Reactivity of Mononuclear and Dinuclear Gold(I) Amidinate Complexes with CS2 and CsBr3
Lane, Andrew; Barnes, Charles; Vollmer, Matthew; Walensky, Justin; Inorganics 2 (2014) 540–; doi:10.3390/inorganics2040540

data_1518166
_publ_section_title
;
 Reactivity of Mononuclear and Dinuclear Gold(I) Amidinate Complexes with
 CS2 and CsBr3
;
_journal_issue                   4
_journal_name_full               Inorganics
_journal_page_first              540
_journal_paper_doi               10.3390/inorganics2040540
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C72 H76 Au4 N8 S8'
_chemical_formula_sum            'C72 H76 Au4 N8 S8'
_chemical_formula_weight         2097.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                99.1330(10)
_cell_angle_beta                 96.0620(10)
_cell_angle_gamma                102.1610(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3937(2)
_cell_length_b                   15.4728(4)
_cell_length_c                   29.2585(8)
_cell_measurement_reflns_used    3.0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_min      72.0
_cell_volume                     3629.30(16)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            67268
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.227
_diffrn_reflns_theta_min         2.973
_diffrn_source                   'Incoatec Cu Microfocus tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    17.373
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 G\"ottingen, Germany).
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         13696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0187P)^2^+5.0208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0435
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12936
_reflns_number_total             13696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            s1.cif
_cod_data_source_block           AuCS2
_cod_database_code               1518166
_shelx_estimated_absorpt_t_min   0.064
_shelx_estimated_absorpt_t_max   0.845
_shelxl_version_number           2013-4