Dinuclear Alkynyl Gold(I) Complexes Containing Bridging N-Heterocyclic Dicarbene Ligands: New Synthetic Routes and Luminescence
Gil-Rubio, Juan; Cámara, Verónica; Bautista, Delia; Vicente, José; Organometallics 31 (2012) 5414–; doi:10.1021/om300431r

data_4078815
_publ_section_title
;
 Dinuclear Alkynyl Gold(I) Complexes Containing Bridging N-Heterocyclic
 Dicarbene Ligands: New Synthetic Routes and Luminescence
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              5414
_journal_paper_doi               10.1021/om300431r
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C17 H36 Au2 Cl2 N4'
_chemical_formula_weight         761.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.891(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   20.9777(16)
_cell_length_b                   10.5329(8)
_cell_length_c                   31.728(2)
_cell_measurement_reflns_used    8747
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.60
_cell_measurement_theta_min      2.24
_cell_volume                     7006.7(9)
_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 0.941
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            85602
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    12.785
_exptl_absorpt_correction_T_max  0.4681
_exptl_absorpt_correction_T_min  0.3258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4296
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.703
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    'NH with DFIX, rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         17095
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+17.1135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0546
_reflns_number_gt                15547
_reflns_number_total             17095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300431r_si_002.cif
_cod_data_source_block           vch118s
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               4078815