#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/73/7117372.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7117372
loop_
_publ_author_name
'Lara Hettmanczyk'
'Sinja Manck'
'Carolin Hoyer'
'Stephan Hohloch'
'Biprajit Sarkar'
_publ_section_title
;
 Heterobimetallic complexes with redox-active mesoionic carbenes as
 metalloligands: electrochemical properties, electronic structures and
 catalysis
;
_journal_name_full               Chem.Commun.
_journal_page_first              10949
_journal_paper_doi               10.1039/C5cc01578B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C22 H23 Au Cl Fe N3'
_chemical_formula_weight         617.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-02 deposited with the CCDC.
2015-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.546(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.435(5)
_cell_length_b                   7.515(5)
_cell_length_c                   11.492(5)
_cell_measurement_reflns_used    3163
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.51
_cell_volume                     2106.2(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20214
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    7.785
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.862
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0141P)²+3.7607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0566
_reflns_number_gt                3163
_reflns_number_total             4298
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5cc01578b2.cif
_cod_data_source_block           lh2_127
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7117372
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.245046(7) -0.74965(3) 0.557862(14) 0.01418(6) Uani 1 1 d . . .
Fe1 Fe 0.09802(3) -0.54722(9) 0.39184(6) 0.01415(15) Uani 1 1 d . . .
Cl1 Cl 0.23123(5) -1.02719(15) 0.63242(10) 0.0245(3) Uani 1 1 d . . .
C9 C 0.13252(18) -0.4666(6) 0.5496(4) 0.0161(10) Uani 1 1 d . . .
H9 H 0.1501 -0.5388 0.6060 0.019 Uiso 1 1 calc R . .
N1 N 0.24643(15) -0.2624(5) 0.3865(3) 0.0141(8) Uani 1 1 d . . .
C16 C 0.3873(2) -0.4486(8) 0.5786(4) 0.0273(12) Uani 1 1 d . . .
C17 C 0.4374(2) -0.5296(8) 0.6097(4) 0.0334(14) Uani 1 1 d . . .
H17 H 0.4582 -0.4870 0.6743 0.040 Uiso 1 1 calc R . .
N5 N 0.30389(15) -0.4476(5) 0.4529(3) 0.0163(9) Uani 1 1 d . . .
N3 N 0.29992(16) -0.2949(5) 0.3930(3) 0.0148(9) Uani 1 1 d . . .
C23 C 0.3440(2) -0.7249(8) 0.3096(6) 0.0490(18) Uani 1 1 d . . .
H23A H 0.3634 -0.8203 0.2749 0.073 Uiso 1 1 calc R . .
H23B H 0.3386 -0.6296 0.2544 0.073 Uiso 1 1 calc R . .
H23C H 0.3090 -0.7673 0.3315 0.073 Uiso 1 1 calc R . .
C5 C 0.15803(18) -0.3781(6) 0.4560(4) 0.0125(10) Uani 1 1 d . . .
C7 C 0.0655(2) -0.3106(6) 0.4422(4) 0.0180(11) Uani 1 1 d . . .
H7 H 0.0317 -0.2629 0.4168 0.022 Uiso 1 1 calc R . .
C13 C 0.0513(2) -0.7701(7) 0.3648(5) 0.0288(13) Uani 1 1 d . . .
H13 H 0.0236 -0.8094 0.4106 0.035 Uiso 1 1 calc R . .
C33 C 0.2276(2) -0.1059(6) 0.3210(4) 0.0184(11) Uani 1 1 d . . .
H33A H 0.2583 -0.0307 0.3075 0.028 Uiso 1 1 calc R . .
H33B H 0.2018 -0.0416 0.3648 0.028 Uiso 1 1 calc R . .
H33C H 0.2101 -0.1422 0.2477 0.028 Uiso 1 1 calc R . .
C8 C 0.07566(19) -0.4244(6) 0.5409(4) 0.0180(11) Uani 1 1 d . . .
H8 H 0.0496 -0.4639 0.5907 0.022 Uiso 1 1 calc R . .
C20 C 0.3767(2) -0.6584(7) 0.4162(5) 0.0270(12) Uani 1 1 d . . .
C3 C 0.21672(18) -0.3878(6) 0.4410(4) 0.0114(10) Uani 1 1 d . . .
C15 C 0.35745(18) -0.5196(6) 0.4823(4) 0.0177(11) Uani 1 1 d . . .
C22 C 0.5114(2) -0.7584(8) 0.5875(6) 0.060(2) Uani 1 1 d . . .
H22A H 0.5269 -0.6984 0.6556 0.091 Uiso 1 1 calc R . .
H22B H 0.5363 -0.7504 0.5263 0.091 Uiso 1 1 calc R . .
H22C H 0.5053 -0.8812 0.6056 0.091 Uiso 1 1 calc R . .
C1 C 0.25452(18) -0.5125(6) 0.4843(4) 0.0138(10) Uani 1 1 d . . .
C12 C 0.1077(2) -0.8166(6) 0.3807(5) 0.0227(12) Uani 1 1 d . . .
H12 H 0.1235 -0.8911 0.4380 0.027 Uiso 1 1 calc R . .
C18 C 0.4572(2) -0.6712(8) 0.5478(5) 0.0355(15) Uani 1 1 d . . .
C21 C 0.3663(2) -0.2934(9) 0.6447(5) 0.0484(19) Uani 1 1 d . . .
H21A H 0.3921 -0.2638 0.7080 0.073 Uiso 1 1 calc R . .
H21B H 0.3317 -0.3240 0.6749 0.073 Uiso 1 1 calc R . .
H21C H 0.3614 -0.1930 0.5935 0.073 Uiso 1 1 calc R . .
C11 C 0.1353(2) -0.7275(6) 0.2921(4) 0.0217(11) Uani 1 1 d . . .
H11 H 0.1727 -0.7331 0.2816 0.026 Uiso 1 1 calc R . .
C6 C 0.11603(19) -0.2830(6) 0.3896(4) 0.0175(11) Uani 1 1 d . . .
H6 H 0.1209 -0.2150 0.3234 0.021 Uiso 1 1 calc R . .
C10 C 0.0962(2) -0.6289(7) 0.2228(4) 0.0267(13) Uani 1 1 d . . .
H10 H 0.1034 -0.5592 0.1587 0.032 Uiso 1 1 calc R . .
C19 C 0.4265(2) -0.7322(7) 0.4510(6) 0.0384(15) Uani 1 1 d . . .
H19 H 0.4400 -0.8257 0.4081 0.046 Uiso 1 1 calc R . .
C14 C 0.0442(2) -0.6548(8) 0.2683(5) 0.0314(14) Uani 1 1 d . . .
H14 H 0.0113 -0.6046 0.2396 0.038 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Au1 Cl1 176.56(13) . .
C11 Fe1 C6 122.69(19) . .
C11 Fe1 C10 40.78(19) . .
C6 Fe1 C10 105.9(2) . .
C11 Fe1 C13 68.40(19) . .
C6 Fe1 C13 156.8(2) . .
C10 Fe1 C13 68.2(2) . .
C11 Fe1 C14 68.6(2) . .
C6 Fe1 C14 120.5(2) . .
C10 Fe1 C14 40.7(2) . .
C13 Fe1 C14 40.4(2) . .
C11 Fe1 C12 40.93(18) . .
C6 Fe1 C12 160.13(19) . .
C10 Fe1 C12 68.7(2) . .
C13 Fe1 C12 40.77(19) . .
C14 Fe1 C12 68.6(2) . .
C11 Fe1 C9 121.7(2) . .
C6 Fe1 C9 69.16(19) . .
C10 Fe1 C9 156.91(19) . .
C13 Fe1 C9 125.1(2) . .
C14 Fe1 C9 161.3(2) . .
C12 Fe1 C9 107.9(2) . .
C11 Fe1 C5 106.40(18) . .
C6 Fe1 C5 41.10(17) . .
C10 Fe1 C5 120.33(19) . .
C13 Fe1 C5 161.5(2) . .
C14 Fe1 C5 156.1(2) . .
C12 Fe1 C5 123.79(19) . .
C9 Fe1 C5 41.24(16) . .
C11 Fe1 C7 159.55(19) . .
C6 Fe1 C7 40.83(18) . .
C10 Fe1 C7 123.1(2) . .
C13 Fe1 C7 122.2(2) . .
C14 Fe1 C7 107.2(2) . .
C12 Fe1 C7 158.02(19) . .
C9 Fe1 C7 68.74(19) . .
C5 Fe1 C7 68.89(19) . .
C11 Fe1 C8 157.8(2) . .
C6 Fe1 C8 68.92(19) . .
C10 Fe1 C8 160.4(2) . .
C13 Fe1 C8 108.7(2) . .
C14 Fe1 C8 124.5(2) . .
C12 Fe1 C8 122.43(19) . .
C9 Fe1 C8 40.67(17) . .
C5 Fe1 C8 68.95(18) . .
C7 Fe1 C8 40.88(18) . .
C8 C9 C5 108.1(4) . .
C8 C9 Fe1 69.9(3) . .
C5 C9 Fe1 69.4(2) . .
N3 N1 C3 113.4(4) . .
N3 N1 C33 117.2(3) . .
C3 N1 C33 129.4(4) . .
C17 C16 C15 116.4(5) . .
C17 C16 C21 122.2(5) . .
C15 C16 C21 121.4(5) . .
C18 C17 C16 122.2(5) . .
N3 N5 C1 113.8(4) . .
N3 N5 C15 118.7(4) . .
C1 N5 C15 127.5(4) . .
N1 N3 N5 103.1(3) . .
C6 C5 C9 107.4(4) . .
C6 C5 C3 129.8(4) . .
C9 C5 C3 122.7(4) . .
C6 C5 Fe1 69.1(3) . .
C9 C5 Fe1 69.4(2) . .
C3 C5 Fe1 128.0(3) . .
C6 C7 C8 108.2(4) . .
C6 C7 Fe1 69.2(3) . .
C8 C7 Fe1 69.7(3) . .
C14 C13 C12 108.8(5) . .
C14 C13 Fe1 69.8(3) . .
C12 C13 Fe1 69.7(3) . .
C9 C8 C7 108.0(4) . .
C9 C8 Fe1 69.4(3) . .
C7 C8 Fe1 69.4(3) . .
C19 C20 C15 117.9(5) . .
C19 C20 C23 121.2(5) . .
C15 C20 C23 120.9(5) . .
N1 C3 C1 105.7(4) . .
N1 C3 C5 125.1(4) . .
C1 C3 C5 129.1(4) . .
C20 C15 C16 122.9(5) . .
C20 C15 N5 119.3(4) . .
C16 C15 N5 117.8(4) . .
N5 C1 C3 104.1(4) . .
N5 C1 Au1 123.9(3) . .
C3 C1 Au1 131.7(3) . .
C13 C12 C11 106.9(5) . .
C13 C12 Fe1 69.5(3) . .
C11 C12 Fe1 68.9(3) . .
C19 C18 C17 118.7(5) . .
C19 C18 C22 121.1(6) . .
C17 C18 C22 120.2(6) . .
C10 C11 C12 108.4(4) . .
C10 C11 Fe1 69.9(3) . .
C12 C11 Fe1 70.2(3) . .
C7 C6 C5 108.2(4) . .
C7 C6 Fe1 70.0(3) . .
C5 C6 Fe1 69.8(2) . .
C11 C10 C14 108.1(5) . .
C11 C10 Fe1 69.3(3) . .
C14 C10 Fe1 69.9(3) . .
C20 C19 C18 121.8(6) . .
C13 C14 C10 107.8(5) . .
C13 C14 Fe1 69.8(3) . .
C10 C14 Fe1 69.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 1.992(5) .
Au1 Cl1 2.2878(17) .
Fe1 C11 2.026(5) .
Fe1 C6 2.034(4) .
Fe1 C10 2.035(5) .
Fe1 C13 2.041(5) .
Fe1 C14 2.042(5) .
Fe1 C12 2.043(5) .
Fe1 C9 2.043(4) .
Fe1 C5 2.043(4) .
Fe1 C7 2.046(5) .
Fe1 C8 2.050(4) .
C9 C8 1.422(6) .
C9 C5 1.439(6) .
N1 N3 1.327(5) .
N1 C3 1.365(5) .
N1 C33 1.455(5) .
C16 C17 1.393(7) .
C16 C15 1.394(6) .
C16 C21 1.500(7) .
C17 C18 1.384(8) .
N5 N3 1.339(5) .
N5 C1 1.370(5) .
N5 C15 1.437(6) .
C23 C20 1.507(8) .
C5 C6 1.431(6) .
C5 C3 1.457(6) .
C7 C6 1.423(6) .
C7 C8 1.430(6) .
C13 C14 1.410(8) .
C13 C12 1.422(7) .
C20 C19 1.375(7) .
C20 C15 1.389(7) .
C3 C1 1.387(6) .
C22 C18 1.523(8) .
C12 C11 1.423(7) .
C18 C19 1.380(8) .
C11 C10 1.415(7) .
C10 C14 1.417(7) .
