Mono-, Di-, and Trinuclear Luminescent Silver(I) and Gold(I) N-Heterocyclic Carbene Complexes Derived from the Picolyl-Substituted Methylimidazolium Salt: 1-Methyl-3-(2-pyridinylmethyl)-1H-imidazolium Tetrafluoroborate
Vincent J. Catalano; Adam L. Moore; Inorganic Chemistry 44 (2005) 6558–6566; doi:10.1021/ic050604+

data_4327337
_publ_contact_author_address
;
Department of Chemistry
University of Nevada
Reno, NV  89557
;
_publ_contact_author_email       vjc@unr.edu
_publ_contact_author_name        'Professor Vincent J. Catalano'
_publ_contact_author_phone       '775 784 1329'
_publ_section_title
;
 Mono-, Di-, and Trinuclear Luminescent Silver(I) and Gold(I)
 N-Heterocyclic Carbene Complexes Derived from the Picolyl-Substituted
 Methylimidazolium Salt: 1-Methyl-3-(2-pyridinylmethyl)-1H-imidazolium
 Tetrafluoroborate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6558
_journal_page_last               6566
_journal_paper_doi               10.1021/ic050604+
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C40 H44 Au2 B2 F8 N12'
_chemical_formula_weight         1260.43
_chemical_name_common            2
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.2510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0992(6)
_cell_length_b                   20.2363(11)
_cell_length_c                   19.3010(10)
_cell_measurement_reflns_used    9224
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.21
_cell_measurement_theta_min      2.31
_cell_volume                     4331.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            70635
_diffrn_reflns_theta_full        32.40
_diffrn_reflns_theta_max         32.40
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    6.847
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_meas      0
_exptl_crystal_description       rod
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.507
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.044
_refine_diff_density_max         2.370
_refine_diff_density_min         -1.604
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         15377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.220
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+30.9711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                11814
_reflns_number_total             15377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0506042Bsi20050419_125924_3.cif
_cod_data_source_block           alm015fm
_cod_database_code               4327337