{1,1'-[<i>o</i>-Phenylenebis(nitrilomethylidyne)]di-2-naphtholato}copper(II)
Rui-Ting Xue; Mei-Ju Niu; Jian-Min Dou; Da-Qi Wang; Acta Crystallographica Section E 63 (2007) m2111–m2111; doi:10.1107/S1600536807032709

data_2214602
_publ_section_title
;
 {1,1'-[<i>o</i>-Phenylenebis(nitrilomethylidyne)]di-2-naphtholato}copper(II)
;
_journal_coeditor_code           CV2271
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2111
_journal_page_last               m2111
_journal_paper_doi               10.1107/S1600536807032709
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C28 H18 N2 O2)]'
_chemical_formula_moiety         'C28 H18 Cu N2 O2'
_chemical_formula_sum            'C28 H18 Cu N2 O2'
_chemical_formula_weight         477.98
_chemical_name_systematic
;
{1,1'-[<i>o</i>-Phenylenebis(nitrilomethylidyne)]di-2-naphtholato}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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.042(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.019(13)
_cell_length_b                   7.764(6)
_cell_length_c                   16.334(14)
_cell_measurement_reflns_used    2054
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.903
_cell_measurement_theta_min      2.920
_cell_volume                     2016(3)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0823
_diffrn_reflns_av_sigmaI/netI    0.1109
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8028
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.9464
_exptl_absorpt_correction_T_min  0.6518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0573
_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^)+(0.0237P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                2081
_reflns_number_total             3534
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2271.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214602
_cod_database_fobs_code          2214602