Synthesis, Structural Characterization, and Luminescence of New Silver Aggregates Containing Short Ag−Ag Contacts Stabilized by Functionalized Bis(N-heterocyclic carbene) Ligands
Liu, Bin; Chen, Wanzhi; Jin, Shouwen; Organometallics 26 (2007) 3660–; doi:10.1021/om0701928

data_4073251
_publ_section_title
;
 Synthesis, Structural Characterization, and Luminescence of New Silver
 Aggregates Containing Short Ag&#x2212;Ag Contacts Stabilized by
 Functionalized Bis(N-heterocyclic carbene) Ligands
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3660
_journal_paper_doi               10.1021/om0701928
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C88 H72 Ag6 F36 N32 P6'
_chemical_formula_weight         3094.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 113.760(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.521(4)
_cell_length_b                   16.797(3)
_cell_length_c                   30.53(4)
_cell_measurement_reflns_used    11826
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.868
_cell_measurement_theta_min      2.32
_cell_volume                     11978(16)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            49805
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  0.8162
_exptl_absorpt_correction_T_min  0.6432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6700
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.543
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3025
_refine_ls_number_reflns         21748
_refine_ls_number_restraints     1105
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0676
_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^)+(0.1290P)^2^+20.3975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.2212
_reflns_number_gt                13872
_reflns_number_total             21748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0701928-file001.cif
_cod_data_source_block           061104b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        11980(14)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4073251