{<i>N</i>-[(2-Oxido-1-naphthyl)methylidene]serinato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'}(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)
Li, Jinghong; Guo, Zhenghua; Li, Lianzhi; Wang, Daqi; Acta Crystallographica Section E 66 (2010) m516–; doi:10.1107/S1600536810012675

data_2225894
_publ_section_title
;
 {<i>N</i>-[(2-Oxido-1-naphthyl)methylidene]serinato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>'}(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
;
_journal_coeditor_code           HY2297
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m516
_journal_paper_doi               10.1107/S1600536810012675
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C14 H11 N O4) (C12 H8 N2)]'
_chemical_formula_moiety         'C26 H19 Cu N3 O4'
_chemical_formula_sum            'C26 H19 Cu N3 O4'
_chemical_formula_weight         500.98
_chemical_name_systematic
;
{<i>N</i>-[(2-Oxido-1-naphthyl)methylidene]serinato-
\k^3^<i>O</i>,<i>N</i>,<i>O</i>'}(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')copper(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.9240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7302(12)
_cell_length_b                   6.4687(6)
_cell_length_c                   15.7930(17)
_cell_measurement_reflns_used    746
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.165
_cell_measurement_theta_min      3.256
_cell_volume                     1095.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5555
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.9216
_exptl_absorpt_correction_T_min  0.6641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.254
_refine_ls_abs_structure_details 'Flack (1983), with 1529 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.023(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3633
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0491P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                3022
_reflns_number_total             3633
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2297.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2225894
_cod_database_fobs_code          2225894