Bis[2-(1-naphthyliminomethyl)phenolato-κ^2^<i>N</i>,<i>O</i>]copper(II)
Jian-Fang Dong; Lian-Zhi Li; Li-Wei Gao; Tao Xu; Da-Qi Wang; Acta Crystallographica Section E 63 (2007) m1375–m1376; doi:10.1107/S1600536807016261

data_2213455
_publ_section_title
;
 Bis[2-(1-naphthyliminomethyl)phenolato-\k^2^<i>N</i>,<i>O</i>]copper(II)
;
_journal_coeditor_code           LH2354
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1375
_journal_page_last               m1376
_journal_paper_doi               10.1107/S1600536807016261
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C17 H12 N1 O1)2]'
_chemical_formula_moiety         'C34 H24 Cu N2 O2'
_chemical_formula_sum            'C34 H24 Cu N2 O2'
_chemical_formula_weight         556.09
_chemical_name_systematic
;
Bis[2-(1-naphthyliminomethyl)phenolato-\k^2^N,O]copper(II)
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 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                 99.317(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6600(15)
_cell_length_b                   12.190(2)
_cell_length_c                   12.496(2)
_cell_measurement_reflns_used    1831
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.1725
_cell_measurement_theta_min      2.3495
_cell_volume                     1301.7(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 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  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0923
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6484
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.8874
_exptl_absorpt_correction_T_min  0.6089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.448
_refine_ls_abs_structure_details 'Flack (1983), with 1411 Friedel pairs'
_refine_ls_abs_structure_Flack   0.53(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3714
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0956P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                2599
_reflns_number_total             3714
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2354.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2213455
_cod_database_fobs_code          2213455