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_4338131
_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 Cu Fe P2 S2, C4 H8 O'
_chemical_formula_sum            'C51 H47 Cu Fe O P2 S2'
_chemical_formula_weight         921.33
_chemical_name_systematic
;
 ?
;
_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             2013-09-03
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                95.35(3)
_cell_angle_beta                 100.13(3)
_cell_angle_gamma                94.48(3)
_cell_formula_units_Z            2
_cell_length_a                   10.780(2)
_cell_length_b                   13.154(3)
_cell_length_c                   19.292(4)
_cell_measurement_reflns_used    13030
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      1.80
_cell_volume                     2668.7(10)
_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      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0368
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17611
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         1.799
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.8387
_exptl_absorpt_correction_T_min  0.6207
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       prism
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.584
_exptl_crystal_size_mid          0.348
_exptl_crystal_size_min          0.150
_platon_squeeze_details
;
;
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         9393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0524P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6194
_reflns_number_total             9393
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500151j_si_005.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 4338131--4338134.cif.'
_cod_original_cell_volume        2668.6(10)
_cod_database_code               4338131
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Sof(H49C)=Sof(H49D)=Sof(C48B)=Sof(H48A)=Sof(H48B)=1-FVAR(1)
 Sof(H49A)=Sof(H49B)=Sof(C48A)=Sof(H48C)=Sof(H48D)=FVAR(1)
 Fixed Sof: C22B(0.5) H22B(0.5) H23A(0.5) H23(0.5) H21A(0.5) H21(0.5)
 C22A(0.5) H22A(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C50(H50A,H50B), C49(H49C,H49D), C49(H49A,H49B), C48B(H48A,
 H48B), C48A(H48C,H48D)
3.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C43(H43), C14(H14), C17(H17), C34(H34), C38(H38), C16(H16),
 C32(H32), C46(H46), C31(H31), C47(H47), C33(H33), C15(H15), C35(H35), C37(H37),
  C40(H40), C13(H13), C26(H26), C29(H29), C45(H45), C20(H20), C25(H25),
 C44(H44), C19(H19), C22B(H22B), C23(H23A), C23(H23), C21(H21A), C21(H21),
 C4(H4), C28(H28), C27(H27), C5(H5), C2(H2), C3(H3), C39(H39), C10(H10), C7(H7),
  C6(H6), C8(H8), C9(H9), C22A(H22A)
;
_shelx_hkl_checksum              11349
_shelx_res_checksum              99679
_shelxl_version_number           2013-2