Dinuclear Coinage-Metal Complexes of Bis(NHC) Ligands: Structural Features and Dynamic Behavior of a Cu‒Cu Complex
Gierz, Verena; Seyboldt, Alexander; Maichle-Mössmer, Cäcilia; Törnroos, Karl W.; Speidel, Michael T.; Speiser, Bernd; Eichele, Klaus; Kunz, Doris; Organometallics 31 (2012) 7893–; doi:10.1021/om300544g

data_4079172
_publ_section_title
;
 Dinuclear Coinage-Metal Complexes of Bis(NHC) Ligands: Structural
 Features and Dynamic Behavior of a Cu--Cu Complex
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              7893
_journal_paper_doi               10.1021/om300544g
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C44 H36 Ag2 N8, 2(F6 P)'
_chemical_formula_sum            'C44 H36 Ag2 F12 N8 P2'
_chemical_formula_weight         1182.49
_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                78.5710(10)
_cell_angle_beta                 75.5080(10)
_cell_angle_gamma                74.2010(10)
_cell_formula_units_Z            1
_cell_length_a                   9.0654(5)
_cell_length_b                   9.1113(5)
_cell_length_c                   13.9447(8)
_cell_measurement_reflns_used    9257
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.39
_cell_volume                     1062.52(10)
_computing_cell_refinement       SAINT
_computing_data_collection       COSMO
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'APEX 2'
_diffrn_measurement_method       'omega / phi 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  0.0133
_diffrn_reflns_av_sigmaI/netI    0.0076
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30900
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.7985
_exptl_absorpt_correction_T_min  0.7360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS version 2008/1, G.M Sheldrick, University of 
G\"ttingen, Germany, 2008.
;
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.820
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                5156
_reflns_number_total             5282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300544g_si_001.cif
_cod_data_source_block           compound2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4079172