Luminescent Copper(I) Halide Adducts of [Au(im(CH2py)2)2]PF6 Exhibiting Short Au(I)...Cu(I) Separations and Unusual Semibridging NHC Ligands
Christoph E. Strasser; Vincent J. Catalano; Inorganic Chemistry 50 (2011) 11228–11234; doi:10.1021/ic201795b

data_4326763
_publ_section_title
;
 Luminescent Copper(I) Halide Adducts of [Au(im(CH2py)2)2]PF6 Exhibiting
 Short Au(I)...Cu(I) Separations and Unusual Semibridging NHC Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11228
_journal_page_last               11234
_journal_paper_doi               10.1021/ic201795b
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C30 H28 Au Br2 Cu2 N8, Br, 3(C2 H3 N)'
_chemical_formula_sum            'C37 H40 Au Br3 Cu2 N11'
_chemical_formula_weight         1202.58
_chemical_name_common            '[Au(im(CH~2~py)~2~)~2~(Cu~2~Br~2~]Br'
_chemical_name_systematic
;
catena-poly-{\m~3~-\h^3^-bis{1,3-bis[(2-pyridyl-1\kN)methyl]-1H-
imidazol-2-ylidene-2\kC}bis(\m-bromo-1\k^2^)di-copper(I) gold(I)}bromide
 ethanenitrile trisolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-06-06
_audit_creation_method
;
  Olex2 1.1
  (compiled Feb 15 2011 20:38:53, GUI svn.r3494)
;
_audit_update_record
;
2011-08-17 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.978(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4834(2)
_cell_length_b                   11.9438(2)
_cell_length_c                   23.3998(5)
_cell_measurement_reflns_used    6171
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.44
_cell_volume                     2088.66(8)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
Diamond V3.2a - Crystal and Molecular Structure Visualization
Crystal Impact - K. Brandenburg & H. Putz GbR, Rathausgasse 30, D-53111 Bonn
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19780
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         1.70
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.424
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2008/1 (Bruker,2008) was used for absorption correction.
 R(int) was 0.1197 before and 0.0493 after correction.
 The Ratio of minimum to maximum transmission is 0.642924211938.
 The \l/2 correction factor is 0.0015
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_description       needle
_exptl_crystal_F_000             1162
_exptl_crystal_preparation       'Mounted on a glass fiber in Paratone oil'
_exptl_crystal_recrystallization_method 'From acetonitrile by slow cooling'
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.056
_refine_diff_density_max         4.337
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0404P)^2^+10.4378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                3972
_reflns_number_total             4619
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic201795b_si_002_4.cif
_cod_data_source_block           ces396b
_cod_database_code               4326763