Studies of Ligand Exchange in N-Heterocyclic Carbene Silver(I) Complexes
Su, Haw-Lih; Pérez, Lisa M.; Lee, Sheng-Jui; Reibenspies, Joseph H.; Bazzi, Hassan S.; Bergbreiter, David E.; Organometallics 31 (2012) 4063–; doi:10.1021/om300340w

data_4078321
_publ_section_title
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 Studies of Ligand Exchange in N-Heterocyclic Carbene Silver(I) Complexes
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_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              4063
_journal_paper_doi               10.1021/om300340w
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C26 H28 Ag I N4'
_chemical_formula_weight         631.29
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   17.300(17)
_cell_length_b                   17.300(17)
_cell_length_c                   16.85(2)
_cell_measurement_reflns_used    566
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      13.72
_cell_measurement_theta_min      2.35
_cell_volume                     4367(8)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_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  0.3270
_diffrn_reflns_av_sigmaI/netI    0.3005
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18065
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    1.770
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_correction_T_min  0.8429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'colorless '
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle    '
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_platon_squeeze_details
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Silver-Iodine Cluster counter ion dynamically disordered along the c axis
;
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.21(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2414
_refine_ls_number_restraints     143
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.2255
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.143
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
 [0.00000+1.00000exp(1.70(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0200P)^2^+0.0000sin\q/\l]
 where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                819
_reflns_number_total             2414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300340w_si_003.cif
_cod_data_source_block           Compound7_(NHC)2Ag_cation
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 
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_cod_original_sg_symbol_H-M      P6(5)22
_cod_database_code               4078321