[<i>N</i>,<i>N</i>'-Bis(2-chlorobenzylidene)ethylenediamine]bromo(triphenylphosphine)copper(I)
Habibi, Mohammad Hossein; Montazerozohori, Morteza; Barati, Kazem; Lee, Uk; Choi, Jong-Ha; Acta Crystallographica Section E 62 (2006) m3392–m3394; doi:10.1107/S1600536806048239

data_2211298
_publ_section_title
'[<i>N</i>,<i>N</i>'-Bis(2-chlorobenzylidene)ethylenediamine]bromo(triphenylphosphine)copper(I)'
_journal_coeditor_code           BI2099
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3392
_journal_page_last               m3394
_journal_paper_doi               10.1107/S1600536806048239
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu Br (C16 H14 Cl2 N2) (C18 H15 P)]'
_chemical_formula_moiety         'C34 H29 Br Cl2 Cu N2 P'
_chemical_formula_sum            'C34 H29 Br Cl2 Cu N2 P'
_chemical_formula_weight         710.91
_chemical_name_systematic
;
Bromo
bis[N,N'-(2-chlorobenzylidene)ethylenediamine(triphenylphosphine)]copper(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.4630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3050(5)
_cell_length_b                   21.6710(10)
_cell_length_c                   14.0214(7)
_cell_measurement_reflns_used    6534
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.24
_cell_volume                     3057.5(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEP III (Farrugia, 1997) and DIAMOND (Brandenburg, 1998)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18624
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.276
_exptl_absorpt_correction_T_max  0.601
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0362P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                4939
_reflns_number_total             6634
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2099.cif
_cod_data_source_block           I
_cod_original_cell_volume        3057.6(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2211298
_cod_database_fobs_code          2211298