Mono- and Dinuclear Ag(I), Au(I), and Au(III) Metallamacrocycles Containing N-Heterocyclic Dicarbene Ligands
Juan Gil-Rubio; Verónica Cámara; Delia Bautista; José Vicente; Inorganic Chemistry 52 (2013) 4071–4083; doi:10.1021/ic400184p

data_4334381
_publ_section_title
;
 Mono- and Dinuclear Ag(I), Au(I), and Au(III) Metallamacrocycles
 Containing N-Heterocyclic Dicarbene Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4071
_journal_page_last               4083
_journal_paper_doi               10.1021/ic400184p
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C22 H32 Ag2 F12 N8 P2'
_chemical_formula_weight         914.24
_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                109.681(2)
_cell_angle_beta                 92.116(2)
_cell_angle_gamma                98.078(2)
_cell_formula_units_Z            1
_cell_length_a                   6.6920(7)
_cell_length_b                   10.8533(11)
_cell_length_c                   11.2870(12)
_cell_measurement_reflns_used    4403
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.55
_cell_measurement_theta_min      2.26
_cell_volume                     761.10(14)
_computing_cell_refinement       'Bruker SAINT'
_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      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w-scan
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8957
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  0.9156
_exptl_absorpt_correction_T_min  0.7606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.682
_refine_diff_density_min         -1.822
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3567
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.266
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0299P)^2^+5.4380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                3452
_reflns_number_total             3567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400184p_si_002_1.cif
_cod_data_source_block           vch176s
_cod_database_code               4334381