Molecular and Electronic Structure of Square-Planar Gold Complexes Containing Two 1,2-Di(4-tert-butylphenyl)ethylene-1,2-dithiolato Ligands: [Au(2L)2]1+/0/1-/2-. A Combined Experimental and Computational Study
Swarnalatha Kokatam; Kallol Ray; Joseph Pap; Eckhard Bill; William E. Geiger; Robert J. LeSuer; Philip H. Rieger; Thomas Weyhermüller; Frank Neese; Karl Wieghardt; Inorganic Chemistry 46 (2007) 1100–1111; doi:10.1021/ic061181u

data_4306907
_publ_section_title
;
Molecular and Electronic Structure of Square-Planar Gold Complexes
Containing Two 1,2-Di(4-tert-butylphenyl)ethylene-1,2-dithiolato Ligands:
[Au(2L)2]1+/0/1-/2-. A Combined Experimental and Computational Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1100
_journal_page_last               1111
_journal_paper_doi               10.1021/ic061181u
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '[C16 H36 N]+, [C44 H52 Au S4]-, 2.25 CH2Cl2'
_chemical_formula_sum            'C62.25 H92.5 Au Cl4.5 N S4'
_chemical_formula_weight         1339.60
_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                69.394(5)
_cell_angle_beta                 89.774(5)
_cell_angle_gamma                65.875(5)
_cell_formula_units_Z            4
_cell_length_a                   17.7270(4)
_cell_length_b                   17.8283(4)
_cell_length_c                   24.6899(6)
_cell_measurement_temperature    100(2)
_cell_volume                     6575.9(5)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'1738 images at 0.5 deg. stepwise rotation in omega and phi, 40 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 KV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            181310
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    2.584
_exptl_absorpt_correction_T_max  0.7083
_exptl_absorpt_correction_T_min  0.5515
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             2770
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.176
_refine_diff_density_min         -2.690
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1405
_refine_ls_number_reflns         57536
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+9.5424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                50115
_reflns_number_total             57536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061181usi20060628_085117_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Gaussian' changed to
'gaussian' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6575.9(3)
_cod_original_formula_sum        'C62.25 H92.50 Au Cl4.50 N S4'
_cod_database_code               4306907