Acetato(<i>N</i>-phenylpyridine-2-carboxamidato-κ^2^<i>N</i>,<i>N</i>)(<i>N</i>-phenylpyridine-2-carboxamide-κ^2^<i>N</i>^1^,<i>O</i>)copper(II)
Gomes, Ligia; Low, John Nicolson; Valente, Mário A. D. C.; Freire, Cristina; Castro, Baltazar; Acta Crystallographica Section C 63 (2007) m293–m296; doi:10.1107/S0108270107023414

data_2016042
_publ_section_title
Acetato(<i>N</i>-phenylpyridine-2-carboxamidato-\k^2^<i>N</i>,<i>N</i>)(<i>N</i>-phenylpyridine-2-carboxamide-\k^2^<i>N</i>^1^,<i>O</i>)copper(II)
_journal_coeditor_code           GG3093
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m293
_journal_page_last               m296
_journal_paper_doi               10.1107/S0108270107023414
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C12 H9 N2 O) (C2 H3 O2) (C12 H10 N2 O)]'
_chemical_formula_moiety         'C26 H22 Cu N4 O4'
_chemical_formula_sum            'C26 H22 Cu N4 O4'
_chemical_formula_weight         518.02
_chemical_name_systematic
;
Acetato(<i>N</i>-phenylpyridine-2-carboxamidato-\k^2^N,N)(<i>N</i>-
phenylpyridine-2-carboxamide\k^2^N^1^,O)copper(II)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.96040(10)
_cell_length_b                   23.057(3)
_cell_length_c                   13.227(2)
_cell_measurement_reflns_used    5831
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      1.77
_cell_volume                     2427.7(5)
_computing_cell_refinement       'X-RED (Stoe & Cie, 1996)'
_computing_data_collection       'Stadi-4 Software (Stoe & Cie, 1996)'
_computing_data_reduction        X-RED
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement
'OSCAIL  (McArdle, 2003) and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe Stadi-4'
_diffrn_measurement_method       'profile fitted 2\q/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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6079
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         10
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.26
_refine_ls_abs_structure_details 'Flack (1983), 2827 Friedel pairs'
_refine_ls_abs_structure_Flack   0.003(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5831
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+0.0275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                4590
_reflns_number_total             5831
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3093.cif
_cod_data_source_block           I
_cod_database_code               2016042
_cod_database_fobs_code          2016042