Bis{2-[(4-bromophenyl)iminomethyl]pyridine-κ^2^<i>N</i>,<i>N</i>'}copper(I) tetraphenylborate
Mahmoudi, Ali; Hajikazemi, Maryam; Khalaj, Mehdi; Dehghanpour, Saeed; Acta Crystallographica Section E 64 (2008) m1019–; doi:10.1107/S1600536808020679

data_2219108
_publ_section_title
;
 Bis{2-[(4-bromophenyl)iminomethyl]pyridine-\k^2^<i>N</i>,<i>N</i>'}copper(I)
 tetraphenylborate
;
_journal_coeditor_code           NC2107
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1019
_journal_paper_doi               10.1107/S1600536808020679
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C12 H9 Br N2)2] (C24 H20 B)'
_chemical_formula_moiety         'C24 H18 Br2 Cu N4 +, C24 H20 B -'
_chemical_formula_sum            'C48 H38 B Br2 Cu N4'
_chemical_formula_weight         904.99
_chemical_name_systematic
;
Bis{2-[(4-bromophenyl)iminomethyl]pyridine-\k^2^<i>N</i>,<i>N'</i>}copper(I)
tetraphenylborate
;
_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                80.5034(9)
_cell_angle_beta                 69.3835(8)
_cell_angle_gamma                89.5465(9)
_cell_formula_units_Z            2
_cell_length_a                   11.7198(10)
_cell_length_b                   13.1527(11)
_cell_length_c                   14.4735(12)
_cell_measurement_reflns_used    7821
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.37
_cell_volume                     2056.5(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99 (Beurskens <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector/PLATFORM'
_diffrn_measurement_method       \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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17095
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.513
_exptl_absorpt_correction_T_max  0.423
_exptl_absorpt_correction_T_min  0.339
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0381P)^2^+0.4988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                7124
_reflns_number_total             9230
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2107.cif
_cod_data_source_block           I
_cod_database_code               2219108
_cod_database_fobs_code          2219108