Bis{1-[(4-methylphenyl)iminomethyl]-2-naphtholato-κ^2^<i>N</i>,<i>O</i>}copper(II)
Zhu, Peihua; Wang, Hongyan; Wang, Yan; Chen, Yanli; Wei, Qin; Acta Crystallographica Section E 66 (2010) m1076–; doi:10.1107/S1600536810030667

data_2227756
_publ_section_title
;
 Bis{1-[(4-methylphenyl)iminomethyl]-2-naphtholato-\k^2^<i>N</i>,<i>O</i>}copper(II)
;
_journal_coeditor_code           LH5095
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1076
_journal_paper_doi               10.1107/S1600536810030667
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C18 H14 N O)2]'
_chemical_formula_moiety         'C36 H28 Cu N2 O2'
_chemical_formula_sum            'C36 H28 Cu N2 O2'
_chemical_formula_weight         584.14
_chemical_name_systematic
;
Bis{1-[(4-methylphenyl)iminomethyl]-2-naphtholato-
\k^2^<i>N</i>,<i>O</i>}copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.559(7)
_cell_angle_beta                 98.728(7)
_cell_angle_gamma                102.573(7)
_cell_formula_units_Z            1
_cell_length_a                   7.0948(6)
_cell_length_b                   10.2335(7)
_cell_length_c                   10.5784(10)
_cell_measurement_reflns_used    1252
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.942
_cell_measurement_theta_min      2.525
_cell_volume                     708.01(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7213
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.9164
_exptl_absorpt_correction_T_min  0.8237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             303
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0431P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                2395
_reflns_number_total             2878
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5095.cif
_cod_data_source_block           I
_cod_original_cell_volume        708.01(10)
_cod_database_code               2227756
_cod_database_fobs_code          2227756