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_4338133
_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         'C47 H39 Au Fe P2 S2, 0.5(C4 H8 O)'
_chemical_formula_sum            'C49 H43 Au Fe O0.5 P2 S2'
_chemical_formula_weight         1018.71
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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                97.82(3)
_cell_angle_beta                 95.82(3)
_cell_angle_gamma                113.23(3)
_cell_formula_units_Z            2
_cell_length_a                   12.348(3)
_cell_length_b                   13.089(3)
_cell_length_c                   15.366(3)
_cell_measurement_reflns_used    22677
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.08
_cell_volume                     2227.9(11)
_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      173(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22187
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         1.357
_diffrn_source                   'Mo LFF Sealed Tube'
_exptl_absorpt_coefficient_mu    3.814
_exptl_absorpt_correction_T_max  0.7271
_exptl_absorpt_correction_T_min  0.4930
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.102
_refine_diff_density_max         1.910
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0598P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.1051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6572
_reflns_number_total             7951
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500151j_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4338131--4338134.cif.'
_cod_original_cell_volume        2227.9(9)
_cod_original_formula_sum        'C49 H43 Au Fe O0.50 P2 S2'
_cod_database_code               4338133
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: C49(0.5) H49A(0.5) H49B(0.5) C51(0.5) H51A(0.5) H51B(0.5) C48(0.5)
 H48A(0.5) H48B(0.5) O1(0.5) C50(0.5) H50A(0.5) H50B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C51(H51A,H51B), C48(H48A,H48B), C50(H50A,H50B)
3.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C13(H13), C19(H19), C41(H41), C14(H14), C43(H43), C20(H20),
 C23(H23), C47(H47), C25(H25), C27(H27), C31(H31), C33(H33), C29(H29), C39(H39),
  C38(H38), C40(H40), C26(H26), C34(H34), C15(H15), C32(H32), C44(H44),
 C28(H28), C37(H37), C16(H16), C46(H46), C17(H17), C2(H2), C3(H3), C4(H4),
 C7(H7), C5(H5), C8(H8), C10(H10), C9(H9), C6(H6), C22(H22), C21(H21), C45(H45)
;
_shelx_hkl_checksum              96389
_shelx_res_checksum              38799
_shelxl_version_number           2013-2