Gold Complexes of an Alicyclic Indazole-Derived N-Heterocyclic Carbene: Syntheses, Characterizations, and Ligand Disproportionation
Sivaram, Haresh; Jothibasu, Ramasamy; Huynh, Han Vinh; Organometallics 31 (2012) 1195–; doi:10.1021/om201268m

data_4068232
_publ_section_title
;
 Gold Complexes of an Alicyclic Indazole-Derived N-Heterocyclic Carbene:
 Syntheses, Characterizations, and Ligand Disproportionation
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              1195
_journal_paper_doi               10.1021/om201268m
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C22 H24 Au2 I2 N4'
_chemical_formula_weight         992.19
_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                 90.124(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.760(2)
_cell_length_b                   9.169(2)
_cell_length_c                   30.461(8)
_cell_measurement_reflns_used    2735
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      21.59
_cell_measurement_theta_min      2.32
_cell_volume                     2446.6(10)
_computing_cell_refinement       'Bruker SMART'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            17042
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.67
_exptl_absorpt_coefficient_mu    14.519
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.2172
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Thin_Plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.673
_refine_diff_density_min         -2.100
_refine_diff_density_rms         0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5611
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0627
_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^)+(0.0626P)^2^+2.8532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                4280
_reflns_number_total             5611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201268m_si_001.cif
_cod_data_source_block           '[Au(Indy)2][AuI2](3")'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2446.7(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4068232