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_1518165
_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         'C36 H48 Au N2  P S2, 0.5(C4 H8 O)'
_chemical_formula_sum            'C38 H38 Au N2 O0.5 P S2'
_chemical_formula_weight         822.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 129.4690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.566(2)
_cell_length_b                   8.7877(5)
_cell_length_c                   27.0810(17)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.4
_cell_volume                     7085.1(7)
_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 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            37432
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_min         1.948
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    4.346
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.47
_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            Yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0248P)^2^+7.1953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6000
_reflns_number_total             7242
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            s1.cif
_cod_data_source_block           Au[PPh3][S2]
_cod_original_cell_volume        7085.0(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C38 H38 Au N2 O0.50 P S2'
_cod_database_code               1518165
_shelx_estimated_absorpt_t_min   0.139
_shelx_estimated_absorpt_t_max   0.670
_shelxl_version_number           2013-4