The first example of a two-coordinated Au^I^ atom bonded to an Fe^II^ atom and an N-heterocyclic carbene (NHC) ligand
Bechtoldt, Alexander; Lerner, Hans-Wolfram; Bolte, Michael; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S205322961500892X

data_2019943
_publ_section_title
;
 The first example of a two-coordinated Au^I^ atom bonded to an Fe^II^
 atom and an N-heterocyclic carbene (NHC) ligand
;
_journal_coeditor_code           EG3184
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961500892X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Au Fe (C5 H5) (C27 H36 N2) (C O)2], 3C6 H6'
_chemical_formula_moiety         'C34 H41 Au Fe N2 O2, 3(C6 H6)'
_chemical_formula_sum            'C52 H59 Au Fe N2 O2'
_chemical_formula_weight         996.82
_chemical_name_systematic
;[1,3-Bis(2,6-diisopropylphenyl)imidazol-2-ylidene-2\k<i>C</i>^2^]dicarbonyl-1\k<i>C</i>-(1\h^5^-cyclopentadienyl)gold(0)iron(II)(<i>Au</i>---<i>Fe</i>)
benzene trisolvate
;
_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'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 104.524(3)
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_computing_cell_refinement
;
X-Area (Stoe & Cie, 2001)
;
_computing_data_collection
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X-Area (Stoe & Cie, 2001)
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_computing_data_reduction
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X-Area (Stoe & Cie, 2001)
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_computing_molecular_graphics
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XP (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
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publcif (Westrip, 2010)
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;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
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SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.993
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_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_max         29.772
_diffrn_reflns_theta_min         2.682
_exptl_absorpt_coefficient_mu    3.484
_exptl_absorpt_correction_T_max  0.477
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
X-Area (Stoe & Cie, 2001)
;
_exptl_crystal_colour            'light yellow'
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.402
_refine_diff_density_min         -2.080
_refine_ls_extinction_coef       0.0136(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         13245
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0483P)^2^+1.1822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0877
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3184sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2337.83(16)
_cod_database_code               2019943
_shelx_estimated_absorpt_t_min   0.464
_shelx_estimated_absorpt_t_max   0.528
_shelx_hkl_checksum              82809
_shelx_res_checksum              5454
_shelxl_version_number           2014/6
_cod_database_fobs_code 2019943