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_4334385
_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            'C16 H26 Au Br N4'
_chemical_formula_weight         551.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 103.553(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.3478(8)
_cell_length_b                   18.1962(13)
_cell_length_c                   18.3462(13)
_cell_measurement_reflns_used    7255
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.62
_cell_measurement_theta_min      2.23
_cell_volume                     3682.8(5)
_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 0.998
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22163
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    10.162
_exptl_absorpt_correction_T_max  0.4616
_exptl_absorpt_correction_T_min  0.3659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_description       prism
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.407
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         4483
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0141P)^2^+12.1174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0389
_refine_ls_wR_factor_ref         0.0393
_reflns_number_gt                4295
_reflns_number_total             4483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400184p_si_002_5.cif
_cod_data_source_block           vch3061syo
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4334385