#------------------------------------------------------------------------------
#$Date: 2017-07-19 06:36:03 +0300 (Wed, 19 Jul 2017) $
#$Revision: 198797 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/36/7043679.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_7043679
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 Ag Cl Fe N P'
_chemical_formula_sum            'C23 H18 Ag Cl Fe N P'
_chemical_formula_weight         538.52
_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     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                110.2155(11)
_cell_angle_beta                 103.2597(12)
_cell_angle_gamma                95.5911(12)
_cell_formula_units_Z            2
_cell_length_a                   8.3719(2)
_cell_length_b                   9.6949(3)
_cell_length_c                   13.6401(4)
_cell_measurement_reflns_used    7215
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.55
_cell_volume                     992.10(5)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2015.5.1.2'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10290
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.942
_exptl_absorpt_correction_T_max  0.7727
_exptl_absorpt_correction_T_min  0.5497
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0330P)²+0.6700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                3960
_reflns_number_total             4556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02336g2.cif
_cod_data_source_block           ks485
_cod_database_code               7043679
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Ag1 Ag 0.53218(2) 0.05044(2) 0.385047(16) 0.02223(7) Uani 0.9683(5) 1 d P
Ag2 Ag 0.4415(8) 0.0307(7) 0.3997(5) 0.02223(7) Uani 0.0317(5) 1 d P
Fe Fe 0.17017(4) 0.35099(4) 0.29437(3) 0.01763(9) Uani 1 1 d .
P P 0.27799(8) 0.00391(7) 0.23714(5) 0.01651(13) Uani 1 1 d .
Cl Cl 0.48972(8) 0.19865(7) 0.57719(5) 0.02378(14) Uani 1 1 d .
N N -0.1218(3) 0.2278(2) 0.36977(19) 0.0259(5) Uani 1 1 d .
C1 C 0.0104(3) 0.3379(3) 0.3843(2) 0.0221(5) Uani 1 1 d .
C2 C -0.0066(3) 0.4610(3) 0.3510(2) 0.0224(5) Uani 1 1 d .
H2 H -0.1051 0.4752 0.3077 0.027 Uiso 1 1 calc R
C3 C 0.1504(3) 0.5573(3) 0.3944(2) 0.0279(6) Uani 1 1 d .
H3 H 0.1769 0.6489 0.3854 0.034 Uiso 1 1 calc R
C4 C 0.2622(3) 0.4951(3) 0.4536(2) 0.0279(6) Uani 1 1 d .
H4 H 0.3762 0.5387 0.4916 0.033 Uiso 1 1 calc R
C5 C 0.1777(3) 0.3578(3) 0.4474(2) 0.0244(5) Uani 1 1 d .
H5 H 0.2235 0.2920 0.4791 0.029 Uiso 1 1 calc R
C6 C 0.2432(3) 0.1646(3) 0.20412(19) 0.0179(5) Uani 1 1 d .
C7 C 0.0963(3) 0.1912(3) 0.1404(2) 0.0240(5) Uani 1 1 d .
H7 H -0.0085 0.1240 0.1062 0.029 Uiso 1 1 calc R
C8 C 0.1353(4) 0.3363(3) 0.1376(2) 0.0300(6) Uani 1 1 d .
H8 H 0.0608 0.3825 0.1011 0.036 Uiso 1 1 calc R
C9 C 0.3047(4) 0.3996(3) 0.1989(2) 0.0295(6) Uani 1 1 d .
H9 H 0.3632 0.4953 0.2102 0.035 Uiso 1 1 calc R
C10 C 0.3713(3) 0.2959(3) 0.2401(2) 0.0222(5) Uani 1 1 d .
H10 H 0.4820 0.3103 0.2843 0.027 Uiso 1 1 calc R
C11 C -0.2352(3) 0.1504(3) 0.3717(2) 0.0264(6) Uani 1 1 d .
C12 C 0.0780(3) -0.0785(3) 0.2443(2) 0.0206(5) Uani 1 1 d .
C13 C 0.0690(3) -0.0903(3) 0.3423(2) 0.0265(6) Uani 1 1 d .
H13 H 0.1643 -0.0522 0.4041 0.032 Uiso 1 1 calc R
C14 C -0.0803(4) -0.1582(3) 0.3484(3) 0.0333(7) Uani 1 1 d .
H14 H -0.0863 -0.1680 0.4144 0.040 Uiso 1 1 calc R
C15 C -0.2195(4) -0.2115(3) 0.2598(3) 0.0374(8) Uani 1 1 d .
H15 H -0.3210 -0.2574 0.2651 0.045 Uiso 1 1 calc R
C16 C -0.2126(4) -0.1983(3) 0.1619(3) 0.0352(7) Uani 1 1 d .
H16 H -0.3095 -0.2330 0.1013 0.042 Uiso 1 1 calc R
C17 C -0.0629(3) -0.1341(3) 0.1544(2) 0.0276(6) Uani 1 1 d .
H17 H -0.0563 -0.1280 0.0874 0.033 Uiso 1 1 calc R
C18 C 0.2966(3) -0.1341(3) 0.1110(2) 0.0189(5) Uani 1 1 d .
C19 C 0.3262(3) -0.0978(3) 0.0260(2) 0.0225(5) Uani 1 1 d .
H19 H 0.3308 0.0023 0.0297 0.027 Uiso 1 1 calc R
C20 C 0.3489(3) -0.2071(3) -0.0643(2) 0.0303(6) Uani 1 1 d .
H20 H 0.3693 -0.1814 -0.1222 0.036 Uiso 1 1 calc R
C21 C 0.3420(3) -0.3536(3) -0.0710(2) 0.0319(6) Uani 1 1 d .
H21 H 0.3572 -0.4283 -0.1332 0.038 Uiso 1 1 calc R
C22 C 0.3130(4) -0.3900(3) 0.0135(2) 0.0326(6) Uani 1 1 d .
H22 H 0.3081 -0.4902 0.0095 0.039 Uiso 1 1 calc R
C23 C 0.2911(4) -0.2809(3) 0.1042(2) 0.0297(6) Uani 1 1 d .
H23 H 0.2721 -0.3068 0.1623 0.036 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'
Ag Ag -0.8971 1.1015 '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
Ag2 Ag1 C11 167.4(4) . 1_655
Ag2 Ag1 P 65.3(4) . .
C11 Ag1 P 117.71(8) 1_655 .
Ag2 Ag1 Cl 68.4(4) . 2_656
C11 Ag1 Cl 120.30(7) 1_655 2_656
P Ag1 Cl 103.46(2) . 2_656
Ag2 Ag1 Cl 58.7(4) . .
C11 Ag1 Cl 110.35(7) 1_655 .
P Ag1 Cl 111.46(2) . .
Cl Ag1 Cl 90.241(19) 2_656 .
Ag2 Ag1 Ag2 62.8(5) . 2_656
C11 Ag1 Ag2 115.85(14) 1_655 2_656
P Ag1 Ag2 126.42(12) . 2_656
Cl Ag1 Ag2 44.79(11) 2_656 2_656
Cl Ag1 Ag2 47.75(11) . 2_656
Ag1 Ag2 P 94.5(5) . .
Ag1 Ag2 Cl 103.0(5) . .
P Ag2 Cl 135.3(3) . .
Ag1 Ag2 Cl 92.8(5) . 2_656
P Ag2 Cl 116.8(3) . 2_656
Cl Ag2 Cl 103.2(2) . 2_656
Ag1 Ag2 Ag2 102.5(5) . 2_656
P Ag2 Ag2 158.2(4) . 2_656
Cl Ag2 Ag2 53.63(19) . 2_656
Cl Ag2 Ag2 49.53(18) 2_656 2_656
Ag1 Ag2 Ag1 117.2(5) . 2_656
P Ag2 Ag1 145.6(3) . 2_656
Cl Ag2 Ag1 53.22(12) . 2_656
Cl Ag2 Ag1 52.86(12) 2_656 2_656
Ag2 Ag2 Ag1 14.73(15) 2_656 2_656
C1 Fe C10 151.78(10) . .
C1 Fe C7 113.67(11) . .
C10 Fe C7 69.06(11) . .
C1 Fe C3 67.70(10) . .
C10 Fe C3 126.72(11) . .
C7 Fe C3 146.41(11) . .
C1 Fe C8 133.18(11) . .
C10 Fe C8 68.57(11) . .
C7 Fe C8 40.98(11) . .
C3 Fe C8 111.71(11) . .
C1 Fe C6 121.37(10) . .
C10 Fe C6 41.31(10) . .
C7 Fe C6 41.16(10) . .
C3 Fe C6 167.67(10) . .
C8 Fe C6 69.11(10) . .
C1 Fe C9 167.60(11) . .
C10 Fe C9 40.53(10) . .
C7 Fe C9 68.80(11) . .
C3 Fe C9 103.23(11) . .
C8 Fe C9 40.68(12) . .
C6 Fe C9 68.99(10) . .
C1 Fe C2 40.87(10) . .
C10 Fe C2 164.85(10) . .
C7 Fe C2 117.60(11) . .
C3 Fe C2 40.17(11) . .
C8 Fe C2 106.81(11) . .
C6 Fe C2 152.14(10) . .
C9 Fe C2 126.79(10) . .
C1 Fe C4 67.39(10) . .
C10 Fe C4 106.68(11) . .
C7 Fe C4 173.21(11) . .
C3 Fe C4 40.38(11) . .
C8 Fe C4 143.37(12) . .
C6 Fe C4 132.22(11) . .
C9 Fe C4 111.70(12) . .
C2 Fe C4 67.89(11) . .
C1 Fe C5 40.72(10) . .
C10 Fe C5 116.66(10) . .
C7 Fe C5 136.16(11) . .
C3 Fe C5 68.38(11) . .
C8 Fe C5 173.79(11) . .
C6 Fe C5 112.24(10) . .
C9 Fe C5 145.50(12) . .
C2 Fe C5 69.03(10) . .
C4 Fe C5 40.27(11) . .
C6 P C12 106.21(11) . .
C6 P C18 104.02(11) . .
C12 P C18 101.43(11) . .
C6 P Ag2 120.81(18) . .
C12 P Ag2 100.02(19) . .
C18 P Ag2 121.45(18) . .
C6 P Ag1 114.06(8) . .
C12 P Ag1 119.75(9) . .
C18 P Ag1 109.59(8) . .
C11 N C1 169.9(3) . .
N C1 C5 125.5(2) . .
N C1 C2 124.5(2) . .
C5 C1 C2 109.3(2) . .
N C1 Fe 132.71(18) . .
C5 C1 Fe 70.32(13) . .
C2 C1 Fe 70.03(13) . .
C3 C2 C1 106.8(2) . .
C3 C2 Fe 69.79(14) . .
C1 C2 Fe 69.10(13) . .
C3 C2 H2 126.6 . .
C1 C2 H2 126.6 . .
Fe C2 H2 126.1 . .
C2 C3 C4 108.5(2) . .
C2 C3 Fe 70.04(14) . .
C4 C3 Fe 69.95(15) . .
C2 C3 H3 125.7 . .
C4 C3 H3 125.7 . .
Fe C3 H3 125.8 . .
C5 C4 C3 109.2(2) . .
C5 C4 Fe 70.07(15) . .
C3 C4 Fe 69.67(16) . .
C5 C4 H4 125.4 . .
C3 C4 H4 125.4 . .
Fe C4 H4 126.5 . .
C4 C5 C1 106.1(2) . .
C4 C5 Fe 69.66(15) . .
C1 C5 Fe 68.96(14) . .
C4 C5 H5 126.9 . .
C1 C5 H5 126.9 . .
Fe C5 H5 126.0 . .
C7 C6 C10 106.9(2) . .
C7 C6 P 130.3(2) . .
C10 C6 P 122.79(19) . .
C7 C6 Fe 69.27(13) . .
C10 C6 Fe 69.00(13) . .
P C6 Fe 127.20(12) . .
C8 C7 C6 108.0(2) . .
C8 C7 Fe 69.63(15) . .
C6 C7 Fe 69.57(14) . .
C8 C7 H7 126.0 . .
C6 C7 H7 126.0 . .
Fe C7 H7 126.4 . .
C9 C8 C7 108.1(2) . .
C9 C8 Fe 69.73(15) . .
C7 C8 Fe 69.39(15) . .
C9 C8 H8 125.9 . .
C7 C8 H8 125.9 . .
Fe C8 H8 126.5 . .
C10 C9 C8 108.3(2) . .
C10 C9 Fe 69.35(13) . .
C8 C9 Fe 69.59(14) . .
C10 C9 H9 125.9 . .
C8 C9 H9 125.9 . .
Fe C9 H9 126.8 . .
C9 C10 C6 108.6(2) . .
C9 C10 Fe 70.12(14) . .
C6 C10 Fe 69.69(13) . .
C9 C10 H10 125.7 . .
C6 C10 H10 125.7 . .
Fe C10 H10 126.1 . .
N C11 Ag1 167.6(2) . 1_455
C17 C12 C13 119.7(2) . .
C17 C12 P 121.88(19) . .
C13 C12 P 118.4(2) . .
C14 C13 C12 119.4(3) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C15 C14 C13 120.7(3) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C16 120.4(3) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C17 C16 C15 119.2(3) . .
C17 C16 H16 120.4 . .
C15 C16 H16 120.4 . .
C16 C17 C12 120.6(3) . .
C16 C17 H17 119.7 . .
C12 C17 H17 119.7 . .
C19 C18 C23 119.0(2) . .
C19 C18 P 123.51(19) . .
C23 C18 P 117.34(19) . .
C20 C19 C18 120.2(2) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C21 C20 C19 120.5(3) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C22 C21 C20 119.4(2) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C21 C22 C23 120.3(3) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C22 C23 C18 120.6(3) . .
C22 C23 H23 119.7 . .
C18 C23 H23 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 Ag2 0.849(7) .
Ag1 C11 2.164(3) 1_655
Ag1 P 2.4529(7) .
Ag1 Cl 2.6358(6) 2_656
Ag1 Cl 2.6428(6) .
Ag1 Ag2 3.259(6) 2_656
Ag2 P 2.236(6) .
Ag2 Cl 2.319(6) .
Ag2 Cl 2.454(6) 2_656
Ag2 Ag2 2.968(12) 2_656
Ag2 Ag1 3.259(6) 2_656
Fe C1 2.033(2) .
Fe C10 2.035(2) .
Fe C7 2.040(3) .
Fe C3 2.042(3) .
Fe C8 2.043(3) .
Fe C6 2.044(2) .
Fe C9 2.045(2) .
Fe C2 2.046(2) .
Fe C4 2.046(3) .
Fe C5 2.052(2) .
P C6 1.797(2) .
P C12 1.822(2) .
P C18 1.830(2) .
Cl Ag2 2.454(6) 2_656
Cl Ag1 2.6358(6) 2_656
N C11 1.162(3) .
N C1 1.388(3) .
C1 C5 1.421(4) .
C1 C2 1.424(4) .
C2 C3 1.404(4) .
C2 H2 0.9500 .
C3 C4 1.411(4) .
C3 H3 0.9500 .
C4 C5 1.410(4) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.435(3) .
C6 C10 1.439(3) .
C7 C8 1.429(4) .
C7 H7 0.9500 .
C8 C9 1.421(4) .
C8 H8 0.9500 .
C9 C10 1.413(4) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 Ag1 2.164(3) 1_455
C12 C17 1.393(4) .
C12 C13 1.397(3) .
C13 C14 1.389(4) .
C13 H13 0.9500 .
C14 C15 1.375(5) .
C14 H14 0.9500 .
C15 C16 1.397(5) .
C15 H15 0.9500 .
C16 C17 1.386(4) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.387(3) .
C18 C23 1.390(4) .
C19 C20 1.387(3) .
C19 H19 0.9500 .
C20 C21 1.386(4) .
C20 H20 0.9500 .
C21 C22 1.380(4) .
C21 H21 0.9500 .
C22 C23 1.385(4) .
C22 H22 0.9500 .
C23 H23 0.9500 .
