#------------------------------------------------------------------------------
#$Date: 2017-12-10 06:34:49 +0200 (Sun, 10 Dec 2017) $
#$Revision: 204134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/36/7043672.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_7043672
loop_
_publ_author_name
'Skoch, Karel'
'Cisarova, Ivana'
'Schulz, Jiri'
'Siemeling, Ulrich'
'Stepnicka, Petr'
_publ_section_title
;
 Synthesis and characterization of
 1'-(diphenylphosphino)-1-isocyanoferrocene, an organometallic ligand
 combining two different soft donor moieties, and its Group 11 metal
 complexes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02336G
_journal_year                    2017
_chemical_formula_moiety         'C23 H18 Au2 Cl2 Fe N P'
_chemical_formula_sum            'C23 H18 Au2 Cl2 Fe N P'
_chemical_formula_weight         860.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-06-26 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.1790(10)
_cell_angle_beta                 100.1580(10)
_cell_angle_gamma                107.2160(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7090(2)
_cell_length_b                   10.0529(3)
_cell_length_c                   15.6084(4)
_cell_measurement_reflns_used    8094
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.44
_cell_volume                     1135.34(5)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2014.11.0.1'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15177
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    13.838
_exptl_absorpt_correction_T_max  0.545
_exptl_absorpt_correction_T_min  0.089
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0214
_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)+(0.0178P)²+0.6490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0448
_reflns_number_gt                4531
_reflns_number_total             5212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02336g2.cif
_cod_data_source_block           ks388
_cod_database_code               7043672
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
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
Au1 Au 0.915798(19) 0.671903(15) 0.694829(8) 0.01922(4) Uani 1 1 d .
Au2 Au 0.08504(2) 0.009158(16) 0.293210(9) 0.02617(5) Uani 1 1 d .
Fe Fe 0.45588(7) 0.30918(5) 0.63329(3) 0.01831(11) Uani 1 1 d .
P P 0.69465(13) 0.59019(10) 0.77283(6) 0.01780(19) Uani 1 1 d .
Cl1 Cl 1.12035(13) 0.74362(11) 0.60221(6) 0.0278(2) Uani 1 1 d .
Cl2 Cl -0.11670(15) -0.07577(11) 0.16780(6) 0.0330(2) Uani 1 1 d .
N N 0.3452(5) 0.1122(3) 0.4694(2) 0.0302(8) Uani 1 1 d .
C1 C 0.4597(6) 0.1557(4) 0.5508(2) 0.0253(9) Uani 1 1 d .
C2 C 0.4195(6) 0.0995(4) 0.6307(3) 0.0291(9) Uani 1 1 d .
H2 H 0.3112 0.0293 0.6391 0.035 Uiso 1 1 calc R
C3 C 0.5741(6) 0.1694(4) 0.6955(3) 0.0292(9) Uani 1 1 d .
H3 H 0.5880 0.1537 0.7560 0.035 Uiso 1 1 calc R
C4 C 0.7043(6) 0.2666(4) 0.6552(2) 0.0269(9) Uani 1 1 d .
H4 H 0.8199 0.3270 0.6841 0.032 Uiso 1 1 calc R
C5 C 0.6335(6) 0.2588(4) 0.5644(2) 0.0262(9) Uani 1 1 d .
H5 H 0.6914 0.3122 0.5214 0.031 Uiso 1 1 calc R
C6 C 0.4886(5) 0.4893(4) 0.7017(2) 0.0185(7) Uani 1 1 d .
C7 C 0.4493(5) 0.5081(4) 0.6101(2) 0.0199(8) Uani 1 1 d .
H7 H 0.5267 0.5733 0.5785 0.024 Uiso 1 1 calc R
C8 C 0.2743(5) 0.4122(4) 0.5747(2) 0.0247(8) Uani 1 1 d .
H8 H 0.2144 0.4022 0.5154 0.030 Uiso 1 1 calc R
C9 C 0.2046(5) 0.3342(4) 0.6431(3) 0.0279(9) Uani 1 1 d .
H9 H 0.0900 0.2625 0.6374 0.034 Uiso 1 1 calc R
C10 C 0.3353(5) 0.3814(4) 0.7219(2) 0.0222(8) Uani 1 1 d .
H10 H 0.3228 0.3473 0.7779 0.027 Uiso 1 1 calc R
C11 C 0.2504(6) 0.0730(4) 0.4033(3) 0.0275(9) Uani 1 1 d .
C12 C 0.7447(5) 0.4798(4) 0.8602(2) 0.0212(8) Uani 1 1 d .
C13 C 0.8946(5) 0.4293(4) 0.8648(2) 0.0236(8) Uani 1 1 d .
H13 H 0.9762 0.4569 0.8247 0.028 Uiso 1 1 calc R
C14 C 0.9256(6) 0.3385(4) 0.9281(2) 0.0286(9) Uani 1 1 d .
H14 H 1.0278 0.3031 0.9310 0.034 Uiso 1 1 calc R
C15 C 0.8073(6) 0.2994(4) 0.9872(2) 0.0298(9) Uani 1 1 d .
H15 H 0.8290 0.2377 1.0309 0.036 Uiso 1 1 calc R
C16 C 0.6575(6) 0.3501(4) 0.9827(2) 0.0277(9) Uani 1 1 d .
H16 H 0.5766 0.3228 1.0232 0.033 Uiso 1 1 calc R
C17 C 0.6255(5) 0.4399(4) 0.9197(2) 0.0255(9) Uani 1 1 d .
H17 H 0.5227 0.4746 0.9167 0.031 Uiso 1 1 calc R
C18 C 0.6280(5) 0.7257(4) 0.8233(2) 0.0175(7) Uani 1 1 d .
C19 C 0.7456(5) 0.8081(4) 0.8938(2) 0.0256(9) Uani 1 1 d .
H19 H 0.8570 0.7890 0.9182 0.031 Uiso 1 1 calc R
C20 C 0.7020(6) 0.9189(4) 0.9292(2) 0.0299(9) Uani 1 1 d .
H20 H 0.7830 0.9751 0.9776 0.036 Uiso 1 1 calc R
C21 C 0.5399(6) 0.9463(4) 0.8932(2) 0.0250(9) Uani 1 1 d .
H21 H 0.5096 1.0218 0.9170 0.030 Uiso 1 1 calc R
C22 C 0.4225(6) 0.8649(4) 0.8234(2) 0.0287(9) Uani 1 1 d .
H22 H 0.3112 0.8843 0.7992 0.034 Uiso 1 1 calc R
C23 C 0.4656(5) 0.7543(4) 0.7881(2) 0.0229(8) Uani 1 1 d .
H23 H 0.3838 0.6982 0.7398 0.027 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'
P P 0.1023 0.0942 '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_3
P Au1 Cl1 173.94(3) .
P Au1 Au2 95.88(2) 2_666
Cl1 Au1 Au2 86.12(3) 2_666
C11 Au2 Cl2 176.92(12) .
C11 Au2 Au1 79.73(11) 2_666
Cl2 Au2 Au1 102.32(3) 2_666
C1 Fe C6 168.04(16) .
C1 Fe C10 150.27(17) .
C6 Fe C10 41.25(15) .
C1 Fe C2 40.84(15) .
C6 Fe C2 149.44(15) .
C10 Fe C2 115.27(16) .
C1 Fe C7 130.19(14) .
C6 Fe C7 41.20(13) .
C10 Fe C7 68.85(15) .
C2 Fe C7 166.96(15) .
C1 Fe C3 67.62(15) .
C6 Fe C3 116.86(15) .
C10 Fe C3 106.23(15) .
C2 Fe C3 40.59(16) .
C7 Fe C3 152.11(16) .
C1 Fe C5 40.56(16) .
C6 Fe C5 128.99(16) .
C10 Fe C5 166.53(16) .
C2 Fe C5 69.19(16) .
C7 Fe C5 109.84(15) .
C3 Fe C5 68.29(16) .
C1 Fe C4 67.46(15) .
C6 Fe C4 108.16(15) .
C10 Fe C4 127.68(15) .
C2 Fe C4 68.42(17) .
C7 Fe C4 119.86(16) .
C3 Fe C4 40.34(16) .
C5 Fe C4 40.41(15) .
C1 Fe C9 118.32(16) .
C6 Fe C9 68.83(15) .
C10 Fe C9 40.70(15) .
C2 Fe C9 106.41(17) .
C7 Fe C9 68.06(16) .
C3 Fe C9 126.99(17) .
C5 Fe C9 152.32(16) .
C4 Fe C9 165.26(16) .
C1 Fe C8 109.96(15) .
C6 Fe C8 68.66(14) .
C10 Fe C8 68.21(15) .
C2 Fe C8 128.02(16) .
C7 Fe C8 40.37(15) .
C3 Fe C8 165.23(17) .
C5 Fe C8 120.10(15) .
C4 Fe C8 153.65(16) .
C9 Fe C8 40.09(15) .
C6 P C18 104.75(16) .
C6 P C12 106.94(17) .
C18 P C12 105.71(16) .
C6 P Au1 108.99(12) .
C18 P Au1 113.65(12) .
C12 P Au1 116.03(13) .
C11 N C1 178.2(4) .
N C1 C5 124.7(4) .
N C1 C2 124.7(4) .
C5 C1 C2 110.7(3) .
N C1 Fe 126.7(3) .
C5 C1 Fe 71.1(2) .
C2 C1 Fe 70.6(2) .
C1 C2 C3 105.9(4) .
C1 C2 Fe 68.6(2) .
C3 C2 Fe 70.0(2) .
C1 C2 H2 127.1 .
C3 C2 H2 127.1 .
Fe C2 H2 125.9 .
C4 C3 C2 108.7(3) .
C4 C3 Fe 70.0(2) .
C2 C3 Fe 69.4(2) .
C4 C3 H3 125.6 .
C2 C3 H3 125.6 .
Fe C3 H3 126.5 .
C3 C4 C5 108.7(4) .
C3 C4 Fe 69.6(2) .
C5 C4 Fe 69.7(2) .
C3 C4 H4 125.7 .
C5 C4 H4 125.7 .
Fe C4 H4 126.6 .
C1 C5 C4 106.1(3) .
C1 C5 Fe 68.3(2) .
C4 C5 Fe 69.9(2) .
C1 C5 H5 127.0 .
C4 C5 H5 127.0 .
Fe C5 H5 126.4 .
C10 C6 C7 107.4(3) .
C10 C6 P 129.2(3) .
C7 C6 P 123.4(3) .
C10 C6 Fe 69.8(2) .
C7 C6 Fe 70.2(2) .
P C6 Fe 126.14(19) .
C8 C7 C6 108.1(3) .
C8 C7 Fe 70.6(2) .
C6 C7 Fe 68.6(2) .
C8 C7 H7 126.0 .
C6 C7 H7 126.0 .
Fe C7 H7 126.4 .
C9 C8 C7 108.2(3) .
C9 C8 Fe 69.5(2) .
C7 C8 Fe 69.0(2) .
C9 C8 H8 125.9 .
C7 C8 H8 125.9 .
Fe C8 H8 127.2 .
C8 C9 C10 108.4(3) .
C8 C9 Fe 70.4(2) .
C10 C9 Fe 68.9(2) .
C8 C9 H9 125.8 .
C10 C9 H9 125.8 .
Fe C9 H9 126.5 .
C9 C10 C6 107.9(3) .
C9 C10 Fe 70.4(2) .
C6 C10 Fe 68.96(19) .
C9 C10 H10 126.1 .
C6 C10 H10 126.1 .
Fe C10 H10 126.1 .
N C11 Au2 178.2(4) .
C13 C12 C17 120.0(3) .
C13 C12 P 120.1(3) .
C17 C12 P 119.7(3) .
C14 C13 C12 119.9(4) .
C14 C13 H13 120.0 .
C12 C13 H13 120.0 .
C13 C14 C15 119.9(4) .
C13 C14 H14 120.1 .
C15 C14 H14 120.1 .
C16 C15 C14 120.2(4) .
C16 C15 H15 119.9 .
C14 C15 H15 119.9 .
C17 C16 C15 120.2(4) .
C17 C16 H16 119.9 .
C15 C16 H16 119.9 .
C16 C17 C12 119.7(4) .
C16 C17 H17 120.1 .
C12 C17 H17 120.1 .
C19 C18 C23 119.3(3) .
C19 C18 P 120.0(3) .
C23 C18 P 120.5(3) .
C18 C19 C20 120.6(4) .
C18 C19 H19 119.7 .
C20 C19 H19 119.7 .
C21 C20 C19 119.4(4) .
C21 C20 H20 120.3 .
C19 C20 H20 120.3 .
C22 C21 C20 120.4(4) .
C22 C21 H21 119.8 .
C20 C21 H21 119.8 .
C21 C22 C23 120.3(4) .
C21 C22 H22 119.9 .
C23 C22 H22 119.9 .
C18 C23 C22 120.0(4) .
C18 C23 H23 120.0 .
C22 C23 H23 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P 2.2300(9) .
Au1 Cl1 2.2877(9) .
Au1 Au2 3.2131(2) 2_666
Au2 C11 1.930(4) .
Au2 Cl2 2.2603(10) .
Au2 Au1 3.2131(2) 2_666
Fe C1 2.016(4) .
Fe C6 2.026(3) .
Fe C10 2.037(3) .
Fe C2 2.042(4) .
Fe C7 2.047(4) .
Fe C3 2.050(4) .
Fe C5 2.053(4) .
Fe C4 2.055(4) .
Fe C9 2.057(4) .
Fe C8 2.069(4) .
P C6 1.789(4) .
P C18 1.814(4) .
P C12 1.822(4) .
N C11 1.147(5) .
N C1 1.399(5) .
C1 C5 1.411(6) .
C1 C2 1.416(5) .
C2 C3 1.419(6) .
C2 H2 0.9500 .
C3 C4 1.415(6) .
C3 H3 0.9500 .
C4 C5 1.419(5) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C10 1.431(5) .
C6 C7 1.433(5) .
C7 C8 1.420(5) .
C7 H7 0.9500 .
C8 C9 1.415(6) .
C8 H8 0.9500 .
C9 C10 1.424(5) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C12 C13 1.384(5) .
C12 C17 1.398(5) .
C13 C14 1.384(5) .
C13 H13 0.9500 .
C14 C15 1.387(6) .
C14 H14 0.9500 .
C15 C16 1.384(5) .
C15 H15 0.9500 .
C16 C17 1.376(5) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.385(5) .
C18 C23 1.386(5) .
C19 C20 1.394(5) .
C19 H19 0.9500 .
C20 C21 1.381(6) .
C20 H20 0.9500 .
C21 C22 1.373(5) .
C21 H21 0.9500 .
C22 C23 1.390(5) .
C22 H22 0.9500 .
C23 H23 0.9500 .
