Bis{4-bromo-2-[(naphthalen-1-ylimino)methyl]phenolato-κ^2^<i>N</i>,<i>O</i>}copper(II)
Shahverdizadeh, Gholam Hossein; Ng, Seik Weng; Tiekink, Edward R. T.; Mirtamizdoust, Babak; Acta Crystallographica Section E 68 (2012) m278–; doi:10.1107/S1600536812004989

data_2233960
_publ_section_title
;
 Bis{4-bromo-2-[(naphthalen-1-ylimino)methyl]phenolato-\k^2^<i>N</i>,<i>O</i>}copper(II)
;
_journal_coeditor_code           PV2510
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m278
_journal_paper_doi               10.1107/S1600536812004989
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C17 H11 Br N O)2]'
_chemical_formula_moiety         'Cu (C17 H11 Br N O)2'
_chemical_formula_sum            'C34 H22 Br2 Cu N2 O2'
_chemical_formula_weight         713.90
_chemical_name_systematic
;
Bis{4-bromo-2-[(naphthalen-1-ylimino)methyl]phenolato-
\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 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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.047(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4572(6)
_cell_length_b                   9.5782(3)
_cell_length_c                   13.8108(6)
_cell_measurement_reflns_used    6098
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.0002
_cell_measurement_theta_min      3.5015
_cell_volume                     1384.05(12)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15204
_diffrn_reflns_theta_full        77.21
_diffrn_reflns_theta_max         77.21
_diffrn_reflns_theta_min         4.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.782
_exptl_absorpt_correction_T_max  0.7960
_exptl_absorpt_correction_T_min  0.3810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.945
_refine_diff_density_min         -1.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2888
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0739
_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^)+(0.0348P)^2^+6.8305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1572
_reflns_number_gt                2670
_reflns_number_total             2888
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2510.cif
_cod_data_source_block           I
_cod_original_cell_volume        1384.05(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233960
_cod_database_fobs_code          2233960