Short Metal-Metal Separations in a Highly Luminescent Trimetallic Ag(I) Complex Stabilized by Bridging NHC Ligands
Vincent J. Catalano; Mark A. Malwitz; Inorganic Chemistry 42 (2003) 5483–5485; doi:10.1021/ic034483u

data_4314194
_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
;
 Short Metal-Metal Separations in a Highly Luminescent Trimetallic Ag(I)
 Complex Stabilized by Bridging NHC Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5483
_journal_page_last               5485
_journal_paper_doi               10.1021/ic034483u
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C45.5 H38 Ag3 B3 F12 N12.25'
_chemical_formula_weight         1340.42
_chemical_name_common            2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.421(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.236(2)
_cell_length_b                   35.861(4)
_cell_length_c                   12.669(2)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      4.76
_cell_volume                     5557.4(14)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9315
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         2.27
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  0.4457
_exptl_absorpt_correction_T_min  0.3986
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2643
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .42
_exptl_crystal_size_min          .24
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00028(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         7726
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                4497
_reflns_number_total             7726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034483usi20030508_045038_1.cif
_cod_data_source_block           vjc328
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5557.7(15)
_cod_original_formula_sum        'C45.50 H38 Ag3 B3 F12 N12.25'
_cod_database_code               4314194