[4-Bromo-<i>N</i>-(pyridin-2-ylmethylidene)aniline-κ^2^<i>N</i>,<i>N</i>']iodido(triphenylphosphane-κ<i>P</i>)copper(I)
Khalaji, Aliakbar Dehno; Bahramian, Bahram; Jafari, Khadijeh; Fejfarová, Karla; Dušek, Michal; Acta Crystallographica Section E 68 (2012) m1001–m1002; doi:10.1107/S160053681202884X

data_2235571
_publ_section_title
;
 [4-Bromo-<i>N</i>-(pyridin-2-ylmethylidene)aniline-\k^2^<i>N</i>,<i>N</i>']iodido(triphenylphosphane-\k<i>P</i>)copper(I)
;
_journal_coeditor_code           PK2426
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1001
_journal_page_last               m1002
_journal_paper_doi               10.1107/S160053681202884X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu I (C12 H9 Br N2) (C18 H15 P)]'
_chemical_formula_moiety         'C30 H24 Br Cu I N2 P'
_chemical_formula_sum            'C30 H24 Br Cu I N2 P'
_chemical_formula_weight         713.9
_chemical_name_systematic
;
[4-Bromo-<i>N</i>-(pyridin-2-ylmethylidene)aniline-
\k^2^<i>N</i>,<i>N</i>']iodido(triphenylphosphane-\k<i>P</i>)copper(I)
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 114.321(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3141(5)
_cell_length_b                   34.7124(16)
_cell_length_c                   8.3792(4)
_cell_measurement_reflns_used    5306
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.9
_cell_volume                     2733.7(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Agilent Xcalibur diffractometer with an Atlas (Gemini ultra Cu) detector'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14996
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         2.9
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.471
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.7339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.491
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.19
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    96
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5893
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.0283
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                4325
_reflns_number_total             5893
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            pk2426.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235571
_cod_database_fobs_code          2235571