Bis[<i>N</i>,<i>N</i>'-bis(3,3-diphenylprop-2-enylidene)ethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>']copper(I) triiodide
Aliakbar Dehno Khalaji; Mehdi Amirnasr; Jean-Claude Daran; Acta Crystallographica Section E 62 (2006) m3183–m3184; doi:10.1107/S1600536806044916

data_2211534
_publ_section_title
;Bis[<i>N</i>,<i>N</i>'-bis(3,3-diphenylprop-2-enylidene)ethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>']copper(I)
 triiodide
;
_journal_coeditor_code           NG2135
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3183
_journal_page_last               m3184
_journal_paper_doi               10.1107/S1600536806044916
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C32 H28 N2)2] I3'
_chemical_formula_moiety         'C64 H56 Cu N4 + , I3 -'
_chemical_formula_sum            'C64 H56 Cu I3 N4'
_chemical_formula_weight         1325.38
_chemical_name_systematic
;Bis[N,N'-bis(3,3-diphenylprop-2-enylidene)ethane-1,2-diamine-\k^2^N,N']copper(I)
triiodide
;
_space_group_IT_number           118
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 -2n'
_symmetry_space_group_name_H-M   'P -4 n 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.1304(7)
_cell_length_b                   17.1304(7)
_cell_length_c                   9.6273(4)
_cell_measurement_reflns_used    11035
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.02
_cell_measurement_theta_min      2.7
_cell_volume                     2825.1(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Oxford XCALIBUR'
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29420
_diffrn_reflns_theta_full        32.01
_diffrn_reflns_theta_max         32.01
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    2.069
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.726
_refine_ls_abs_structure_details
;
Flack (1983) and Bernardinelli & Flack (1985), using 2109
Friedel pairs
;
_refine_ls_abs_structure_Flack   -0.031(18)
_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     165
_refine_ls_number_reflns         4735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0211P)^2^+1.9967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                3587
_reflns_number_total             4735
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2135.cif
_cod_data_source_block           I
_cod_database_code               2211534