_restraints     492
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0472P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                4243
_reflns_number_total             5278
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2129.cif
_cod_data_source_block           I
_cod_database_code               2218163
_cod_database_fobs_code          2218163