Synthesis, Characterization, and Luminescent Properties of Dinuclear Gold(I) Xanthate Complexes: X-ray Structure of [Au2(nBu-xanthate)2]
Ahmed A. Mohamed; Ibrahim Kani; Anna O. Ramirez; John P. Fackler; Inorganic Chemistry 43 (2004) 3833–3839; doi:10.1021/ic0349858

data_4311146
_publ_contact_author_address
;
Laboratory for Molecular Structure and Bonding
Department of Chemistry
Texas A&M University
PO Box 30012
College Station
Texas 77842-3012
USA
;
_publ_contact_author_email       fackler@mail.chem.tamu.edu
_publ_contact_author_fax         (979)845-2373
_publ_contact_author_name        'John P. Fackler Jr'
_publ_contact_author_phone       (979)845-0648
_publ_section_title
;
 Synthesis, Characterization, and Luminescent Properties of Dinuclear
 Gold(I) Xanthate Complexes: X-ray Structure of [Au2(nBu-xanthate)2]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3833
_journal_page_last               3839
_journal_paper_doi               10.1021/ic0349858
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C10 H18 Au2 O2 S4'
_chemical_formula_sum            'C10 H18 Au2 O2 S4'
_chemical_formula_weight         692.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.254(14)
_cell_length_b                   7.287(3)
_cell_length_c                   6.054(2)
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.19
_cell_volume                     1643.5(11)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Bruker SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0955
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            8171
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    18.332
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.773
_refine_diff_density_min         -5.097
_refine_diff_density_rms         0.575
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       0.0031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2792
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1095P)^2^+10.8363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1869
_reflns_number_gt                2178
_reflns_number_total             2792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0349858si20030820_122253.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
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_cod_original_cell_volume        1643.4(11)
_cod_database_code               4311146