#------------------------------------------------------------------------------
#$Date: 2017-12-10 06:34:49 +0200 (Sun, 10 Dec 2017) $
#$Revision: 204134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/36/7043682.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_7043682
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         'C46 H36 Au2 Fe2 N2 P2, 2(F6 Sb), 2(C3 H6 O)'
_chemical_formula_sum            'C52 H48 Au2 F12 Fe2 N2 O2 P2 Sb2'
_chemical_formula_weight         1772.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        '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
;
2017-06-26 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.7946(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8480(3)
_cell_length_b                   14.2781(9)
_cell_length_c                   22.2571(10)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.73
_cell_volume                     2778.7(2)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21495
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    6.866
_exptl_absorpt_correction_T_max  0.493
_exptl_absorpt_correction_T_min  0.156
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.364
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6333
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.001
_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+8.3020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                5599
_reflns_number_total             6333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02336g2.cif
_cod_data_source_block           ks405
_cod_database_code               7043682
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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
Au Au 0.618338(18) 0.407773(11) 0.103489(7) 0.01969(5) Uani 1 1 d .
Fe Fe 0.21067(6) 0.52691(4) 0.15084(2) 0.01503(11) Uani 1 1 d .
P P 0.52409(11) 0.38971(7) 0.19267(4) 0.0157(2) Uani 1 1 d .
N N 0.2385(4) 0.5485(2) 0.01409(15) 0.0212(7) Uani 1 1 d .
C1 C 0.1542(4) 0.5212(3) 0.05921(17) 0.0186(8) Uani 1 1 d .
C2 C 0.1531(4) 0.4288(3) 0.08333(18) 0.0195(8) Uani 1 1 d .
H2 H 0.2133 0.3774 0.0738 0.023 Uiso 1 1 calc R
C3 C 0.0450(5) 0.4284(3) 0.12427(19) 0.0234(9) Uani 1 1 d .
H3 H 0.0204 0.3764 0.1475 0.028 Uiso 1 1 calc R
C4 C -0.0203(4) 0.5199(3) 0.12442(19) 0.0247(9) Uani 1 1 d .
H4 H -0.0964 0.5387 0.1478 0.030 Uiso 1 1 calc R
C5 C 0.0466(5) 0.5783(3) 0.08407(18) 0.0228(9) Uani 1 1 d .
H5 H 0.0243 0.6424 0.0754 0.027 Uiso 1 1 calc R
C6 C 0.4092(4) 0.4894(3) 0.20341(17) 0.0172(8) Uani 1 1 d .
C7 C 0.2899(5) 0.5014(3) 0.24044(18) 0.0209(8) Uani 1 1 d .
H7 H 0.2533 0.4549 0.2651 0.025 Uiso 1 1 calc R
C8 C 0.2377(5) 0.5948(3) 0.23327(18) 0.0257(9) Uani 1 1 d .
H8 H 0.1591 0.6218 0.2523 0.031 Uiso 1 1 calc R
C9 C 0.3219(5) 0.6418(3) 0.19283(19) 0.0236(9) Uani 1 1 d .
H9 H 0.3094 0.7053 0.1803 0.028 Uiso 1 1 calc R
C10 C 0.4269(5) 0.5779(3) 0.17466(18) 0.0195(8) Uani 1 1 d .
H10 H 0.4979 0.5911 0.1478 0.023 Uiso 1 1 calc R
C11 C 0.2967(5) 0.5664(3) -0.02650(19) 0.0247(9) Uani 1 1 d .
C12 C 0.6702(4) 0.3852(3) 0.25961(18) 0.0177(8) Uani 1 1 d .
C13 C 0.8171(4) 0.3559(3) 0.25362(19) 0.0225(9) Uani 1 1 d .
H13 H 0.8408 0.3396 0.2147 0.027 Uiso 1 1 calc R
C14 C 0.9287(5) 0.3504(3) 0.3044(2) 0.0321(10) Uani 1 1 d .
H14 H 1.0292 0.3310 0.3002 0.038 Uiso 1 1 calc R
C15 C 0.8946(5) 0.3732(3) 0.3610(2) 0.0301(10) Uani 1 1 d .
H15 H 0.9712 0.3684 0.3958 0.036 Uiso 1 1 calc R
C16 C 0.7489(5) 0.4029(3) 0.36738(19) 0.0255(9) Uani 1 1 d .
H16 H 0.7257 0.4187 0.4064 0.031 Uiso 1 1 calc R
C17 C 0.6370(5) 0.4096(3) 0.31661(18) 0.0202(8) Uani 1 1 d .
H17 H 0.5374 0.4310 0.3208 0.024 Uiso 1 1 calc R
C18 C 0.4056(4) 0.2862(3) 0.19390(18) 0.0186(8) Uani 1 1 d .
C19 C 0.3389(5) 0.2623(3) 0.24464(19) 0.0223(9) Uani 1 1 d .
H19 H 0.3606 0.2982 0.2809 0.027 Uiso 1 1 calc R
C20 C 0.2411(5) 0.1864(3) 0.2423(2) 0.0265(9) Uani 1 1 d .
H20 H 0.1947 0.1709 0.2768 0.032 Uiso 1 1 calc R
C21 C 0.2102(5) 0.1328(3) 0.1900(2) 0.0318(10) Uani 1 1 d .
H21 H 0.1419 0.0812 0.1884 0.038 Uiso 1 1 calc R
C22 C 0.2792(6) 0.1546(3) 0.1402(2) 0.0351(11) Uani 1 1 d .
H22 H 0.2596 0.1173 0.1045 0.042 Uiso 1 1 calc R
C23 C 0.3776(5) 0.2312(3) 0.14202(19) 0.0261(9) Uani 1 1 d .
H23 H 0.4255 0.2457 0.1077 0.031 Uiso 1 1 calc R
Sb Sb 0.35670(3) 0.27015(2) 0.444396(13) 0.02537(7) Uani 1 1 d .
F1 F 0.3789(4) 0.1724(2) 0.50126(14) 0.0562(9) Uani 1 1 d .
F2 F 0.5424(3) 0.2383(2) 0.42066(16) 0.0533(9) Uani 1 1 d .
F3 F 0.2601(5) 0.1857(3) 0.38666(15) 0.0821(14) Uani 1 1 d .
F4 F 0.1703(4) 0.2972(3) 0.46829(17) 0.0802(12) Uani 1 1 d U
F5 F 0.4540(5) 0.3502(3) 0.50204(18) 0.0902(14) Uani 1 1 d .
F6 F 0.3273(5) 0.3636(2) 0.38527(16) 0.0702(12) Uani 1 1 d .
O1S O 0.1765(5) 0.7226(3) 0.36656(17) 0.0563(11) Uani 1 1 d .
C1S C 0.1801(6) 0.6695(3) 0.4084(2) 0.0358(11) Uani 1 1 d .
C2S C 0.1227(7) 0.6981(4) 0.4652(2) 0.0504(15) Uani 1 1 d .
H2S1 H 0.0704 0.7586 0.4589 0.076 Uiso 1 1 calc R
H2S2 H 0.2090 0.7036 0.4983 0.076 Uiso 1 1 calc R
H2S3 H 0.0510 0.6508 0.4759 0.076 Uiso 1 1 calc R
C3S C 0.2449(9) 0.5738(4) 0.4059(3) 0.072(2) Uani 1 1 d .
H3S1 H 0.1650 0.5273 0.4092 0.108 Uiso 1 1 calc R
H3S2 H 0.3290 0.5656 0.4396 0.108 Uiso 1 1 calc R
H3S3 H 0.2833 0.5653 0.3672 0.108 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
C11 Au P 175.84(13) 3_665 .
C1 Fe C6 128.94(15) . .
C1 Fe C10 110.66(15) . .
C6 Fe C10 41.33(15) . .
C1 Fe C4 68.04(16) . .
C6 Fe C4 153.40(16) . .
C10 Fe C4 161.90(17) . .
C1 Fe C7 166.08(16) . .
C6 Fe C7 41.59(15) . .
C10 Fe C7 68.99(16) . .
C4 Fe C7 116.86(17) . .
C1 Fe C5 41.02(15) . .
C6 Fe C5 165.59(16) . .
C10 Fe C5 126.39(16) . .
C4 Fe C5 40.62(16) . .
C7 Fe C5 150.64(16) . .
C1 Fe C3 68.11(16) . .
C6 Fe C3 120.18(16) . .
C10 Fe C3 156.87(16) . .
C4 Fe C3 40.86(17) . .
C7 Fe C3 106.43(17) . .
C5 Fe C3 68.94(17) . .
C1 Fe C8 153.40(17) . .
C6 Fe C8 68.75(16) . .
C10 Fe C8 67.88(17) . .
C4 Fe C8 104.77(17) . .
C7 Fe C8 40.29(16) . .
C5 Fe C8 116.83(17) . .
C3 Fe C8 124.11(17) . .
C1 Fe C2 40.82(16) . .
C6 Fe C2 109.67(16) . .
C10 Fe C2 123.32(16) . .
C4 Fe C2 68.39(16) . .
C7 Fe C2 126.91(16) . .
C5 Fe C2 69.25(16) . .
C3 Fe C2 40.36(15) . .
C8 Fe C2 162.41(17) . .
C1 Fe C9 121.00(17) . .
C6 Fe C9 68.75(16) . .
C10 Fe C9 40.06(16) . .
C4 Fe C9 123.86(17) . .
C7 Fe C9 68.31(17) . .
C5 Fe C9 106.26(17) . .
C3 Fe C9 161.14(17) . .
C8 Fe C9 40.39(17) . .
C2 Fe C9 156.77(16) . .
C6 P C18 107.75(18) . .
C6 P C12 105.46(18) . .
C18 P C12 107.39(18) . .
C6 P Au 108.51(13) . .
C18 P Au 113.20(13) . .
C12 P Au 114.09(13) . .
C11 N C1 173.4(4) . .
N C1 C2 124.4(4) . .
N C1 C5 125.6(4) . .
C2 C1 C5 109.8(3) . .
N C1 Fe 129.6(3) . .
C2 C1 Fe 70.9(2) . .
C5 C1 Fe 70.3(2) . .
C3 C2 C1 106.8(4) . .
C3 C2 Fe 69.5(2) . .
C1 C2 Fe 68.3(2) . .
C3 C2 H2 126.6 . .
C1 C2 H2 126.6 . .
Fe C2 H2 127.2 . .
C2 C3 C4 108.1(4) . .
C2 C3 Fe 70.1(2) . .
C4 C3 Fe 69.2(2) . .
C2 C3 H3 125.9 . .
C4 C3 H3 125.9 . .
Fe C3 H3 126.3 . .
C5 C4 C3 109.1(4) . .
C5 C4 Fe 70.0(2) . .
C3 C4 Fe 70.0(2) . .
C5 C4 H4 125.4 . .
C3 C4 H4 125.4 . .
Fe C4 H4 126.2 . .
C4 C5 C1 106.1(4) . .
C4 C5 Fe 69.4(2) . .
C1 C5 Fe 68.6(2) . .
C4 C5 H5 126.9 . .
C1 C5 H5 126.9 . .
Fe C5 H5 126.5 . .
C10 C6 C7 106.7(3) . .
C10 C6 P 122.6(3) . .
C7 C6 P 130.7(3) . .
C10 C6 Fe 69.8(2) . .
C7 C6 Fe 69.7(2) . .
P C6 Fe 126.4(2) . .
C8 C7 C6 107.6(4) . .
C8 C7 Fe 70.4(2) . .
C6 C7 Fe 68.7(2) . .
C8 C7 H7 126.2 . .
C6 C7 H7 126.2 . .
Fe C7 H7 126.4 . .
C7 C8 C9 108.9(4) . .
C7 C8 Fe 69.3(2) . .
C9 C8 Fe 70.0(2) . .
C7 C8 H8 125.6 . .
C9 C8 H8 125.6 . .
Fe C8 H8 126.6 . .
C10 C9 C8 108.0(4) . .
C10 C9 Fe 69.1(2) . .
C8 C9 Fe 69.6(2) . .
C10 C9 H9 126.0 . .
C8 C9 H9 126.0 . .
Fe C9 H9 126.9 . .
C9 C10 C6 108.8(3) . .
C9 C10 Fe 70.8(2) . .
C6 C10 Fe 68.9(2) . .
C9 C10 H10 125.6 . .
C6 C10 H10 125.6 . .
Fe C10 H10 126.2 . .
N C11 Au 174.3(4) . 3_665
C17 C12 C13 119.6(4) . .
C17 C12 P 121.1(3) . .
C13 C12 P 119.3(3) . .
C14 C13 C12 119.9(4) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C15 C14 C13 120.3(4) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C14 C15 C16 120.2(4) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C15 C16 C17 119.9(4) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C16 C17 C12 120.1(4) . .
C16 C17 H17 119.9 . .
C12 C17 H17 119.9 . .
C23 C18 C19 119.5(4) . .
C23 C18 P 118.6(3) . .
C19 C18 P 121.9(3) . .
C20 C19 C18 120.1(4) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C21 120.4(4) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C22 C21 C20 119.7(4) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C21 C22 C23 120.3(4) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C18 C23 C22 119.9(4) . .
C18 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
F5 Sb F4 90.7(2) . .
F5 Sb F2 90.60(18) . .
F4 Sb F2 177.89(18) . .
F5 Sb F6 92.7(2) . .
F4 Sb F6 91.11(17) . .
F2 Sb F6 90.47(15) . .
F5 Sb F3 178.5(2) . .
F4 Sb F3 89.9(2) . .
F2 Sb F3 88.73(17) . .
F6 Sb F3 88.66(19) . .
F5 Sb F1 90.12(19) . .
F4 Sb F1 88.12(16) . .
F2 Sb F1 90.23(14) . .
F6 Sb F1 177.05(18) . .
F3 Sb F1 88.49(17) . .
O1S C1S C3S 121.2(5) . .
O1S C1S C2S 121.0(5) . .
C3S C1S C2S 117.8(5) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
C1S C3S H3S1 109.5 . .
C1S C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
C1S C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au C11 2.008(4) 3_665
Au P 2.2822(10) .
Fe C1 2.026(4) .
Fe C6 2.028(4) .
Fe C10 2.040(4) .
Fe C4 2.041(4) .
Fe C7 2.043(4) .
Fe C5 2.048(4) .
Fe C3 2.052(4) .
Fe C8 2.056(4) .
Fe C2 2.060(4) .
Fe C9 2.062(4) .
P C6 1.785(4) .
P C18 1.815(4) .
P C12 1.818(4) .
N C11 1.135(5) .
N C1 1.395(5) .
C1 C2 1.425(6) .
C1 C5 1.428(5) .
C2 C3 1.418(6) .
C2 H2 0.9500 .
C3 C4 1.429(6) .
C3 H3 0.9500 .
C4 C5 1.420(6) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C10 1.436(5) .
C6 C7 1.446(5) .
C7 C8 1.412(6) .
C7 H7 0.9500 .
C8 C9 1.422(6) .
C8 H8 0.9500 .
C9 C10 1.405(6) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 Au 2.008(4) 3_665
C12 C17 1.390(5) .
C12 C13 1.391(5) .
C13 C14 1.385(6) .
C13 H13 0.9500 .
C14 C15 1.379(7) .
C14 H14 0.9500 .
C15 C16 1.384(6) .
C15 H15 0.9500 .
C16 C17 1.388(6) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C23 1.387(6) .
C18 C19 1.394(5) .
C19 C20 1.383(6) .
C19 H19 0.9500 .
C20 C21 1.385(6) .
C20 H20 0.9500 .
C21 C22 1.380(6) .
C21 H21 0.9500 .
C22 C23 1.394(6) .
C22 H22 0.9500 .
C23 H23 0.9500 .
Sb F5 1.832(3) .
Sb F4 1.850(3) .
Sb F2 1.857(3) .
Sb F6 1.864(3) .
Sb F3 1.871(3) .
Sb F1 1.874(3) .
O1S C1S 1.197(6) .
C1S C3S 1.487(7) .
C1S C2S 1.491(7) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C3S H3S3 0.9800 .
