High-coordinate gold(i) complexes with dithiocarboxylate ligands.
Kaub, Christoph; Augenstein, Timo; Bauer, Thomas O.; Rothe, Elisa; Esmezjan, Lars; Schünemann, Volker; Roesky, Peter W.; Inorganic chemistry 53 (2014) 4491–4499; doi:10.1021/ic500151j

data_4338134
_publ_section_title
;
 High-coordinate gold(i) complexes with dithiocarboxylate ligands.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4491
_journal_page_last               4499
_journal_paper_doi               10.1021/ic500151j
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C61 H53 Au2 Fe P4 S2, Cl'
_chemical_formula_sum            'C61 H53 Au2 Cl Fe P4 S2'
_chemical_formula_weight         1459.26
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2013-09-02
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.9479(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6660(3)
_cell_length_b                   22.0215(4)
_cell_length_c                   23.4212(5)
_cell_measurement_reflns_used    28753
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      1.27
_cell_volume                     5984.6(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32828
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.638
_diffrn_reflns_theta_min         1.272
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    5.388
_exptl_absorpt_correction_T_max  0.7482
_exptl_absorpt_correction_T_min  0.4004
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       prism
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.056
_platon_squeeze_details
;
;
_refine_diff_density_max         0.874
_refine_diff_density_min         -1.487
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         11255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0383P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8720
_reflns_number_total             11255
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500151j_si_003.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4338131--4338134.cif.'
_cod_database_code               4338134
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: H59A(0.5) H59(0.5) C61B(0.5) H61B(0.5) C60B(0.5) H60B(0.5)
 C61A(0.5) H61A(0.5) C60A(0.5) H60A(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C37(H37A,H37B)
3.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C49(H49), C45(H45), C26(H26), C47(H47), C42(H42), C28(H28),
 C27(H27), C30(H30), C33(H33), C32(H32), C29(H29), C43(H43), C40(H40), C46(H46),
  C39(H39), C48(H48), C41(H41), C35(H35), C8(H8), C9(H9), C4(H4), C10(H10),
 C7(H7), C6(H6), C3(H3), C2(H2), C5(H5), C34(H34), C18(H18), C14(H14), C15(H15),
  C55(H55), C53(H53), C51(H51), C54(H54), C52(H52), C57(H57), C20(H20),
 C24(H24), C23(H23), C21(H21), C22(H22), C17(H17), C16(H16), C59(H59A),
 C59(H59), C58(H58), C61B(H61B), C60B(H60B), C61A(H61A), C60A(H60A)
;
_shelx_hkl_checksum              79249
_shelx_res_checksum              79462
_shelxl_version_number           2013-2