Bis[1-(2-naphthyliminomethyl)-2-naphtholato-κ^2^<i>N</i>,<i>O</i>]copper(II)
Guo, Zhenghua; Li, Lianzhi; Wang, Chengyuan; Li, Jinghong; Xu, Tao; Acta Crystallographica Section E 65 (2009) m1049–; doi:10.1107/S1600536809030694

data_2223115
_publ_section_title
Bis[1-(2-naphthyliminomethyl)-2-naphtholato-\k^2^<i>N</i>,<i>O</i>]copper(II)
_journal_coeditor_code           HY2212
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1049
_journal_paper_doi               10.1107/S1600536809030694
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C21 H14 N O)2]'
_chemical_formula_moiety         'C42 H28 Cu N2 O2'
_chemical_formula_sum            'C42 H28 Cu N2 O2'
_chemical_formula_weight         656.20
_chemical_name_systematic
;
Bis[1-(2-naphthyliminomethyl)-2-naphtholato-\k^2^<i>N</i>,<i>O</i>]copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.635(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.648(3)
_cell_length_b                   18.578(8)
_cell_length_c                   14.796(6)
_cell_measurement_reflns_used    2286
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.164
_cell_measurement_theta_min      2.192
_cell_volume                     1549.4(12)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_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  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7695
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.9707
_exptl_absorpt_correction_T_min  0.7801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.750
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0617
_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^)+(0.0000P)^2^+3.3732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                1869
_reflns_number_total             2721
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2212.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2223115
_cod_database_fobs_code          2223115