Luminescent Chains Formed from Neutral, Triangular Gold Complexes Sandwiching TlI and AgI. Structures of {Ag([Au(μ-C2,N3-bzim)]3)2}BF4.CH2Cl2, {Tl([Au(μ-C2,N3-bzim)]3)2}PF6.0.5THF (bzim = 1-Benzylimidazolate), and {Tl([Au(μ-C(OEt)NC6H4CH3)]3)2}PF6.THF, with MAu6 (M = Ag+, Tl+) Cluster Cores
Alfredo Burini; Rita Bravi; John P. Fackler,; Rossana Galassi; Tiffany A. Grant; Mohammad A. Omary; Bianca R. Pietroni; Richard J. Staples; Inorganic Chemistry 39 (2000) 3158–3165; doi:10.1021/ic991492n

data_4321189
_publ_section_title
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 Luminescent Chains Formed from Neutral, Triangular Gold Complexes
 Sandwiching TlI and AgI. Structures of
 {Ag([Au(\m-C2,N3-bzim)]3)2}BF4.CH2Cl2,
 {Tl([Au(\m-C2,N3-bzim)]3)2}PF6.0.5THF (bzim = 1-Benzylimidazolate), and
 {Tl([Au(\m-C(OEt)NC6H4CH3)]3)2}PF6.THF, with MAu6 (M = Ag+, Tl+) Cluster
 Cores
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3158
_journal_page_last               3165
_journal_paper_doi               10.1021/ic991492n
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C61 H56 Ag Au6 B Cl2 F4 N12'
_chemical_formula_weight         2404.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.189(3)
_cell_angle_beta                 103.551(5)
_cell_angle_gamma                101.310(5)
_cell_formula_units_Z            2
_cell_length_a                   14.45050(10)
_cell_length_b                   15.098(2)
_cell_length_c                   15.9571(11)
_cell_measurement_temperature    213(2)
_cell_volume                     3120.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13371
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    14.505
_exptl_crystal_density_diffrn    2.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2204
_refine_diff_density_max         1.398
_refine_diff_density_min         -1.572
_refine_diff_density_rms         0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         8077
_refine_ls_number_restraints     468
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+122.6409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                6140
_reflns_number_total             8077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991492n_1.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+122.6409P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+122.6409P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4321189