#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:59:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179998 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/92/7029267.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_7029267
loop_
_publ_author_name
'Ghalib, Mohammed'
'Könczöl, László'
'Nyulászi, László'
'Jones, Peter G.'
'Palm, Gottfried J.'
'Heinicke, Joachim W.'
_publ_section_title
;
 Impact of high π-density on the coordination properties of π-excess
 aromatic neutral σ2P ligands--P(π)-donor bonds to Ag+ and HgCl2.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              51
_journal_page_last               54
_journal_paper_doi               10.1039/c3dt52909f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C48 H64 Ag2 Cl2 N4 P4'
_chemical_formula_weight         1107.55
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                107.197(2)
_cell_angle_beta                 105.744(2)
_cell_angle_gamma                90.499(2)
_cell_formula_units_Z            1
_cell_length_a                   8.8284(2)
_cell_length_b                   9.9359(2)
_cell_length_c                   15.5614(3)
_cell_measurement_reflns_used    53853
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8018
_cell_measurement_theta_min      2.1826
_cell_volume                     1249.19(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            81562
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         7153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0171
_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)+(0.0206P)²+0.4896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0442
_reflns_number_gt                6718
_reflns_number_total             7153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52909f.txt
_cod_data_source_block           agriw
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1249.18(4)
_cod_database_code               7029267
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
Ag Ag 0.173857(9) 0.079597(9) 0.501607(6) 0.01814(3) Uani 1 1 d .
Cl Cl -0.12336(3) 0.11679(3) 0.429944(18) 0.01820(5) Uani 1 1 d .
N1 N 0.66760(10) 0.34399(9) 0.66714(6) 0.01437(16) Uani 1 1 d .
C2 C 0.54117(13) 0.29863(11) 0.58993(7) 0.01650(19) Uani 1 1 d .
H2 H 0.5500 0.2799 0.5281 0.020 Uiso 1 1 calc R
P3 P 0.36421(3) 0.27746(3) 0.61206(2) 0.01812(6) Uani 1 1 d .
C3A C 0.46515(13) 0.32336(11) 0.73328(8) 0.01657(19) Uani 1 1 d .
C4 C 0.40664(15) 0.33041(12) 0.80995(9) 0.0229(2) Uani 1 1 d .
H4 H 0.2972 0.3079 0.8001 0.027 Uiso 1 1 calc R
C5 C 0.50906(17) 0.37012(13) 0.89944(9) 0.0271(3) Uani 1 1 d .
H5 H 0.4700 0.3736 0.9512 0.032 Uiso 1 1 calc R
C6 C 0.67038(17) 0.40544(13) 0.91479(8) 0.0255(2) Uani 1 1 d .
H6 H 0.7389 0.4334 0.9771 0.031 Uiso 1 1 calc R
C7 C 0.73179(14) 0.40039(12) 0.84122(8) 0.0202(2) Uani 1 1 d .
H7 H 0.8412 0.4247 0.8522 0.024 Uiso 1 1 calc R
C7A C 0.62814(13) 0.35834(11) 0.74993(7) 0.01519(19) Uani 1 1 d .
C8 C 0.82828(12) 0.36669(11) 0.66040(8) 0.01593(19) Uani 1 1 d .
H8A H 0.8396 0.2944 0.6036 0.019 Uiso 1 1 calc R
H8B H 0.9048 0.3512 0.7155 0.019 Uiso 1 1 calc R
C9 C 0.87279(12) 0.51391(11) 0.65566(8) 0.01698(19) Uani 1 1 d .
C10 C 1.03653(14) 0.50895(14) 0.63967(9) 0.0252(2) Uani 1 1 d .
H10A H 1.0321 0.4338 0.5815 0.038 Uiso 1 1 calc R
H10B H 1.1127 0.4898 0.6926 0.038 Uiso 1 1 calc R
H10C H 1.0696 0.6001 0.6347 0.038 Uiso 1 1 calc R
C11 C 0.87805(14) 0.62950(12) 0.74717(9) 0.0216(2) Uani 1 1 d .
H11A H 0.9016 0.7224 0.7413 0.032 Uiso 1 1 calc R
H11B H 0.9605 0.6142 0.7991 0.032 Uiso 1 1 calc R
H11C H 0.7754 0.6258 0.7597 0.032 Uiso 1 1 calc R
C12 C 0.75578(14) 0.54580(13) 0.57289(9) 0.0230(2) Uani 1 1 d .
H12A H 0.6507 0.5506 0.5828 0.035 Uiso 1 1 calc R
H12B H 0.7508 0.4705 0.5146 0.035 Uiso 1 1 calc R
H12C H 0.7911 0.6366 0.5684 0.035 Uiso 1 1 calc R
N1' N 0.40163(10) 0.00383(9) 0.23292(6) 0.01423(16) Uani 1 1 d .
C2' C 0.42442(12) 0.03360(11) 0.32698(7) 0.01517(18) Uani 1 1 d .
H2' H 0.5240 0.0692 0.3720 0.018 Uiso 1 1 calc R
P3' P 0.25882(3) 0.00145(3) 0.35721(2) 0.01677(6) Uani 1 1 d .
C3A' C 0.14920(12) -0.05527(11) 0.23745(8) 0.01626(19) Uani 1 1 d .
C4' C -0.01039(13) -0.10964(13) 0.19488(9) 0.0225(2) Uani 1 1 d .
H4' H -0.0780 -0.1138 0.2324 0.027 Uiso 1 1 calc R
C5' C -0.06762(14) -0.15667(14) 0.09866(10) 0.0274(3) Uani 1 1 d .
H5' H -0.1748 -0.1946 0.0698 0.033 Uiso 1 1 calc R
C6' C 0.03094(15) -0.14912(13) 0.04261(9) 0.0264(3) Uani 1 1 d .
H6' H -0.0109 -0.1818 -0.0238 0.032 Uiso 1 1 calc R
C7' C 0.18781(14) -0.09498(12) 0.08226(8) 0.0210(2) Uani 1 1 d .
H7' H 0.2536 -0.0896 0.0439 0.025 Uiso 1 1 calc R
C7A' C 0.24736(12) -0.04825(11) 0.18049(7) 0.01538(19) Uani 1 1 d .
C8' C 0.53228(12) 0.02485(11) 0.19501(7) 0.01527(19) Uani 1 1 d .
H8'1 H 0.5133 -0.0458 0.1322 0.018 Uiso 1 1 calc R
H8'2 H 0.6314 0.0059 0.2361 0.018 Uiso 1 1 calc R
C9' C 0.55607(12) 0.17373(11) 0.18600(7) 0.01551(19) Uani 1 1 d .
C10' C 0.71209(14) 0.17885(13) 0.16102(9) 0.0239(2) Uani 1 1 d .
H10D H 0.7298 0.2692 0.1502 0.036 Uiso 1 1 calc R
H10E H 0.7068 0.1008 0.1040 0.036 Uiso 1 1 calc R
H10F H 0.7994 0.1698 0.2129 0.036 Uiso 1 1 calc R
C11' C 0.42125(15) 0.19854(13) 0.10823(8) 0.0226(2) Uani 1 1 d .
H11D H 0.3205 0.1878 0.1218 0.034 Uiso 1 1 calc R
H11E H 0.4185 0.1293 0.0479 0.034 Uiso 1 1 calc R
H11F H 0.4384 0.2944 0.1052 0.034 Uiso 1 1 calc R
C12' C 0.56941(13) 0.28842(11) 0.27926(8) 0.0177(2) Uani 1 1 d .
H12D H 0.6565 0.2725 0.3287 0.026 Uiso 1 1 calc R
H12E H 0.4703 0.2844 0.2958 0.026 Uiso 1 1 calc R
H12F H 0.5899 0.3817 0.2730 0.026 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'
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
P3 Ag P3' 106.815(10) . .
P3 Ag Cl 114.571(10) . 2_556
P3' Ag Cl 115.576(10) . 2_556
P3 Ag Cl 121.406(10) . .
P3' Ag Cl 100.201(9) . .
Cl Ag Cl 97.793(8) 2_556 .
Ag Cl Ag 82.206(8) 2_556 .
C2 N1 C7A 112.59(9) . .
C2 N1 C8 121.94(9) . .
C7A N1 C8 125.39(9) . .
N1 C2 P3 115.06(8) . .
C2 P3 C3A 89.18(5) . .
C2 P3 Ag 117.48(4) . .
C3A P3 Ag 133.89(4) . .
C4 C3A C7A 119.10(10) . .
C4 C3A P3 129.95(9) . .
C7A C3A P3 110.94(8) . .
C5 C4 C3A 119.60(11) . .
C4 C5 C6 120.56(11) . .
C7 C6 C5 121.40(11) . .
C6 C7 C7A 118.16(11) . .
N1 C7A C7 126.70(10) . .
N1 C7A C3A 112.13(9) . .
C7 C7A C3A 121.17(10) . .
N1 C8 C9 115.26(8) . .
C10 C9 C11 110.17(9) . .
C10 C9 C12 108.70(10) . .
C11 C9 C12 109.63(9) . .
C10 C9 C8 106.22(9) . .
C11 C9 C8 111.06(9) . .
C12 C9 C8 110.98(9) . .
C2' N1' C7A' 112.95(9) . .
C2' N1' C8' 121.24(9) . .
C7A' N1' C8' 125.81(9) . .
N1' C2' P3' 114.30(8) . .
C2' P3' C3A' 89.90(5) . .
C2' P3' Ag 135.41(4) . .
C3A' P3' Ag 131.36(4) . .
C4' C3A' C7A' 119.44(10) . .
C4' C3A' P3' 129.93(9) . .
C7A' C3A' P3' 110.54(8) . .
C5' C4' C3A' 119.54(11) . .
C4' C5' C6' 120.59(11) . .
C7' C6' C5' 121.28(11) . .
C6' C7' C7A' 118.38(11) . .
N1' C7A' C7' 126.91(10) . .
N1' C7A' C3A' 112.29(9) . .
C7' C7A' C3A' 120.77(10) . .
N1' C8' C9' 115.10(8) . .
C11' C9' C12' 109.82(9) . .
C11' C9' C10' 109.56(9) . .
C12' C9' C10' 109.36(9) . .
C11' C9' C8' 111.40(9) . .
C12' C9' C8' 110.74(8) . .
C10' C9' C8' 105.88(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag P3 2.4537(3) .
Ag P3' 2.4714(3) .
Ag Cl 2.5715(3) 2_556
Ag Cl 2.6340(3) .
Cl Ag 2.5714(3) 2_556
N1 C2 1.3549(13) .
N1 C7A 1.3919(13) .
N1 C8 1.4709(13) .
C2 P3 1.7125(11) .
P3 C3A 1.7699(11) .
C3A C4 1.4074(15) .
C3A C7A 1.4121(15) .
C4 C5 1.3777(19) .
C5 C6 1.402(2) .
C6 C7 1.3822(17) .
C7 C7A 1.4025(15) .
C8 C9 1.5392(15) .
C9 C10 1.5308(15) .
C9 C11 1.5314(16) .
C9 C12 1.5335(16) .
N1' C2' 1.3614(13) .
N1' C7A' 1.3869(13) .
N1' C8' 1.4696(13) .
C2' P3' 1.7072(11) .
P3' C3A' 1.7658(11) .
C3A' C4' 1.4087(15) .
C3A' C7A' 1.4121(15) .
C4' C5' 1.3737(18) .
C5' C6' 1.405(2) .
C6' C7' 1.3838(17) .
C7' C7A' 1.4030(15) .
C8' C9' 1.5445(15) .
C9' C11' 1.5303(15) .
C9' C12' 1.5315(15) .
C9' C10' 1.5336(15) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
P3 Ag Cl Ag -125.120(10) . 2_556
P3' Ag Cl Ag 117.864(9) . 2_556
Cl Ag Cl Ag 0.0 2_556 2_556
C7A N1 C2 P3 2.72(12) . .
C8 N1 C2 P3 179.61(8) . .
N1 C2 P3 C3A -3.07(9) . .
N1 C2 P3 Ag -143.79(7) . .
P3' Ag P3 C2 -16.85(4) . .
Cl Ag P3 C2 112.50(4) 2_556 .
Cl Ag P3 C2 -130.51(4) . .
P3' Ag P3 C3A -135.40(5) . .
Cl Ag P3 C3A -6.05(5) 2_556 .
Cl Ag P3 C3A 110.94(5) . .
C2 P3 C3A C4 -178.20(11) . .
Ag P3 C3A C4 -49.40(13) . .
C2 P3 C3A C7A 2.60(8) . .
Ag P3 C3A C7A 131.40(6) . .
C7A C3A C4 C5 -0.47(16) . .
P3 C3A C4 C5 -179.62(9) . .
C3A C4 C5 C6 0.92(18) . .
C4 C5 C6 C7 -0.60(19) . .
C5 C6 C7 C7A -0.18(18) . .
C2 N1 C7A C7 178.71(10) . .
C8 N1 C7A C7 1.96(17) . .
C2 N1 C7A C3A -0.59(13) . .
C8 N1 C7A C3A -177.35(9) . .
C6 C7 C7A N1 -178.63(10) . .
C6 C7 C7A C3A 0.62(16) . .
C4 C3A C7A N1 179.05(10) . .
P3 C3A C7A N1 -1.66(11) . .
C4 C3A C7A C7 -0.30(16) . .
P3 C3A C7A C7 178.99(8) . .
C2 N1 C8 C9 86.68(12) . .
C7A N1 C8 C9 -96.85(12) . .
N1 C8 C9 C10 -174.77(9) . .
N1 C8 C9 C11 65.43(12) . .
N1 C8 C9 C12 -56.78(12) . .
C7A' N1' C2' P3' -0.57(12) . .
C8' N1' C2' P3' -179.69(7) . .
N1' C2' P3' C3A' -0.20(8) . .
N1' C2' P3' Ag -160.17(6) . .
P3 Ag P3' C2' 12.01(5) . .
Cl Ag P3' C2' -116.76(5) 2_556 .
Cl Ag P3' C2' 139.42(5) . .
P3 Ag P3' C3A' -140.84(5) . .
Cl Ag P3' C3A' 90.39(5) 2_556 .
Cl Ag P3' C3A' -13.43(5) . .
C2' P3' C3A' C4' 177.34(11) . .
Ag P3' C3A' C4' -21.34(13) . .
C2' P3' C3A' C7A' 0.89(8) . .
Ag P3' C3A' C7A' 162.21(6) . .
C7A' C3A' C4' C5' 0.82(17) . .
P3' C3A' C4' C5' -175.37(9) . .
C3A' C4' C5' C6' -0.89(18) . .
C4' C5' C6' C7' 0.26(19) . .
C5' C6' C7' C7A' 0.44(18) . .
C2' N1' C7A' C7' -176.73(10) . .
C8' N1' C7A' C7' 2.34(17) . .
C2' N1' C7A' C3A' 1.26(13) . .
C8' N1' C7A' C3A' -179.66(9) . .
C6' C7' C7A' N1' 177.34(11) . .
C6' C7' C7A' C3A' -0.50(16) . .
C4' C3A' C7A' N1' -178.26(9) . .
P3' C3A' C7A' N1' -1.38(11) . .
C4' C3A' C7A' C7' -0.12(16) . .
P3' C3A' C7A' C7' 176.76(8) . .
C2' N1' C8' C9' -88.93(12) . .
C7A' N1' C8' C9' 92.07(12) . .
N1' C8' C9' C11' -69.96(12) . .
N1' C8' C9' C12' 52.58(12) . .
N1' C8' C9' C10' 171.02(9) . .
