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_4326762
_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         '2(C15 H14 Au0.5 Cu I N4), 2(F3 P0.5)'
_chemical_formula_sum            'C30 H28 Au Cu2 F6 I2 N8 P'
_chemical_formula_weight         1223.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-05-26
_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                 114.175(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.8467(11)
_cell_length_b                   11.8198(5)
_cell_length_c                   13.8637(6)
_cell_measurement_reflns_used    4433
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.126
_cell_measurement_theta_min      2.287
_cell_volume                     3415.5(3)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2009)'
_computing_data_collection       'SAINT v6.45A (Bruker, 2009)'
_computing_data_reduction        'SAINT v6.45A (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  0.0437
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15845
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.95
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    7.444
_exptl_absorpt_correction_T_max  0.7859
_exptl_absorpt_correction_T_min  0.5231
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.379
_exptl_crystal_description       needle
_exptl_crystal_F_000             2304
_exptl_crystal_preparation       'mounted on a glass fiber in paratone oil'
_exptl_crystal_recrystallization_method
'from acetonitrile layered with diethyl ether'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.119
_refine_diff_density_min         -3.151
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+101.7001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                3261
_reflns_number_total             3922
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic201795b_si_002_3.cif
_cod_data_source_block           ces388-2
_cod_database_code               4326762