Bis{1-[(<i>E</i>)-<i>o</i>-tolyldiazenyl]-2-naphtholato}copper(II)
Tai, Wan-Ju; Li, Chi-Huan; Li, Chen-Yu; Ko, Bao-Tsan; Acta Crystallographica Section E 66 (2010) m1315–; doi:10.1107/S1600536810037888

data_2227946
_publ_section_title
;
 Bis{1-[(<i>E</i>)-<i>o</i>-tolyldiazenyl]-2-naphtholato}copper(II)
;
_journal_coeditor_code           RK2236
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1315
_journal_paper_doi               10.1107/S1600536810037888
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C17 H13 N2 O)2]'
_chemical_formula_moiety         'C34 H26 Cu N4 O2'
_chemical_formula_sum            'C34 H26 Cu N4 O2'
_chemical_formula_weight         586.14
_chemical_name_systematic
;
Bis{1-[(<i>E</i>)-<i>o</i>-tolyldiazenyl]-2-naphtholato}copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 114.5140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9777(2)
_cell_length_b                   15.2771(3)
_cell_length_c                   15.1674(2)
_cell_measurement_reflns_used    6095
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.74
_cell_measurement_theta_min      2.18
_cell_volume                     2736.05(8)
_computing_cell_refinement       '<i>SAINT-Plus</i> (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        '<i>SAINT-Plus</i> (Bruker, 2008)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.1011
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25896
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.9209
_exptl_absorpt_correction_T_min  0.8638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0430P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                3353
_reflns_number_total             6767
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2236.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227946
_cod_database_fobs_code          2227946