#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:33:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180109 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/07/7100792.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_7100792
loop_
_publ_author_name
'John D. Kennedy'
'Michael G. S. Londesborough'
'Elizabeth J. MacLean'
'S. J. Teat'
'Mark Thornton-Pett'
_publ_section_title
;
Macropolyhedral boron-containing cluster chemistry.
Synchrotron X-ray structural analysis of [(PMe2Ph)2Pd2B16H20(PMe2Ph)2]
and [(PMe2Ph)3Pt2B16H18(PMe2Ph)]: Models of intermediates to more
condensed metallaboranes from the [(PMe2Ph)2PtB8H12] thermolysis system.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b419242g
_journal_year                    2005
_chemical_formula_sum            'C32 H62 B16 P4 Pt2'
_chemical_formula_weight         1133.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.0630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.3975(11)
_cell_length_b                   10.2760(5)
_cell_length_c                   18.4033(8)
_cell_measurement_temperature    150(2)
_cell_volume                     4615.5(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.632
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100792
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.22488(19) -1.0667(5) 0.7347(2) 0.0172(8) Uani 1 1 d . . .
H1 H 0.2229 -1.0696 0.6732 0.021 Uiso 1 1 calc R . .
B2 B 0.27115(19) -0.9614(5) 0.7952(2) 0.0158(8) Uani 1 1 d . . .
H2 H 0.2970 -0.8953 0.7708 0.019 Uiso 1 1 calc R . .
B3 B 0.2011(2) -0.9298(5) 0.7762(3) 0.0177(9) Uani 1 1 d . . .
H3 H 0.1816 -0.8443 0.7413 0.021 Uiso 1 1 calc R . .
B4 B 0.16592(19) -1.0799(5) 0.7694(2) 0.0168(8) Uani 1 1 d . . .
H4 H 0.1243 -1.0896 0.7284 0.020 Uiso 1 1 calc R . .
B5 B 0.28206(18) -1.1428(4) 0.8015(2) 0.0145(8) Uani 1 1 d . . .
H510 H 0.247(2) -1.194(5) 0.845(3) 0.026(14) Uiso 1 1 d . . .
Pt6 Pt 0.320682(6) -1.028963(14) 0.907194(8) 0.01237(4) Uani 1 1 d . . .
B7 B 0.24468(19) -0.9028(4) 0.8689(2) 0.0160(8) Uani 1 1 d . . .
H7 H 0.2514 -0.8259 0.9137 0.019 Uiso 1 1 calc R . .
H78 H 0.222(2) -0.979(5) 0.908(3) 0.013(11) Uiso 1 1 d . . .
B8 B 0.1760(2) -0.9816(5) 0.8536(3) 0.0176(9) Uani 1 1 d . . .
H8 H 0.1537 -0.9394 0.8929 0.021 Uiso 1 1 calc R . .
Pt9 Pt 0.168247(6) -1.194605(15) 0.871293(8) 0.01422(4) Uani 1 1 d . A .
B10 B 0.2119(2) -1.2113(5) 0.7817(2) 0.0169(9) Uani 1 1 d . . .
H10 H 0.2123 -1.3189 0.7722 0.020 Uiso 1 1 calc R . .
B1' B 0.3958(2) -1.1630(5) 0.9270(3) 0.0181(9) Uani 1 1 d . . .
H1' H 0.4353 -1.1115 0.9537 0.022 Uiso 1 1 calc R . .
B2' B 0.35881(18) -1.1345(4) 0.8285(2) 0.0134(8) Uani 1 1 d . . .
B3' B 0.3884(2) -1.2858(5) 0.8548(3) 0.0187(9) Uani 1 1 d . . .
H3' H 0.4245 -1.3207 0.8365 0.022 Uiso 1 1 calc R . .
B4' B 0.3854(2) -1.3321(5) 0.9469(3) 0.0203(9) Uani 1 1 d . . .
H4' H 0.4183 -1.3952 0.9831 0.024 Uiso 1 1 calc R . .
B7' B 0.3264(2) -1.2713(5) 0.7860(3) 0.0176(9) Uani 1 1 d . . .
H7' H 0.3087 -1.3107 0.7276 0.021 Uiso 1 1 calc R . .
B8' B 0.3346(2) -1.3915(5) 0.8618(3) 0.0186(9) Uani 1 1 d . . .
H8' H 0.3117 -1.4812 0.8367 0.022 Uiso 1 1 calc R . .
H81' H 0.298(2) -1.358(6) 0.882(3) 0.028(14) Uiso 1 1 d . . .
B10' B 0.3547(2) -1.2066(5) 0.9858(3) 0.0199(9) Uani 1 1 d . . .
H10' H 0.3513 -1.1782 1.0430 0.024 Uiso 1 1 calc R . .
H01' H 0.300(3) -1.240(7) 0.955(4) 0.06(2) Uiso 1 1 d . . .
B11' B 0.3195(2) -1.3537(5) 0.9523(3) 0.0223(10) Uani 1 1 d . . .
H11' H 0.299(2) -1.447(5) 0.969(3) 0.027 Uiso 1 1 d . . .
P2 P 0.14886(5) -1.15630(12) 0.98415(6) 0.0234(2) Uani 1 1 d D . .
C211 C 0.0871(2) -1.2270(5) 0.9985(3) 0.0312(11) Uani 1 1 d D . .
C212 C 0.0387(2) -1.2098(7) 0.9432(3) 0.0532(18) Uani 1 1 d D . .
H212 H 0.0387 -1.1653 0.8980 0.064 Uiso 1 1 calc R . .
C213 C -0.0099(3) -1.2565(8) 0.9527(4) 0.061(2) Uani 1 1 d D . .
H213 H -0.0433 -1.2428 0.9145 0.073 Uiso 1 1 calc R . .
C214 C -0.0101(3) -1.3220(8) 1.0166(4) 0.066(2) Uani 1 1 d D . .
H214 H -0.0436 -1.3538 1.0230 0.079 Uiso 1 1 calc R . .
C215 C 0.0379(3) -1.3426(11) 1.0719(5) 0.088(3) Uani 1 1 d D . .
H215 H 0.0377 -1.3898 1.1162 0.106 Uiso 1 1 calc R . .
C216 C 0.0864(3) -1.2948(8) 1.0633(4) 0.059(2) Uani 1 1 d D . .
H216 H 0.1196 -1.3083 1.1019 0.071 Uiso 1 1 calc R . .
C21 C 0.2053(2) -1.2138(6) 1.0612(3) 0.0369(12) Uani 1 1 d . . .
H21A H 0.1988 -1.1897 1.1095 0.055 Uiso 1 1 calc R . .
H21B H 0.2395 -1.1742 1.0574 0.055 Uiso 1 1 calc R . .
H21C H 0.2079 -1.3087 1.0582 0.055 Uiso 1 1 calc R . .
C22 C 0.1415(3) -0.9895(5) 1.0126(3) 0.0356(12) Uani 1 1 d . . .
H22A H 0.1097 -0.9494 0.9767 0.053 Uiso 1 1 calc R . .
H22B H 0.1746 -0.9402 1.0131 0.053 Uiso 1 1 calc R . .
H22C H 0.1361 -0.9888 1.0633 0.053 Uiso 1 1 calc R . .
P3 P 0.34901(4) -0.88239(10) 1.00341(5) 0.01573(19) Uani 1 1 d D . .
C311 C 0.30562(16) -0.8589(4) 1.06582(19) 0.0168(7) Uani 1 1 d D . .
C312 C 0.27236(18) -0.7498(4) 1.0611(2) 0.0205(8) Uani 1 1 d D . .
H312 H 0.2714 -0.6858 1.0235 0.025 Uiso 1 1 calc R . .
C313 C 0.2405(2) -0.7338(4) 1.1109(2) 0.0239(9) Uani 1 1 d D . .
H313 H 0.2184 -0.6584 1.1080 0.029 Uiso 1 1 calc R . .
C314 C 0.2412(2) -0.8285(4) 1.1652(2) 0.0250(9) Uani 1 1 d D . .
H314 H 0.2194 -0.8179 1.1993 0.030 Uiso 1 1 calc R . .
C315 C 0.2735(2) -0.9377(4) 1.1697(2) 0.0237(9) Uani 1 1 d D . .
H315 H 0.2740 -1.0022 1.2068 0.028 Uiso 1 1 calc R . .
C316 C 0.30523(19) -0.9535(4) 1.1201(2) 0.0203(8) Uani 1 1 d D . .
H316 H 0.3270 -1.0296 1.1231 0.024 Uiso 1 1 calc R . .
C31 C 0.41594(19) -0.9125(5) 1.0687(2) 0.0247(9) Uani 1 1 d . . .
H31A H 0.4236 -0.8463 1.1086 0.037 Uiso 1 1 calc R . .
H31B H 0.4440 -0.9086 1.0414 0.037 Uiso 1 1 calc R . .
H31C H 0.4163 -0.9989 1.0914 0.037 Uiso 1 1 calc R . .
C32 C 0.3588(2) -0.7223(4) 0.9680(3) 0.0229(9) Uani 1 1 d . . .
H32A H 0.3241 -0.6918 0.9339 0.034 Uiso 1 1 calc R . .
H32B H 0.3867 -0.7268 0.9405 0.034 Uiso 1 1 calc R . .
H32C H 0.3707 -0.6617 1.0105 0.034 Uiso 1 1 calc R . .
P4 P 0.39212(5) -1.03177(11) 0.76626(6) 0.0171(2) Uani 1 1 d D . .
C411 C 0.41616(16) -0.8720(4) 0.8006(2) 0.0183(8) Uani 1 1 d D . .
C412 C 0.39364(18) -0.7578(4) 0.7642(2) 0.0208(8) Uani 1 1 d D . .
H412 H 0.3642 -0.7623 0.7193 0.025 Uiso 1 1 calc R . .
C413 C 0.41388(19) -0.6381(5) 0.7930(2) 0.0243(9) Uani 1 1 d D . .
H413 H 0.3982 -0.5608 0.7678 0.029 Uiso 1 1 calc R . .
C414 C 0.45673(18) -0.6301(5) 0.8581(2) 0.0250(9) Uani 1 1 d D . .
H414 H 0.4702 -0.5476 0.8780 0.030 Uiso 1 1 calc R . .
C415 C 0.48005(19) -0.7431(4) 0.8944(3) 0.0260(9) Uani 1 1 d D . .
H415 H 0.5102 -0.7380 0.9384 0.031 Uiso 1 1 calc R . .
C416 C 0.45954(19) -0.8629(5) 0.8664(2) 0.0256(9) Uani 1 1 d D . .
H416 H 0.4750 -0.9399 0.8922 0.031 Uiso 1 1 calc R . .
C41 C 0.4535(2) -1.1143(5) 0.7591(3) 0.0314(11) Uani 1 1 d . . .
H41A H 0.4733 -1.0583 0.7325 0.047 Uiso 1 1 calc R . .
H41B H 0.4434 -1.1957 0.7309 0.047 Uiso 1 1 calc R . .
H41C H 0.4769 -1.1337 0.8099 0.047 Uiso 1 1 calc R . .
C42 C 0.3511(2) -1.0179(5) 0.6694(2) 0.0262(10) Uani 1 1 d . . .
H42A H 0.3170 -0.9716 0.6677 0.039 Uiso 1 1 calc R . .
H42B H 0.3424 -1.1050 0.6477 0.039 Uiso 1 1 calc R . .
H42C H 0.3715 -0.9695 0.6402 0.039 Uiso 1 1 calc R . .
P1 P 0.15245(5) -1.41711(11) 0.86654(6) 0.0192(2) Uani 1 1 d D . .
C111 C 0.0823(4) -1.4479(10) 0.8113(5) 0.021(3) Uani 0.50 1 d PDU A 1
C112 C 0.0513(4) -1.3456(10) 0.7709(6) 0.037(2) Uani 0.50 1 d PDU A 1
H112 H 0.0673 -1.2618 0.7723 0.045 Uiso 0.50 1 calc PR A 1
C113 C -0.0022(4) -1.3646(12) 0.7290(7) 0.047(3) Uani 0.50 1 d PDU A 1
H113 H -0.0230 -1.2936 0.7028 0.057 Uiso 0.50 1 calc PR A 1
C114 C -0.0257(4) -1.4859(11) 0.7249(6) 0.041(3) Uani 0.50 1 d PDU A 1
H114 H -0.0622 -1.4998 0.6950 0.050 Uiso 0.50 1 calc PR A 1
C115 C 0.0046(4) -1.5874(11) 0.7651(6) 0.043(3) Uani 0.50 1 d PDU A 1
H115 H -0.0115 -1.6711 0.7636 0.052 Uiso 0.50 1 calc PR A 1
C116 C 0.0577(4) -1.5682(9) 0.8070(6) 0.033(2) Uani 0.50 1 d PDU A 1
H116 H 0.0781 -1.6394 0.8336 0.040 Uiso 0.50 1 calc PR A 1
C11A C 0.0855(4) -1.4317(8) 0.7982(6) 0.029(3) Uani 0.50 1 d PDU A 2
C11B C 0.0812(4) -1.4276(11) 0.7212(5) 0.039(2) Uani 0.50 1 d PDU A 2
H11D H 0.1135 -1.4202 0.7049 0.047 Uiso 0.50 1 calc PR A 2
C11C C 0.0308(5) -1.4341(15) 0.6682(6) 0.055(3) Uani 0.50 1 d PDU A 2
H11E H 0.0284 -1.4282 0.6158 0.065 Uiso 0.50 1 calc PR A 2
C11D C -0.0157(5) -1.4491(14) 0.6914(8) 0.056(3) Uani 0.50 1 d PDU A 2
H11F H -0.0503 -1.4556 0.6547 0.068 Uiso 0.50 1 calc PR A 2
C11E C -0.0128(5) -1.4548(15) 0.7672(8) 0.060(4) Uani 0.50 1 d PDU A 2
H11G H -0.0452 -1.4635 0.7830 0.072 Uiso 0.50 1 calc PR A 2
C11F C 0.0378(4) -1.4478(12) 0.8200(7) 0.042(3) Uani 0.50 1 d PDU A 2
H11H H 0.0400 -1.4542 0.8722 0.051 Uiso 0.50 1 calc PR A 2
C11 C 0.1536(3) -1.5077(5) 0.9523(3) 0.0403(13) Uani 1 1 d . A .
H11A H 0.1309 -1.4628 0.9797 0.060 Uiso 1 1 calc R . .
H11B H 0.1913 -1.5135 0.9846 0.060 Uiso 1 1 calc R . .
H11C H 0.1392 -1.5956 0.9387 0.060 Uiso 1 1 calc R . .
C12 C 0.1925(2) -1.5292(5) 0.8265(3) 0.0332(11) Uani 1 1 d . A .
H12A H 0.1759 -1.6159 0.8221 0.050 Uiso 1 1 calc R . .
H12B H 0.2300 -1.5335 0.8596 0.050 Uiso 1 1 calc R . .
H12C H 0.1931 -1.4984 0.7764 0.050 Uiso 1 1 calc R . .
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
B1 B2 1.751(7) . ?
B1 B3 1.783(7) . ?
B1 B4 1.788(6) . ?
B1 B10 1.795(6) . ?
B1 B5 1.801(6) . ?
B1 H1 1.1200 . ?
B2 B3 1.746(7) . ?
B2 B7 1.779(6) . ?
B2 B5 1.883(7) . ?
B2 Pt6 2.209(4) . ?
B2 H2 1.1200 . ?
B3 B4 1.770(7) . ?
B3 B7 1.781(7) . ?
B3 B8 1.796(6) . ?
B3 H3 1.1200 . ?
B4 B10 1.758(7) . ?
B4 B8 1.809(7) . ?
B4 Pt9 2.202(4) . ?
B4 H4 1.1200 . ?
B5 B7' 1.809(7) . ?
B5 B10 1.856(7) . ?
B5 B2' 1.875(6) . ?
B5 Pt6 2.249(4) . ?
B5 H510 1.44(5) . ?
Pt6 B2' 2.234(4) . ?
Pt6 B7 2.269(5) . ?
Pt6 P3 2.2840(10) . ?
Pt6 B1' 2.299(5) . ?
Pt6 B10' 2.340(5) . ?
B7 B8 1.873(7) . ?
B7 H7 1.1200 . ?
B7 H78 1.30(5) . ?
B8 Pt9 2.230(5) . ?
B8 H78 1.32(5) . ?
B8 H8 1.1200 . ?
Pt9 B10 2.234(4) . ?
Pt9 P2 2.2971(10) . ?
Pt9 P1 2.3189(12) . ?
B10 H510 1.27(5) . ?
B10 H10 1.1200 . ?
B1' B10' 1.756(7) . ?
B1' B3' 1.804(7) . ?
B1' B4' 1.810(7) . ?
B1' B2' 1.820(6) . ?
B1' H1' 1.1200 . ?
B2' B7' 1.705(7) . ?
B2' B3' 1.735(7) . ?
B2' P4 1.918(4) . ?
B3' B7' 1.731(7) . ?
B3' B8' 1.777(7) . ?
B3' B4' 1.782(7) . ?
B3' H3' 1.1200 . ?
B4' B11' 1.718(7) . ?
B4' B10' 1.758(7) . ?
B4' B8' 1.835(7) . ?
B4' H4' 1.1200 . ?
B7' B8' 1.832(7) . ?
B7' H7' 1.1200 . ?
B8' B11' 1.850(6) . ?
B8' H8' 1.1200 . ?
B8' H81' 1.15(5) . ?
B10' B11' 1.777(7) . ?
B10' H10' 1.1200 . ?
B10' H01' 1.39(7) . ?
B11' H81' 1.27(5) . ?
B11' H01' 1.27(7) . ?
B11' H11' 1.18(5) . ?
P2 C21 1.813(6) . ?
P2 C211 1.813(5) . ?
P2 C22 1.817(5) . ?
C211 C212 1.372(7) . ?
C211 C216 1.385(7) . ?
C212 C213 1.381(7) . ?
C212 H212 0.9500 . ?
C213 C214 1.355(8) . ?
C213 H213 0.9500 . ?
C214 C215 1.371(9) . ?
C214 H214 0.9500 . ?
C215 C216 1.376(8) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
P3 C32 1.811(4) . ?
P3 C311 1.814(4) . ?
P3 C31 1.816(5) . ?
C311 C312 1.392(5) . ?
C311 C316 1.397(5) . ?
C312 C313 1.390(5) . ?
C312 H312 0.9500 . ?
C313 C314 1.392(6) . ?
C313 H313 0.9500 . ?
C314 C315 1.380(6) . ?
C314 H314 0.9500 . ?
C315 C316 1.382(5) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
P4 C411 1.804(4) . ?
P4 C42 1.804(5) . ?
P4 C41 1.811(5) . ?
C411 C412 1.394(5) . ?
C411 C416 1.397(6) . ?
C412 C413 1.381(6) . ?
C412 H412 0.9500 . ?
C413 C414 1.380(6) . ?
C413 H413 0.9500 . ?
C414 C415 1.388(6) . ?
C414 H414 0.9500 . ?
C415 C416 1.379(6) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
P1 C111 1.818(9) . ?
P1 C12 1.821(5) . ?
P1 C11 1.826(5) . ?
P1 C11A 1.820(9) . ?
C111 C116 1.376(11) . ?
C111 C112 1.399(11) . ?
C112 C113 1.377(11) . ?
C112 H112 0.9500 . ?
C113 C114 1.375(11) . ?
C113 H113 0.9500 . ?
C114 C115 1.382(11) . ?
C114 H114 0.9500 . ?
C115 C116 1.371(10) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C11A C11F 1.386(11) . ?
C11A C11B 1.392(11) . ?
C11B C11C 1.380(11) . ?
C11B H11D 0.9500 . ?
C11C C11D 1.371(12) . ?
C11C H11E 0.9500 . ?
C11D C11E 1.378(12) . ?
C11D H11F 0.9500 . ?
C11E C11F 1.383(12) . ?
C11E H11G 0.9500 . ?
C11F H11H 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
