#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004769.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004769
loop_
_publ_author_name
'Hibbs, D. E.'
'Hursthouse, M. B.'
'Malik, K. M. A.'
'Beckett, M. A.'
'Jones, P. W.'
_publ_section_title
;
 Iodotris(triphenylphosphine)silver(I), [Ag(PPh~3~)~3~I]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              884
_journal_page_last               887
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ag I (C18 H15 P)3]'
_chemical_formula_moiety         C~54~H~45~AgIP~3~
_chemical_formula_sum            'C54 H45 Ag I P3'
_chemical_formula_weight         1021.58
_chemical_melting_point          446.6(5)
_chemical_name_systematic
;
Iodo-tris(triphenylphosphine)silver(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90.00
_cell_angle_beta                 95.93(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.847(3)
_cell_length_b                   13.715(2)
_cell_length_c                   17.543(3)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      1.84
_cell_volume                     4510.4(13)
_computing_cell_refinement       'REFINE in MADNES'
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        'ABSMAD (Karaulov, 1992)'
_computing_molecular_graphics    'SNOOPI (Davies, 1983)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      140(2)
_diffrn_measurement_device       'Delft Instruments FAST area detector'
_diffrn_measurement_method
'Collection method: see Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18304
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.236
_refine_diff_density_min         -0.806
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.011
_refine_ls_goodness_of_fit_obs   1.096
_refine_ls_hydrogen_treatment    'H atoms: riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_restrained_S_obs      1.096
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_obs          0.0489
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0764P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1177
_refine_ls_wR_factor_obs         0.1160
_reflns_number_observed          5791
_reflns_number_total             6910
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    ka1149.cif
_[local]_cod_data_source_block   s92
_[local]_cod_cif_authors_sg_H-M  'P 21 /n'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '173-174\%C' was changed to
'446.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4510.5(12)
_cod_database_code               2004769
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I 0.0275(2) 0.0249(2) 0.0257(2) 0.00081(13) -0.00737(14) 0.00202(12)
Ag 0.0180(2) 0.0227(2) 0.0231(2) 0.00133(14) 0.00213(15) 0.00522(14)
P1 0.0195(7) 0.0176(6) 0.0187(6) 0.0007(5) 0.0018(5) 0.0007(4)
P2 0.0179(6) 0.0183(6) 0.0170(6) -0.0011(5) -0.0017(5) 0.0011(4)
P3 0.0158(6) 0.0211(6) 0.0175(6) 0.0012(5) 0.0003(5) 0.0022(5)
C111 0.019(2) 0.022(2) 0.020(2) 0.003(2) 0.003(2) 0.001(2)
C112 0.028(3) 0.024(3) 0.035(3) 0.002(2) 0.004(2) -0.003(2)
C113 0.024(3) 0.034(3) 0.048(3) -0.009(2) 0.006(2) -0.003(2)
C114 0.022(3) 0.038(3) 0.031(3) 0.000(2) 0.009(2) 0.000(2)
C115 0.028(3) 0.029(3) 0.031(3) 0.002(2) 0.006(2) -0.006(2)
C116 0.025(3) 0.023(2) 0.033(3) -0.004(2) 0.006(2) -0.005(2)
C121 0.023(3) 0.018(2) 0.026(2) 0.005(2) 0.010(2) -0.004(2)
C122 0.047(3) 0.024(3) 0.022(2) 0.005(2) -0.004(2) -0.002(2)
C123 0.070(4) 0.025(3) 0.030(3) 0.004(3) 0.012(3) 0.005(2)
C124 0.045(4) 0.023(3) 0.060(4) 0.009(3) 0.028(3) 0.010(3)
C125 0.031(3) 0.029(3) 0.083(5) -0.009(3) 0.007(3) -0.001(3)
C126 0.028(3) 0.026(3) 0.051(3) 0.004(2) -0.008(2) 0.003(2)
C131 0.025(3) 0.017(2) 0.020(2) -0.002(2) -0.003(2) 0.000(2)
C132 0.038(3) 0.022(2) 0.017(2) 0.002(2) -0.002(2) -0.002(2)
C133 0.019(3) 0.028(3) 0.034(3) -0.001(2) -0.003(2) 0.000(2)
C134 0.037(3) 0.025(2) 0.020(2) -0.002(2) -0.008(2) 0.001(2)
C135 0.049(4) 0.044(3) 0.023(3) 0.009(3) 0.007(2) -0.001(2)
C136 0.030(3) 0.044(3) 0.027(3) 0.010(2) 0.003(2) -0.002(2)
C211 0.023(3) 0.013(2) 0.018(2) -0.001(2) -0.002(2) -0.003(2)
C212 0.027(3) 0.030(3) 0.023(2) -0.003(2) 0.002(2) 0.007(2)
C213 0.020(3) 0.037(3) 0.039(3) 0.004(2) -0.004(2) 0.008(2)
C214 0.022(3) 0.038(3) 0.035(3) -0.001(2) 0.009(2) 0.001(2)
C215 0.028(3) 0.037(3) 0.028(3) -0.001(2) 0.007(2) 0.009(2)
C216 0.023(3) 0.031(3) 0.021(2) 0.002(2) 0.000(2) 0.003(2)
C221 0.022(3) 0.018(2) 0.015(2) 0.000(2) -0.004(2) 0.004(2)
C222 0.022(3) 0.019(2) 0.022(2) -0.001(2) -0.002(2) 0.006(2)
C223 0.025(3) 0.028(2) 0.019(2) 0.006(2) 0.003(2) 0.006(2)
C224 0.026(3) 0.021(2) 0.017(2) 0.004(2) -0.005(2) -0.001(2)
C225 0.016(3) 0.027(3) 0.030(3) -0.005(2) -0.004(2) -0.002(2)
C226 0.019(3) 0.027(2) 0.021(2) 0.000(2) 0.003(2) 0.001(2)
C231 0.018(3) 0.027(2) 0.016(2) -0.004(2) -0.002(2) 0.004(2)
C232 0.070(4) 0.024(3) 0.030(3) -0.007(3) -0.022(3) 0.002(2)
C233 0.086(5) 0.038(3) 0.033(3) -0.025(3) -0.033(3) 0.012(3)
C234 0.029(3) 0.060(4) 0.035(3) -0.011(3) -0.016(2) 0.021(3)
C235 0.062(4) 0.046(3) 0.042(3) 0.023(3) -0.011(3) 0.010(3)
C236 0.061(4) 0.036(3) 0.035(3) 0.017(3) -0.012(3) 0.000(2)
C311 0.020(3) 0.021(2) 0.014(2) -0.001(2) -0.003(2) 0.000(2)
C312 0.025(3) 0.024(2) 0.026(2) 0.000(2) 0.005(2) 0.005(2)
C313 0.030(3) 0.024(3) 0.036(3) 0.000(2) -0.007(2) 0.003(2)
C314 0.038(3) 0.023(3) 0.025(3) -0.009(2) -0.004(2) 0.005(2)
C315 0.032(3) 0.035(3) 0.023(2) -0.009(2) 0.006(2) 0.001(2)
C316 0.025(3) 0.024(2) 0.027(2) -0.001(2) 0.005(2) 0.001(2)
C321 0.018(2) 0.019(2) 0.017(2) -0.001(2) 0.002(2) 0.003(2)
C322 0.020(3) 0.025(2) 0.021(2) -0.002(2) -0.002(2) 0.006(2)
C323 0.033(3) 0.031(3) 0.015(2) -0.007(2) -0.001(2) 0.001(2)
C324 0.036(3) 0.019(2) 0.019(2) -0.007(2) 0.009(2) 0.000(2)
C325 0.023(3) 0.025(2) 0.029(3) 0.003(2) 0.009(2) 0.001(2)
C326 0.021(3) 0.024(2) 0.022(2) -0.004(2) 0.000(2) 0.000(2)
C331 0.017(3) 0.030(2) 0.013(2) 0.004(2) 0.001(2) -0.004(2)
C332 0.022(3) 0.026(2) 0.025(2) 0.001(2) 0.001(2) 0.002(2)
C333 0.036(3) 0.036(3) 0.022(2) 0.009(2) 0.001(2) 0.008(2)
C334 0.025(3) 0.046(3) 0.027(3) 0.011(2) -0.008(2) -0.006(2)
C335 0.021(3) 0.041(3) 0.032(3) -0.004(2) -0.003(2) -0.006(2)
C336 0.022(3) 0.027(3) 0.027(3) -0.001(2) -0.001(2) 0.003(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
I -0.10392(2) 0.27263(2) 0.10978(2) 0.02674(13) Uani d . 1 I
Ag -0.00064(2) 0.19352(2) 0.22461(2) 0.02126(13) Uani d . 1 Ag
P1 0.00177(6) 0.31952(8) 0.34172(6) 0.0186(3) Uani d . 1 P
P2 -0.04150(6) 0.02193(8) 0.25713(6) 0.0180(3) Uani d . 1 P
P3 0.11810(6) 0.20491(8) 0.16940(6) 0.0183(3) Uani d . 1 P
C111 -0.0865(2) 0.3395(3) 0.3727(2) 0.0201(10) Uani d . 1 C
C112 -0.1378(3) 0.2671(3) 0.3608(3) 0.0290(11) Uani d . 1 C
H112 -0.1271(3) 0.2102(3) 0.3355(3) 0.035 Uiso calc R 1 H
C113 -0.2040(3) 0.2775(4) 0.3855(3) 0.0351(13) Uani d . 1 C
H113 -0.2369(3) 0.2269(4) 0.3788(3) 0.042 Uiso calc R 1 H
C114 -0.2220(3) 0.3628(4) 0.4203(3) 0.0298(11) Uani d . 1 C
H114 -0.2671(3) 0.3702(4) 0.4367(3) 0.036 Uiso calc R 1 H
C115 -0.1726(3) 0.4370(4) 0.4307(3) 0.0293(11) Uani d . 1 C
H115 -0.1848(3) 0.4951(4) 0.4535(3) 0.035 Uiso calc R 1 H
C116 -0.1050(3) 0.4262(3) 0.4075(3) 0.0267(11) Uani d . 1 C
H116 -0.0720(3) 0.4765(3) 0.4151(3) 0.032 Uiso calc R 1 H
C121 0.0239(2) 0.4432(3) 0.3128(2) 0.0217(10) Uani d . 1 C
C122 -0.0174(3) 0.4806(3) 0.2492(3) 0.0313(12) Uani d . 1 C
H122 -0.0542(3) 0.4433(3) 0.2248(3) 0.038 Uiso calc R 1 H
C123 -0.0041(3) 0.5728(4) 0.2222(3) 0.0409(14) Uani d . 1 C
H123 -0.0316(3) 0.5965(4) 0.1791(3) 0.049 Uiso calc R 1 H
C124 0.0484(3) 0.6289(4) 0.2575(3) 0.0410(14) Uani d . 1 C
H124 0.0567(3) 0.6911(4) 0.2392(3) 0.049 Uiso calc R 1 H
C125 0.0897(3) 0.5933(4) 0.3210(4) 0.048(2) Uani d . 1 C
H125 0.1264(3) 0.6313(4) 0.3449(4) 0.057 Uiso calc R 1 H
C126 0.0769(3) 0.5009(3) 0.3495(3) 0.0358(13) Uani d . 1 C
H126 0.1039(3) 0.4781(3) 0.3932(3) 0.043 Uiso calc R 1 H
C131 0.0594(3) 0.3047(3) 0.4327(2) 0.0209(10) Uani d . 1 C
C132 0.1292(3) 0.2807(3) 0.4301(3) 0.0262(11) Uani d . 1 C
H132 0.1461(3) 0.2707(3) 0.3827(3) 0.031 Uiso calc R 1 H
C133 0.1763(3) 0.2706(3) 0.4965(3) 0.0275(11) Uani d . 1 C
H133 0.2240(3) 0.2554(3) 0.4934(3) 0.033 Uiso calc R 1 H
C134 0.1507(3) 0.2836(3) 0.5674(3) 0.0281(12) Uani d . 1 C
H134 0.1813(3) 0.2767(3) 0.6122(3) 0.034 Uiso calc R 1 H
C135 0.0805(3) 0.3065(4) 0.5711(3) 0.0384(13) Uani d . 1 C
H135 0.0635(3) 0.3155(4) 0.6185(3) 0.046 Uiso calc R 1 H
C136 0.0342(3) 0.3165(4) 0.5042(3) 0.0338(12) Uani d . 1 C
H136 -0.0136(3) 0.3311(4) 0.5072(3) 0.041 Uiso calc R 1 H
C211 -0.1331(2) 0.0145(3) 0.2837(2) 0.0186(10) Uani d . 1 C
C212 -0.1857(3) 0.0659(3) 0.2384(3) 0.0266(11) Uani d . 1 C
H212 -0.1735(3) 0.1055(3) 0.1987(3) 0.032 Uiso calc R 1 H
C213 -0.2566(3) 0.0577(4) 0.2530(3) 0.0327(12) Uani d . 1 C
H213 -0.2918(3) 0.0917(4) 0.2229(3) 0.039 Uiso calc R 1 H
C214 -0.2750(3) -0.0007(4) 0.3120(3) 0.0314(12) Uani d . 1 C
H214 -0.3224(3) -0.0062(4) 0.3216(3) 0.038 Uiso calc R 1 H
C215 -0.2228(3) -0.0505(4) 0.3563(3) 0.0309(12) Uani d . 1 C
H215 -0.2351(3) -0.0892(4) 0.3964(3) 0.037 Uiso calc R 1 H
C216 -0.1521(3) -0.0439(3) 0.3422(2) 0.0251(10) Uani d . 1 C
H216 -0.1173(3) -0.0788(3) 0.3722(2) 0.030 Uiso calc R 1 H
C221 -0.0396(2) -0.0816(3) 0.1912(2) 0.0189(10) Uani d . 1 C
C222 0.0208(2) -0.0948(3) 0.1524(2) 0.0213(10) Uani d . 1 C
H222 0.0589(2) -0.0517(3) 0.1610(2) 0.026 Uiso calc R 1 H
C223 0.0246(3) -0.1707(3) 0.1017(2) 0.0237(10) Uani d . 1 C
H223 0.0651(3) -0.1786(3) 0.0761(2) 0.028 Uiso calc R 1 H
C224 -0.0325(3) -0.2360(3) 0.0888(2) 0.0220(10) Uani d . 1 C
H224 -0.0302(3) -0.2875(3) 0.0546(2) 0.026 Uiso calc R 1 H
C225 -0.0918(3) -0.2234(3) 0.1270(3) 0.0249(11) Uani d . 1 C
H225 -0.1298(3) -0.2666(3) 0.1182(3) 0.030 Uiso calc R 1 H
C226 -0.0961(2) -0.1481(3) 0.1779(2) 0.0224(10) Uani d . 1 C
H226 -0.1366(2) -0.1412(3) 0.2037(2) 0.027 Uiso calc R 1 H
C231 0.0142(2) -0.0216(3) 0.3419(2) 0.0206(10) Uani d . 1 C
C232 0.0385(3) 0.0473(4) 0.3963(3) 0.0433(15) Uani d . 1 C
H232 0.0242(3) 0.1119(4) 0.3898(3) 0.052 Uiso calc R 1 H
C233 0.0837(4) 0.0207(4) 0.4600(3) 0.055(2) Uani d . 1 C
H233 0.0995(4) 0.0678(4) 0.4960(3) 0.066 Uiso calc R 1 H
C234 0.1051(3) -0.0727(4) 0.4707(3) 0.0426(14) Uani d . 1 C
H234 0.1355(3) -0.0901(4) 0.5137(3) 0.051 Uiso calc R 1 H
C235 0.0814(3) -0.1416(4) 0.4173(3) 0.051(2) Uani d . 1 C
H235 0.0955(3) -0.2062(4) 0.4243(3) 0.061 Uiso calc R 1 H
C236 0.0369(3) -0.1159(4) 0.3536(3) 0.0453(15) Uani d . 1 C
H236 0.0219(3) -0.1634(4) 0.3176(3) 0.054 Uiso calc R 1 H
C311 0.1317(2) 0.3107(3) 0.1085(2) 0.0187(10) Uani d . 1 C
C312 0.0836(3) 0.3873(3) 0.1082(2) 0.0244(10) Uani d . 1 C
H312 0.0474(3) 0.3856(3) 0.1404(2) 0.029 Uiso calc R 1 H
C313 0.0893(3) 0.4664(3) 0.0599(3) 0.0305(12) Uani d . 1 C
H313 0.0573(3) 0.5180(3) 0.0604(3) 0.037 Uiso calc R 1 H
C314 0.1422(3) 0.4689(3) 0.0112(3) 0.0292(12) Uani d . 1 C
H314 0.1453(3) 0.5214(3) -0.0219(3) 0.035 Uiso calc R 1 H
C315 0.1905(3) 0.3930(4) 0.0116(3) 0.0298(12) Uani d . 1 C
H315 0.2269(3) 0.3951(4) -0.0204(3) 0.036 Uiso calc R 1 H
C316 0.1850(3) 0.3138(3) 0.0597(3) 0.0250(11) Uani d . 1 C
H316 0.2172(3) 0.2624(3) 0.0591(3) 0.030 Uiso calc R 1 H
C321 0.1423(2) 0.1039(3) 0.1092(2) 0.0178(9) Uani d . 1 C
C322 0.0930(2) 0.0774(3) 0.0480(2) 0.0222(10) Uani d . 1 C
H322 0.0497(2) 0.1102(3) 0.0398(2) 0.027 Uiso calc R 1 H
C323 0.1082(3) 0.0026(3) -0.0008(2) 0.0269(11) Uani d . 1 C
H323 0.0754(3) -0.0138(3) -0.0421(2) 0.032 Uiso calc R 1 H
C324 0.1713(3) -0.0473(3) 0.0115(2) 0.0242(11) Uani d . 1 C
H324 0.1811(3) -0.0977(3) -0.0213(2) 0.029 Uiso calc R 1 H
C325 0.2198(3) -0.0229(3) 0.0720(3) 0.0250(11) Uani d . 1 C
H325 0.2622(3) -0.0577(3) 0.0806(3) 0.030 Uiso calc R 1 H
C326 0.2063(2) 0.0530(3) 0.1207(2) 0.0225(10) Uani d . 1 C
H326 0.2400(2) 0.0699(3) 0.1610(2) 0.027 Uiso calc R 1 H
C331 0.1925(2) 0.2052(3) 0.2438(2) 0.0201(10) Uani d . 1 C
C332 0.1972(2) 0.1270(3) 0.2953(2) 0.0244(10) Uani d . 1 C
H332 0.1625(2) 0.0785(3) 0.2905(2) 0.029 Uiso calc R 1 H
C333 0.2528(3) 0.1207(4) 0.3531(3) 0.0313(12) Uani d . 1 C
H333 0.2558(3) 0.0676(4) 0.3862(3) 0.038 Uiso calc R 1 H
C334 0.3034(3) 0.1928(4) 0.3616(3) 0.0335(12) Uani d . 1 C
H334 0.3409(3) 0.1881(4) 0.4003(3) 0.040 Uiso calc R 1 H
C335 0.2992(3) 0.2719(4) 0.3132(3) 0.0316(12) Uani d . 1 C
H335 0.3331(3) 0.3213(4) 0.3200(3) 0.038 Uiso calc R 1 H
C336 0.2437(3) 0.2781(3) 0.2534(3) 0.0255(11) Uani d . 1 C
H336 0.2413(3) 0.3311(3) 0.2201(3) 0.031 Uiso calc R 1 H
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'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 '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_publ_flag
P3 Ag P2 116.10(4) y
P3 Ag P1 107.91(4) y
P2 Ag P1 113.80(4) y
P3 Ag I 105.69(3) y
P2 Ag I 107.86(3) y
P1 Ag I 104.54(3) y
C111 P1 C121 100.6(2) y
C111 P1 C131 103.4(2) y
C121 P1 C131 102.2(2) y
C111 P1 Ag 112.42(14) y
C121 P1 Ag 111.75(14) y
C131 P1 Ag 123.59(14) y
C231 P2 C221 102.3(2) y
C231 P2 C211 104.5(2) y
C221 P2 C211 101.4(2) y
C231 P2 Ag 108.73(14) y
C221 P2 Ag 123.04(14) y
C211 P2 Ag 114.84(13) y
C331 P3 C321 101.4(2) y
C331 P3 C311 105.8(2) y
C321 P3 C311 101.8(2) y
C331 P3 Ag 111.88(15) y
C321 P3 Ag 117.21(14) y
C311 P3 Ag 116.9(2) y
C112 C111 C116 118.2(4) ?
C112 C111 P1 119.4(3) ?
C116 C111 P1 122.3(3) ?
C113 C112 C111 121.4(4) ?
C113 C112 H112 119.3(3) ?
C111 C112 H112 119.3(3) ?
C112 C113 C114 120.2(5) ?
C112 C113 H113 119.9(3) ?
C114 C113 H113 119.9(3) ?
C115 C114 C113 119.4(5) ?
C115 C114 H114 120.3(3) ?
C113 C114 H114 120.3(3) ?
C114 C115 C116 120.7(4) ?
C114 C115 H115 119.6(3) ?
C116 C115 H115 119.6(3) ?
C115 C116 C111 119.9(4) ?
C115 C116 H116 120.0(3) ?
C111 C116 H116 120.0(3) ?
C126 C121 C122 118.7(4) ?
C126 C121 P1 125.2(4) ?
C122 C121 P1 116.1(4) ?
C123 C122 C121 120.4(5) ?
C123 C122 H122 119.8(3) ?
C121 C122 H122 119.8(3) ?
C124 C123 C122 120.9(5) ?
C124 C123 H123 119.6(3) ?
C122 C123 H123 119.6(3) ?
C123 C124 C125 119.6(5) ?
C123 C124 H124 120.2(3) ?
C125 C124 H124 120.2(3) ?
C124 C125 C126 120.4(5) ?
C124 C125 H125 119.8(3) ?
C126 C125 H125 119.8(3) ?
C121 C126 C125 120.0(5) ?
C121 C126 H126 120.0(3) ?
C125 C126 H126 120.0(3) ?
C132 C131 C136 118.5(4) ?
C132 C131 P1 118.8(3) ?
C136 C131 P1 122.7(4) ?
C131 C132 C133 121.9(4) ?
C131 C132 H132 119.0(3) ?
C133 C132 H132 119.0(3) ?
C134 C133 C132 119.0(5) ?
C134 C133 H133 120.5(3) ?
C132 C133 H133 120.5(3) ?
C135 C134 C133 119.9(4) ?
C135 C134 H134 120.1(3) ?
C133 C134 H134 120.1(3) ?
C134 C135 C136 120.4(5) ?
C134 C135 H135 119.8(3) ?
C136 C135 H135 119.8(3) ?
C135 C136 C131 120.2(5) ?
C135 C136 H136 119.9(3) ?
C131 C136 H136 119.9(3) ?
C216 C211 C212 119.6(4) ?
C216 C211 P2 123.0(3) ?
C212 C211 P2 117.3(3) ?
C213 C212 C211 119.6(4) ?
C213 C212 H212 120.2(3) ?
C211 C212 H212 120.2(3) ?
C214 C213 C212 120.4(4) ?
C214 C213 H213 119.8(3) ?
C212 C213 H213 119.8(3) ?
C215 C214 C213 119.5(5) ?
C215 C214 H214 120.2(3) ?
C213 C214 H214 120.2(3) ?
C214 C215 C216 120.9(4) ?
C214 C215 H215 119.5(3) ?
C216 C215 H215 119.5(3) ?
C211 C216 C215 120.0(4) ?
C211 C216 H216 120.0(3) ?
C215 C216 H216 120.0(3) ?
C222 C221 C226 118.5(4) ?
C222 C221 P2 118.5(3) ?
C226 C221 P2 122.9(3) ?
C223 C222 C221 120.8(4) ?
C223 C222 H222 119.6(3) ?
C221 C222 H222 119.6(3) ?
C222 C223 C224 119.9(4) ?
C222 C223 H223 120.1(3) ?
C224 C223 H223 120.1(3) ?
C225 C224 C223 119.4(4) ?
C225 C224 H224 120.3(3) ?
C223 C224 H224 120.3(3) ?
C226 C225 C224 121.2(4) ?
C226 C225 H225 119.4(3) ?
C224 C225 H225 119.4(3) ?
C225 C226 C221 120.1(4) ?
C225 C226 H226 119.9(3) ?
C221 C226 H226 119.9(3) ?
C236 C231 C232 117.6(4) ?
C236 C231 P2 125.0(4) ?
C232 C231 P2 117.2(3) ?
C233 C232 C231 120.6(5) ?
C233 C232 H232 119.7(3) ?
C231 C232 H232 119.7(3) ?
C234 C233 C232 120.8(5) ?
C234 C233 H233 119.6(3) ?
C232 C233 H233 119.6(3) ?
C233 C234 C235 119.1(5) ?
C233 C234 H234 120.5(3) ?
C235 C234 H234 120.5(3) ?
C236 C235 C234 120.6(5) ?
C236 C235 H235 119.7(3) ?
C234 C235 H235 119.7(3) ?
C235 C236 C231 121.3(5) ?
C235 C236 H236 119.4(3) ?
C231 C236 H236 119.4(3) ?
C312 C311 C316 119.2(4) ?
C312 C311 P3 118.1(3) ?
C316 C311 P3 122.5(3) ?
C313 C312 C311 120.2(4) ?
C313 C312 H312 119.9(3) ?
C311 C312 H312 119.9(3) ?
C314 C313 C312 120.3(5) ?
C314 C313 H313 119.9(3) ?
C312 C313 H313 119.9(3) ?
C313 C314 C315 119.8(4) ?
C313 C314 H314 120.1(3) ?
C315 C314 H314 120.1(3) ?
C316 C315 C314 120.1(4) ?
C316 C315 H315 119.9(3) ?
C314 C315 H315 119.9(3) ?
C315 C316 C311 120.3(4) ?
C315 C316 H316 119.8(3) ?
C311 C316 H316 119.8(3) ?
C322 C321 C326 118.8(4) ?
C322 C321 P3 117.1(3) ?
C326 C321 P3 124.1(3) ?
C321 C322 C323 120.3(4) ?
C321 C322 H322 119.8(3) ?
C323 C322 H322 119.8(3) ?
C322 C323 C324 120.3(4) ?
C322 C323 H323 119.9(3) ?
C324 C323 H323 119.9(3) ?
C325 C324 C323 120.0(4) ?
C325 C324 H324 120.0(3) ?
C323 C324 H324 120.0(3) ?
C324 C325 C326 120.7(4) ?
C324 C325 H325 119.7(3) ?
C326 C325 H325 119.7(3) ?
C325 C326 C321 119.9(4) ?
C325 C326 H326 120.1(3) ?
C321 C326 H326 120.1(2) ?
C336 C331 C332 118.5(4) ?
C336 C331 P3 124.4(3) ?
C332 C331 P3 117.1(3) ?
C333 C332 C331 120.9(4) ?
C333 C332 H332 119.5(3) ?
C331 C332 H332 119.5(3) ?
C332 C333 C334 120.0(4) ?
C332 C333 H333 120.0(3) ?
C334 C333 H333 120.0(3) ?
C335 C334 C333 120.5(5) ?
C335 C334 H334 119.8(3) ?
C333 C334 H334 119.8(3) ?
C334 C335 C336 119.9(5) ?
C334 C335 H335 120.0(3) ?
C336 C335 H335 120.0(3) ?
C331 C336 C335 120.1(4) ?
C331 C336 H336 119.9(3) ?
C335 C336 H336 119.9(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
I Ag 2.8660(11) y
Ag P3 2.5335(14) y
Ag P2 2.5589(12) y
Ag P1 2.6814(12) y
P1 C111 1.823(5) y
P1 C121 1.831(4) y
P1 C131 1.846(4) y
P2 C231 1.829(4) y
P2 C221 1.834(4) y
P2 C211 1.836(5) y
P3 C331 1.814(4) y
P3 C321 1.829(4) y
P3 C311 1.835(4) y
C111 C112 1.387(7) ?
C111 C116 1.397(6) ?
C112 C113 1.370(7) ?
C112 H112 0.93 ?
C113 C114 1.378(7) ?
C113 H113 0.93 ?
C114 C115 1.380(7) ?
C114 H114 0.93 ?
C115 C116 1.384(7) ?
C115 H115 0.93 ?
C116 H116 0.93 ?
C121 C126 1.380(7) ?
C121 C122 1.390(6) ?
C122 C123 1.383(7) ?
C122 H122 0.93 ?
C123 C124 1.353(8) ?
C123 H123 0.93 ?
C124 C125 1.380(8) ?
C124 H124 0.93 ?
C125 C126 1.393(7) ?
C125 H125 0.93 ?
C126 H126 0.93 ?
C131 C132 1.363(7) ?
C131 C136 1.396(7) ?
C132 C133 1.396(7) ?
C132 H132 0.93 ?
C133 C134 1.390(7) ?
C133 H133 0.93 ?
C134 C135 1.369(7) ?
C134 H134 0.93 ?
C135 C136 1.395(7) ?
C135 H135 0.93 ?
C136 H136 0.93 ?
C211 C216 1.378(6) ?
C211 C212 1.397(6) ?
C212 C213 1.390(7) ?
C212 H212 0.93 ?
C213 C214 1.381(7) ?
C213 H213 0.93 ?
C214 C215 1.371(7) ?
C214 H214 0.93 ?
C215 C216 1.384(7) ?
C215 H215 0.93 ?
C216 H216 0.93 ?
C221 C222 1.397(6) ?
C221 C226 1.404(6) ?
C222 C223 1.377(6) ?
C222 H222 0.93 ?
C223 C224 1.401(6) ?
C223 H223 0.93 ?
C224 C225 1.373(7) ?
C224 H224 0.93 ?
C225 C226 1.374(6) ?
C225 H225 0.93 ?
C226 H226 0.93 ?
C231 C236 1.371(7) ?
C231 C232 1.387(6) ?
C232 C233 1.383(7) ?
C232 H232 0.93 ?
C233 C234 1.351(8) ?
C233 H233 0.93 ?
C234 C235 1.373(8) ?
C234 H234 0.93 ?
C235 C236 1.371(7) ?
C235 H235 0.93 ?
C236 H236 0.93 ?
C311 C312 1.387(6) ?
C311 C316 1.387(6) ?
C312 C313 1.388(6) ?
C312 H312 0.93 ?
C313 C314 1.378(7) ?
C313 H313 0.93 ?
C314 C315 1.383(7) ?
C314 H314 0.93 ?
C315 C316 1.386(7) ?
C315 H315 0.93 ?
C316 H316 0.93 ?
C321 C322 1.393(6) ?
C321 C326 1.390(6) ?
C322 C323 1.386(6) ?
C322 H322 0.93 ?
C323 C324 1.369(7) ?
C323 H323 0.93 ?
C324 C325 1.369(6) ?
C324 H324 0.93 ?
C325 C326 1.387(6) ?
C325 H325 0.93 ?
C326 H326 0.93 ?
C331 C336 1.388(7) ?
C331 C332 1.400(6) ?
C332 C333 1.383(6) ?
C332 H332 0.93 ?
C333 C334 1.371(7) ?
C333 H333 0.93 ?
C334 C335 1.375(7) ?
C334 H334 0.93 ?
C335 C336 1.406(7) ?
C335 H335 0.93 ?
C336 H336 0.93 ?
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
P3 Ag P1 C111 166.85(15)
P2 Ag P1 C111 -62.8(2)
I Ag P1 C111 54.67(15)
P3 Ag P1 C121 54.5(2)
P2 Ag P1 C121 -175.1(2)
I Ag P1 C121 -57.6(2)
P3 Ag P1 C131 -68.0(2)
P2 Ag P1 C131 62.4(2)
I Ag P1 C131 179.8(2)
P3 Ag P2 C231 71.8(2)
P1 Ag P2 C231 -54.4(2)
I Ag P2 C231 -169.87(15)
P3 Ag P2 C221 -47.4(2)
P1 Ag P2 C221 -173.6(2)
I Ag P2 C221 70.9(2)
P3 Ag P2 C211 -171.51(14)
P1 Ag P2 C211 62.3(2)
I Ag P2 C211 -53.19(15)
P2 Ag P3 C331 -83.5(2)
P1 Ag P3 C331 45.6(2)
I Ag P3 C331 157.0(2)
P2 Ag P3 C321 32.9(2)
P1 Ag P3 C321 162.03(15)
I Ag P3 C321 -86.6(2)
P2 Ag P3 C311 154.20(15)
P1 Ag P3 C311 -76.7(2)
I Ag P3 C311 34.7(2)
C121 P1 C111 C112 145.6(4)
C131 P1 C111 C112 -109.0(4)
Ag P1 C111 C112 26.5(4)
C121 P1 C111 C116 -33.6(4)
C131 P1 C111 C116 71.8(4)
Ag P1 C111 C116 -152.7(3)
C116 C111 C112 C113 -3.1(7)
P1 C111 C112 C113 177.7(4)
C111 C112 C113 C114 2.7(8)
C112 C113 C114 C115 -0.6(8)
C113 C114 C115 C116 -1.0(7)
C114 C115 C116 C111 0.5(7)
C112 C111 C116 C115 1.5(7)
P1 C111 C116 C115 -179.3(3)
C111 P1 C121 C126 112.4(4)
C131 P1 C121 C126 6.0(5)
Ag P1 C121 C126 -128.0(4)
C111 P1 C121 C122 -66.6(4)
C131 P1 C121 C122 -173.0(4)
Ag P1 C121 C122 52.9(4)
C126 C121 C122 C123 1.9(7)
P1 C121 C122 C123 -179.0(4)
C121 C122 C123 C124 -1.1(8)
C122 C123 C124 C125 0.7(8)
C123 C124 C125 C126 -1.1(8)
C122 C121 C126 C125 -2.3(7)
P1 C121 C126 C125 178.6(4)
C124 C125 C126 C121 2.0(8)
C111 P1 C131 C132 174.9(3)
C121 P1 C131 C132 -80.9(4)
Ag P1 C131 C132 45.9(4)
C111 P1 C131 C136 -4.7(4)
C121 P1 C131 C136 99.5(4)
Ag P1 C131 C136 -133.7(3)
C136 C131 C132 C133 -2.0(7)
P1 C131 C132 C133 178.4(3)
C131 C132 C133 C134 1.3(7)
C132 C133 C134 C135 -0.4(7)
C133 C134 C135 C136 0.3(7)
C134 C135 C136 C131 -1.0(8)
C132 C131 C136 C135 1.8(7)
P1 C131 C136 C135 -178.6(4)
C231 P2 C211 C216 -20.4(4)
C221 P2 C211 C216 85.6(4)
Ag P2 C211 C216 -139.5(3)
C231 P2 C211 C212 163.9(3)
C221 P2 C211 C212 -90.1(3)
Ag P2 C211 C212 44.8(4)
C216 C211 C212 C213 0.0(6)
P2 C211 C212 C213 175.9(4)
C211 C212 C213 C214 0.2(7)
C212 C213 C214 C215 0.1(7)
C213 C214 C215 C216 -0.7(7)
C212 C211 C216 C215 -0.6(6)
P2 C211 C216 C215 -176.2(3)
C214 C215 C216 C211 0.9(7)
C231 P2 C221 C222 -78.2(3)
C211 P2 C221 C222 174.0(3)
Ag P2 C221 C222 44.1(4)
C231 P2 C221 C226 101.8(4)
C211 P2 C221 C226 -6.0(4)
Ag P2 C221 C226 -135.9(3)
C226 C221 C222 C223 0.7(6)
P2 C221 C222 C223 -179.3(3)
C221 C222 C223 C224 -0.2(6)
C222 C223 C224 C225 0.0(6)
C223 C224 C225 C226 -0.2(7)
C224 C225 C226 C221 0.7(7)
C222 C221 C226 C225 -0.9(6)
P2 C221 C226 C225 179.1(3)
C221 P2 C231 C236 -11.5(5)
C211 P2 C231 C236 93.8(5)
Ag P2 C231 C236 -143.0(4)
C221 P2 C231 C232 164.6(4)
C211 P2 C231 C232 -90.1(4)
Ag P2 C231 C232 33.0(4)
C236 C231 C232 C233 -0.4(9)
P2 C231 C232 C233 -176.8(5)
C231 C232 C233 C234 0.0(10)
C232 C233 C234 C235 0.0(10)
C233 C234 C235 C236 0.5(10)
C234 C235 C236 C231 -0.9(10)
C232 C231 C236 C235 0.9(9)
P2 C231 C236 C235 176.9(5)
C331 P3 C311 C312 -112.8(4)
C321 P3 C311 C312 141.6(3)
Ag P3 C311 C312 12.6(4)
C331 P3 C311 C316 71.5(4)
C321 P3 C311 C316 -34.1(4)
Ag P3 C311 C316 -163.2(3)
C316 C311 C312 C313 -0.5(7)
P3 C311 C312 C313 -176.4(3)
C311 C312 C313 C314 0.9(7)
C312 C313 C314 C315 -1.3(7)
C313 C314 C315 C316 1.4(7)
C314 C315 C316 C311 -1.0(7)
C312 C311 C316 C315 0.6(7)
P3 C311 C316 C315 176.3(3)
C331 P3 C321 C322 175.2(3)
C311 P3 C321 C322 -75.8(4)
Ag P3 C321 C322 53.1(4)
C331 P3 C321 C326 -5.1(4)
C311 P3 C321 C326 104.0(4)
Ag P3 C321 C326 -127.1(3)
C326 C321 C322 C323 -0.8(6)
P3 C321 C322 C323 179.0(3)
C321 C322 C323 C324 1.2(7)
C322 C323 C324 C325 -0.3(7)
C323 C324 C325 C326 -0.9(7)
C324 C325 C326 C321 1.3(7)
C322 C321 C326 C325 -0.4(6)
P3 C321 C326 C325 179.8(3)
C321 P3 C331 C336 111.2(4)
C311 P3 C331 C336 5.3(4)
Ag P3 C331 C336 -123.1(4)
C321 P3 C331 C332 -69.8(4)
C311 P3 C331 C332 -175.7(3)
Ag P3 C331 C332 55.9(4)
C336 C331 C332 C333 -1.8(7)
P3 C331 C332 C333 179.1(4)
C331 C332 C333 C334 1.3(7)
C332 C333 C334 C335 0.4(7)
C333 C334 C335 C336 -1.6(8)
C332 C331 C336 C335 0.7(7)
P3 C331 C336 C335 179.7(4)
C334 C335 C336 C331 1.0(7)