Bis{2,4-dibromo-6-[(naphthalen-1-ylimino)methyl]phenolato-κ^2^<i>N</i>,<i>O</i>}(1,10-phenanthroline-κ^2^<i>N,N</i>')copper(II)
Liu, Zheng; Jin, Li Xia; Xia, Jin Hong; Li, Guang Zhao; Acta Crystallographica Section E 63 (2007) m2488–; doi:10.1107/S1600536807042882

data_2215660
_publ_section_title
Bis{2,4-dibromo-6-[(naphthalen-1-ylimino)methyl]phenolato-\k^2^<i>N</i>,<i>O</i>}(1,10-phenanthroline-\k^2^<i>N,N</i>')copper(II)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2488
_journal_paper_doi               10.1107/S1600536807042882
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C17 H10 Br2 N O)2 (C12 H8 N2)]'
_chemical_formula_moiety         'C46 H28 Br4 Cu N4 O2'
_chemical_formula_sum            'C46 H28 Br4 Cu N4 O2'
_chemical_formula_weight         1051.90
_chemical_name_systematic
;
Bis{2,4-dibromo-6-[(naphthalen-1-ylimino)methyl]phenolato-\k^2^N,
O}(1,10-phenanthroline-\k^2^N,N')copper(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 116.977(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.288(2)
_cell_length_b                   14.5052(18)
_cell_length_c                   15.227(2)
_cell_measurement_reflns_used    1985
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.603
_cell_measurement_theta_min      2.838
_cell_volume                     3993.4(8)
_computing_cell_refinement       'SAINT (Bruker 2001)'
_computing_data_collection       'SMART (Bruker 2001)'
_computing_data_reduction        'SAINT (Bruker 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker 1997)'
_computing_publication_material  'SHELXTL (Bruker 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_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 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  0.0859
_diffrn_reflns_av_sigmaI/netI    0.1070
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10067
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.594
_exptl_absorpt_correction_T_max  0.5089
_exptl_absorpt_correction_T_min  0.2742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.733
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0811P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                1877
_reflns_number_total             3513
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2345.cif
_cod_data_source_block           I
_cod_original_cell_volume        3993.5(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215660
_cod_database_fobs_code          2215660