Spectroscopic and Structural Properties of Bridge-Functionalized Dinuclear Coinage-Metal (Cu, Ag, and Au) NHC Complexes: A Comparative Study
Zhong, Rui; Pöthig, Alexander; Mayer, David C.; Jandl, Christian; Altmann, Philipp J.; Herrmann, Wolfgang A.; Kühn, Fritz E.; Organometallics  (2015) 150128111349001–; doi:10.1021/om5012402

data_4085867
_publ_section_title
;
 Spectroscopic and Structural Properties of Bridge-Functionalized
 Dinuclear Coinage-Metal (Cu, Ag, and Au) NHC Complexes: A Comparative
 Study
;
_journal_name_full               Organometallics
_journal_page_first              150128111349001
_journal_paper_doi               10.1021/om5012402
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C20 H28 Ag2 N8 O2, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C22 H31 Ag2 F12 N9 O2 P2'
_chemical_formula_weight         959.24
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.5254(6)
_cell_length_b                   12.2152(3)
_cell_length_c                   20.8342(5)
_cell_measurement_reflns_used    9237
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.0917
_cell_measurement_theta_min      2.486
_cell_volume                     6750.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'MONTEL optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            112265
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.964
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.533(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     966
_refine_ls_number_reflns         12352
_refine_ls_number_restraints     274
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+7.9018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                11627
_reflns_number_total             12352
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om5012402_si_002.cif
_cod_data_source_block           compound_2
_cod_database_code               4085867