data_4300813
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
loop_
_publ_author_name
'Sanghoon Kim'
'Jong Seung Kim'
'Sung Kuk Kim'
'H-Hwan Suh'
'Sang Ook Kang'
'Jaejung Ko'
_publ_section_title
;
Two Organometallic Fragments Inclusion Inside a 1,3-Alternate
Calix[4]arene Tetraphosphane:
Evidence for Transition Metal-Arene Interaction through the Cavity
;
_chemical_formula_sum  'C86 H80 Ag2 B2 Cl4 F8 O4 P4'
_chemical_formula_weight  1832.54
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a  18.7622(14)
_cell_length_b  13.7204(10)
_cell_length_c  32.702(2)
_cell_angle_alpha  90.00
_cell_angle_beta  97.9780(10)
_cell_angle_gamma  90.00
_cell_volume  8336.9(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.460
_diffrn_ambient_temperature  293(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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.3921(3) 0.2999(4) 0.05268(17) 0.298(3) Uani 1 1 d . . .
Cl2 Cl 0.4390(3) 0.1076(4) 0.05589(18) 0.295(3) Uani 1 1 d . . .
CC C 0.4482(10) 0.2236(14) 0.0777(4) 0.297(12) Uani 1 1 d . . .
HC1 H 0.4396 0.2204 0.1063 0.356 Uiso 1 1 calc R . .
HC2 H 0.4970 0.2466 0.0774 0.356 Uiso 1 1 calc R . .
Ag Ag 0.08221(2) 0.26246(3) 0.153329(13) 0.06371(17) Uani 1 1 d . . .
P1 P 0.03920(7) 0.12893(9) 0.10742(4) 0.0481(3) Uani 1 1 d . . .
P2 P 0.18581(7) 0.36898(8) 0.16803(4) 0.0454(3) Uani 1 1 d . . .
O1 O 0.11398(15) 0.37545(19) 0.25019(9) 0.0431(7) Uani 1 1 d . . .
O2 O 0.04684(16) 0.12209(19) 0.31691(9) 0.0447(7) Uani 1 1 d . . .
B B 0.1012(4) 0.7594(5) 0.1672(3) 0.076(2) Uani 1 1 d . . .
F1 F 0.0957(3) 0.6769(3) 0.18610(18) 0.156(2) Uani 1 1 d . . .
F2 F 0.1599(2) 0.8115(4) 0.18690(19) 0.1560(19) Uani 1 1 d . . .
F3 F 0.0470(2) 0.8203(3) 0.17077(17) 0.1325(17) Uani 1 1 d . . .
F4 F 0.1152(5) 0.7512(4) 0.12926(19) 0.220(4) Uani 1 1 d . . .
C1 C 0.1181(3) 0.0730(4) 0.09105(15) 0.0539(12) Uani 1 1 d . . .
C2 C 0.1519(3) 0.1199(4) 0.06123(18) 0.0736(16) Uani 1 1 d . . .
H2 H 0.1311 0.1748 0.0478 0.088 Uiso 1 1 calc R . .
C3 C 0.2178(4) 0.0837(6) 0.0516(2) 0.093(2) Uani 1 1 d . . .
H3 H 0.2412 0.1157 0.0321 0.112 Uiso 1 1 calc R . .
C4 C 0.2477(4) 0.0019(6) 0.0705(2) 0.098(2) Uani 1 1 d . . .
H4 H 0.2908 -0.0221 0.0637 0.117 Uiso 1 1 calc R . .
C5 C 0.2146(4) -0.0447(5) 0.0995(2) 0.0860(19) Uani 1 1 d . . .
H5 H 0.2351 -0.1006 0.1122 0.103 Uiso 1 1 calc R . .
C6 C 0.1505(3) -0.0094(4) 0.11005(17) 0.0687(15) Uani 1 1 d . . .
H6 H 0.1288 -0.0413 0.1302 0.082 Uiso 1 1 calc R . .
C7 C -0.0154(3) 0.1631(3) 0.05959(14) 0.0528(12) Uani 1 1 d . . .
C8 C -0.0239(4) 0.2584(4) 0.04799(18) 0.0778(18) Uani 1 1 d . . .
H8 H -0.0016 0.3065 0.0652 0.093 Uiso 1 1 calc R . .
C9 C -0.0650(5) 0.2854(5) 0.0112(2) 0.107(3) Uani 1 1 d . . .
H9 H -0.0701 0.3509 0.0040 0.128 Uiso 1 1 calc R . .
C10 C -0.0974(5) 0.2167(7) -0.0139(2) 0.119(3) Uani 1 1 d . . .
H10 H -0.1256 0.2348 -0.0383 0.143 Uiso 1 1 calc R . .
C11 C -0.0896(4) 0.1199(6) -0.0038(2) 0.113(3) Uani 1 1 d . . .
H11 H -0.1116 0.0724 -0.0216 0.136 Uiso 1 1 calc R . .
C12 C -0.0487(4) 0.0937(4) 0.03286(17) 0.0837(19) Uani 1 1 d . . .
H12 H -0.0434 0.0281 0.0398 0.100 Uiso 1 1 calc R . .
C13 C -0.0104(3) 0.0295(3) 0.12720(15) 0.0565(13) Uani 1 1 d . . .
H13A H -0.0280 -0.0134 0.1045 0.068 Uiso 1 1 calc R . .
H13B H 0.0225 -0.0078 0.1468 0.068 Uiso 1 1 calc R . .
C14 C 0.1976(3) 0.4403(4) 0.12271(16) 0.0660(15) Uani 1 1 d . . .
C15 C 0.2700(2) 0.3012(3) 0.17764(14) 0.0451(11) Uani 1 1 d . . .
C16 C 0.3289(3) 0.3311(3) 0.20485(17) 0.0591(13) Uani 1 1 d . . .
H16 H 0.3263 0.3882 0.2199 0.071 Uiso 1 1 calc R . .
C17 C 0.3917(3) 0.2772(4) 0.2100(2) 0.0709(16) Uani 1 1 d . . .
H17 H 0.4306 0.2976 0.2288 0.085 Uiso 1 1 calc R . .
C18 C 0.3970(3) 0.1945(4) 0.18774(19) 0.0666(15) Uani 1 1 d . . .
H18 H 0.4400 0.1599 0.1904 0.080 Uiso 1 1 calc R . .
C19 C 0.3387(3) 0.1625(4) 0.16146(18) 0.0659(15) Uani 1 1 d . . .
H19 H 0.3418 0.1050 0.1468 0.079 Uiso 1 1 calc R . .
C20 C 0.2755(3) 0.2144(3) 0.15653(16) 0.0573(13) Uani 1 1 d . . .
H20 H 0.2360 0.1911 0.1389 0.069 Uiso 1 1 calc R . .
C21 C 0.1899(2) 0.4613(3) 0.20848(14) 0.0470(11) Uani 1 1 d . . .
H21A H 0.2359 0.4946 0.2100 0.056 Uiso 1 1 calc R . .
H21B H 0.1526 0.5091 0.2002 0.056 Uiso 1 1 calc R . .
C22 C 0.1816(2) 0.4260(3) 0.25096(14) 0.0518(12) Uani 1 1 d . . .
H22A H 0.2209 0.3825 0.2609 0.062 Uiso 1 1 calc R . .
H22B H 0.1832 0.4810 0.2697 0.062 Uiso 1 1 calc R . .
C23 C 0.0850(2) 0.3840(3) 0.28692(13) 0.0401(10) Uani 1 1 d . . .
C24 C 0.0299(2) 0.4520(3) 0.28758(13) 0.0396(10) Uani 1 1 d . . .
C25 C 0.0040(3) 0.4670(3) 0.32529(14) 0.0478(11) Uani 1 1 d . . .
H25 H -0.0323 0.5125 0.3269 0.057 Uiso 1 1 calc R . .
C26 C 0.0317(3) 0.4152(3) 0.35992(15) 0.0526(12) Uani 1 1 d . . .
H26 H 0.0154 0.4278 0.3850 0.063 Uiso 1 1 calc R . .
C27 C 0.0831(3) 0.3450(3) 0.35783(15) 0.0518(12) Uani 1 1 d . . .
H27 H 0.0995 0.3085 0.3812 0.062 Uiso 1 1 calc R . .
C28 C 0.1117(2) 0.3271(3) 0.32109(14) 0.0433(10) Uani 1 1 d . . .
C29 C 0.0000 0.5094(4) 0.2500 0.0470(16) Uani 1 2 d S . .
H29A H 0.0379 0.5513 0.2426 0.056 Uiso 0.50 1 calc PR . .
H29B H -0.0379 0.5513 0.2574 0.056 Uiso 0.50 1 calc PR . .
C31 C 0.1502(2) 0.1754(3) 0.28645(14) 0.0449(11) Uani 1 1 d . . .
C32 C 0.1928(3) 0.1631(3) 0.25551(16) 0.0527(12) Uani 1 1 d . . .
H32 H 0.2339 0.2011 0.2557 0.063 Uiso 1 1 calc R . .
C35 C 0.0685(2) 0.0515(3) 0.25277(13) 0.0409(10) Uani 1 1 d . . .
C36 C 0.0893(2) 0.1162(3) 0.28496(13) 0.0421(10) Uani 1 1 d . . .
C30 C 0.1691(3) 0.2505(3) 0.31988(15) 0.0514(12) Uani 1 1 d . . .
H30A H 0.2137 0.2823 0.3156 0.062 Uiso 1 1 calc R . .
H30B H 0.1772 0.2178 0.3464 0.062 Uiso 1 1 calc R . .
C33 C 0.1759(3) 0.0967(3) 0.22468(15) 0.0538(12) Uani 1 1 d . . .
H33 H 0.2062 0.0881 0.2047 0.065 Uiso 1 1 calc R . .
C34 C 0.1139(3) 0.0423(3) 0.22322(14) 0.0501(12) Uani 1 1 d . . .
H34 H 0.1024 -0.0018 0.2017 0.060 Uiso 1 1 calc R . .
C40 C 0.1999(6) 0.5361(6) 0.1211(2) 0.146(4) Uani 1 1 d . . .
H40 H 0.1944 0.5715 0.1447 0.175 Uiso 1 1 calc R . .
C41 C 0.2100(7) 0.5866(7) 0.0855(3) 0.166(4) Uani 1 1 d . . .
H41 H 0.2116 0.6543 0.0864 0.199 Uiso 1 1 calc R . .
C42 C 0.2172(6) 0.5441(8) 0.0518(3) 0.171(5) Uani 1 1 d . . .
H42 H 0.2214 0.5776 0.0275 0.205 Uiso 1 1 calc R . .
C43 C 0.2180(14) 0.4551(10) 0.0543(4) 0.47(2) Uani 1 1 d . . .
H43 H 0.2272 0.4204 0.0311 0.559 Uiso 1 1 calc R . .
C44 C 0.2064(12) 0.4017(8) 0.0888(3) 0.394(16) Uani 1 1 d . . .
H44 H 0.2051 0.3341 0.0868 0.472 Uiso 1 1 calc R . .
C45 C 0.0000 -0.0075(4) 0.2500 0.0543(18) Uani 1 2 d S . .
H45A H -0.0029 -0.0493 0.2259 0.065 Uiso 0.50 1 calc PR . .
H45B H 0.0029 -0.0493 0.2741 0.065 Uiso 0.50 1 calc PR . .
C46 C 0.0731(3) 0.0619(4) 0.35190(14) 0.0564(13) Uani 1 1 d . . .
H46A H 0.1069 0.0985 0.3712 0.068 Uiso 1 1 calc R . .
H46B H 0.0978 0.0055 0.3428 0.068 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl1 0.333(7) 0.305(5) 0.227(5) 0.080(4) -0.058(5) -0.077(5)
Cl2 0.293(5) 0.266(5) 0.334(7) 0.106(5) 0.070(5) -0.086(4)
CC 0.33(2) 0.43(3) 0.110(9) 0.089(13) -0.028(11) -0.24(2)
Ag 0.0591(3) 0.0731(3) 0.0584(3) -0.0242(2) 0.00638(19) -0.0134(2)
P1 0.0567(8) 0.0516(7) 0.0349(6) -0.0083(5) 0.0027(6) -0.0021(6)
P2 0.0484(7) 0.0457(6) 0.0423(7) -0.0070(5) 0.0072(6) -0.0005(5)
O1 0.0449(18) 0.0438(15) 0.0418(17) -0.0055(13) 0.0105(14) -0.0047(13)
O2 0.0510(19) 0.0463(16) 0.0364(16) 0.0016(14) 0.0047(15) 0.0071(14)
B 0.066(5) 0.063(4) 0.098(6) -0.005(4) 0.013(4) 0.001(4)
F1 0.197(5) 0.057(2) 0.228(6) 0.026(3) 0.078(4) 0.008(3)
F2 0.090(3) 0.162(4) 0.208(6) 0.013(4) -0.008(4) -0.017(3)
F3 0.094(3) 0.086(3) 0.220(5) 0.012(3) 0.031(3) 0.020(2)
F4 0.395(12) 0.168(5) 0.109(4) -0.018(4) 0.077(6) 0.056(6)
C1 0.054(3) 0.068(3) 0.038(3) -0.019(2) 0.004(2) -0.006(3)
C2 0.080(4) 0.086(4) 0.058(4) -0.006(3) 0.021(3) -0.001(3)
C3 0.081(5) 0.127(6) 0.079(5) -0.014(4) 0.037(4) -0.018(4)
C4 0.068(4) 0.129(6) 0.093(6) -0.033(5) 0.002(4) 0.019(4)
C5 0.080(5) 0.107(5) 0.071(4) -0.005(4) 0.008(4) 0.023(4)
C6 0.071(4) 0.084(4) 0.049(3) -0.006(3) 0.000(3) 0.013(3)
C7 0.059(3) 0.059(3) 0.039(3) -0.003(2) 0.003(2) -0.001(2)
C8 0.117(5) 0.063(3) 0.053(3) -0.004(3) 0.009(3) 0.008(3)
C9 0.157(8) 0.094(5) 0.065(4) 0.013(4) -0.003(5) 0.041(5)
C10 0.117(7) 0.171(8) 0.061(4) 0.013(5) -0.017(4) 0.042(6)
C11 0.129(7) 0.120(6) 0.074(5) -0.008(4) -0.044(5) -0.006(5)
C12 0.107(5) 0.074(4) 0.059(4) -0.005(3) -0.026(3) -0.008(3)
C13 0.074(4) 0.052(3) 0.043(3) -0.009(2) 0.008(3) -0.001(2)
C14 0.095(4) 0.060(3) 0.048(3) 0.007(3) 0.026(3) 0.022(3)
C15 0.050(3) 0.045(2) 0.041(3) -0.004(2) 0.012(2) -0.003(2)
C16 0.049(3) 0.054(3) 0.073(4) -0.010(3) 0.006(3) -0.006(2)
C17 0.050(3) 0.073(4) 0.085(4) 0.004(3) -0.007(3) 0.000(3)
C18 0.049(3) 0.067(3) 0.083(4) 0.011(3) 0.008(3) 0.014(3)
C19 0.068(4) 0.058(3) 0.071(4) -0.011(3) 0.010(3) 0.012(3)
C20 0.054(3) 0.057(3) 0.058(3) -0.012(2) 0.002(3) -0.001(2)
C21 0.049(3) 0.044(2) 0.048(3) -0.011(2) 0.009(2) -0.004(2)
C22 0.048(3) 0.062(3) 0.047(3) -0.011(2) 0.013(2) -0.015(2)
C23 0.041(2) 0.038(2) 0.042(2) -0.0065(19) 0.008(2) -0.0085(19)
C24 0.046(3) 0.031(2) 0.041(3) -0.0041(18) 0.004(2) -0.0054(19)
C25 0.053(3) 0.044(2) 0.048(3) -0.008(2) 0.013(2) -0.002(2)
C26 0.067(3) 0.053(3) 0.042(3) -0.009(2) 0.018(3) -0.011(2)
C27 0.062(3) 0.047(3) 0.044(3) 0.006(2) -0.002(2) -0.006(2)
C28 0.046(3) 0.044(2) 0.039(3) -0.005(2) 0.004(2) -0.005(2)
C29 0.058(4) 0.034(3) 0.052(4) 0.000 0.017(3) 0.000
C31 0.049(3) 0.038(2) 0.046(3) 0.004(2) 0.001(2) 0.005(2)
C32 0.052(3) 0.047(3) 0.060(3) 0.010(2) 0.012(3) 0.006(2)
C35 0.046(3) 0.039(2) 0.036(2) 0.0055(19) 0.002(2) 0.0059(19)
C36 0.050(3) 0.042(2) 0.034(2) 0.0055(19) 0.008(2) 0.010(2)
C30 0.051(3) 0.048(3) 0.051(3) 0.001(2) -0.005(2) 0.000(2)
C33 0.056(3) 0.060(3) 0.047(3) 0.005(2) 0.016(3) 0.017(2)
C34 0.061(3) 0.050(3) 0.038(3) -0.001(2) 0.004(2) 0.013(2)
C40 0.282(12) 0.092(5) 0.073(5) 0.026(4) 0.058(7) 0.018(6)
C41 0.302(14) 0.112(6) 0.086(6) 0.046(6) 0.037(8) 0.017(8)
C42 0.287(13) 0.151(8) 0.098(7) 0.070(7) 0.104(8) 0.113(9)
C43 1.11(6) 0.199(13) 0.174(12) 0.115(11) 0.38(2) 0.31(2)
C44 1.00(5) 0.120(8) 0.117(8) 0.039(7) 0.278(18) 0.162(16)
C45 0.084(5) 0.035(3) 0.044(4) 0.000 0.007(4) 0.000
C46 0.064(3) 0.067(3) 0.039(3) 0.009(2) 0.011(2) 0.013(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 CC 1.623(19) . ?
Cl2 CC 1.743(18) . ?
Ag P2 2.4261(13) . ?
Ag P1 2.4342(12) . ?
P1 C7 1.809(5) . ?
P1 C1 1.813(5) . ?
P1 C13 1.819(5) . ?
P2 C14 1.815(5) . ?
P2 C15 1.822(5) . ?
P2 C21 1.825(4) . ?
O1 C23 1.391(5) . ?
O1 C22 1.443(5) . ?
O2 C36 1.401(5) . ?
O2 C46 1.441(5) . ?
B F1 1.300(8) . ?
B F4 1.309(9) . ?
B F3 1.334(8) . ?
B F2 1.394(9) . ?
C1 C6 1.389(7) . ?
C1 C2 1.392(7) . ?
C2 C3 1.409(8) . ?
C3 C4 1.364(9) . ?
C4 C5 1.361(9) . ?
C5 C6 1.384(8) . ?
C7 C8 1.365(6) . ?
C7 C12 1.382(7) . ?
C8 C9 1.387(9) . ?
C9 C10 1.338(11) . ?
C10 C11 1.371(10) . ?
C11 C12 1.380(8) . ?
C13 C46 1.507(6) 2 ?
C14 C44 1.259(9) . ?
C14 C40 1.316(8) . ?
C15 C16 1.382(6) . ?
C15 C20 1.388(6) . ?
C16 C17 1.382(7) . ?
C17 C18 1.359(7) . ?
C18 C19 1.366(7) . ?
C19 C20 1.373(7) . ?
C21 C22 1.500(6) . ?
C23 C24 1.396(6) . ?
C23 C28 1.397(6) . ?
C24 C25 1.402(6) . ?
C24 C29 1.501(5) . ?
C25 C26 1.377(6) . ?
C26 C27 1.372(6) . ?
C27 C28 1.403(6) . ?
C28 C30 1.510(6) . ?
C29 C24 1.501(5) 2 ?
C31 C32 1.383(6) . ?
C31 C36 1.397(6) . ?
C31 C30 1.509(6) . ?
C32 C33 1.363(7) . ?
C35 C34 1.381(6) . ?
C35 C36 1.391(6) . ?
C35 C45 1.510(5) . ?
C33 C34 1.377(6) . ?
C40 C41 1.390(10) . ?
C41 C42 1.270(11) . ?
C42 C43 1.224(13) . ?
C43 C44 1.389(14) . ?
C45 C35 1.510(5) 2 ?
C46 C13 1.507(6) 2 ?