[<i>N</i>,<i>N</i>'-Bis(4-bromobenzylidene)-2,2-dimethylpropane-κ^2^<i>N</i>,<i>N</i>']iodidocopper(I)
Kia, Reza; Fun, Hoong-Kun; Kargar, Hadi; Acta Crystallographica Section E 65 (2009) m289–; doi:10.1107/S1600536809005078

data_2221054
_publ_section_title
'[<i>N</i>,<i>N</i>'-Bis(4-bromobenzylidene)-2,2-dimethylpropane-\k^2^<i>N</i>,<i>N</i>']iodidocopper(I)'
_journal_coeditor_code           EZ2161
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m289
_journal_paper_doi               10.1107/S1600536809005078
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu I (C19 H20 Br2 N2)]'
_chemical_formula_moiety         'C19 H20 Br2 Cu I N2'
_chemical_formula_sum            'C19 H20 Br2 Cu I N2'
_chemical_formula_weight         626.63
_chemical_name_systematic
'[<i>N</i>,<i>N</i>'-Bis(4-bromobenzylidene)-2,2-dimethylpropane-\k^2^<i>N</i>,<i>N</i>']iodidocopper(I)'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 91.599(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2224(15)
_cell_length_b                   12.2807(12)
_cell_length_c                   10.6292(12)
_cell_measurement_reflns_used    4080
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.50
_cell_measurement_theta_min      2.51
_cell_volume                     2116.8(4)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEXII 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  0.0987
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10374
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.270
_exptl_absorpt_correction_T_max  0.7137
_exptl_absorpt_correction_T_min  0.1188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.582
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.054
_refine_diff_density_max         2.643
_refine_diff_density_min         -0.993
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0405P)^2^+16.0151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                1474
_reflns_number_total             1936
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2161.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2221054
_cod_database_fobs_code          2221054