#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:36:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178523 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/27/4062788.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_4062788
loop_
_publ_author_name
'Pascal Dotta'
'P.G. Anil Kumar '
'Paul S. Pregosin'
'Alberto Albinati'
'Silvia Rizzato'
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0496535
_journal_year                    2004
_chemical_formula_sum            'C66 H50 B2 F8 O2 P2 Pd2'
_chemical_formula_weight         1323.42
_chemical_name_common            '[Pd(MeO-MOP)]2(BF4)2'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 100.175(2)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3415(10)
_cell_length_b                   16.9947(14)
_cell_length_c                   15.1263(13)
_cell_measurement_temperature    293(2)
_cell_volume                     2869.7(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.532
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4062788
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.56089(3) 0.295080(14) 0.230469(18) 0.03418(9) Uani 1 d . . .
Pd2 Pd 0.44184(3) 0.168677(15) 0.282541(18) 0.03494(9) Uani 1 d . . .
P1 P 0.68227(11) 0.39483(7) 0.19362(8) 0.0391(3) Uani 1 d . . .
P2 P 0.32912(10) 0.06376(7) 0.31667(7) 0.0378(3) Uani 1 d . . .
O1 O 0.5726(3) 0.3610(2) 0.4202(2) 0.0541(8) Uiso 1 d . . .
O2 O 0.2030(3) 0.2629(2) 0.2005(2) 0.0551(9) Uiso 1 d . . .
C1O1 C 0.4548(5) 0.3743(4) 0.4378(4) 0.0748(17) Uani 1 d . . .
H1O1 H 0.4012 0.3355 0.4070 0.112 Uiso 1 calc R . .
H1O2 H 0.4283 0.4259 0.4170 0.112 Uiso 1 calc R . .
H1O3 H 0.4555 0.3707 0.5012 0.112 Uiso 1 calc R . .
C1O2 C 0.1821(5) 0.3430(4) 0.2256(5) 0.087(2) Uani 1 d . . .
H1O4 H 0.2550 0.3647 0.2584 0.131 Uiso 1 calc R . .
H1O5 H 0.1215 0.3437 0.2625 0.131 Uiso 1 calc R . .
H1O6 H 0.1561 0.3737 0.1724 0.131 Uiso 1 calc R . .
C1A C 0.7003(4) 0.2856(3) 0.3484(3) 0.0362(10) Uani 1 d . . .
C2A C 0.7450(4) 0.2063(3) 0.3279(3) 0.0417(10) Uani 1 d . . .
C3A C 0.8428(5) 0.1992(3) 0.2836(3) 0.0515(12) Uani 1 d . . .
H3A H 0.8798 0.2446 0.2677 0.067 Uiso 1 calc R . .
C4A C 0.8855(5) 0.1281(3) 0.2632(4) 0.0677(15) Uani 1 d . . .
H4A H 0.9494 0.1252 0.2324 0.088 Uiso 1 calc R . .
C5A C 0.8318(5) 0.0582(3) 0.2892(4) 0.0724(15) Uani 1 d . . .
H5A H 0.8604 0.0090 0.2762 0.094 Uiso 1 calc R . .
C6A C 0.7375(5) 0.0647(3) 0.3338(4) 0.0639(14) Uani 1 d . . .
H6A H 0.7036 0.0190 0.3522 0.083 Uiso 1 calc R . .
C7A C 0.6905(4) 0.1366(3) 0.3524(3) 0.0480(10) Uani 1 d . . .
C8A C 0.5897(5) 0.1452(3) 0.3958(3) 0.0519(12) Uani 1 d . . .
H8A H 0.5535 0.1002 0.4137 0.068 Uiso 1 calc R . .
C9A C 0.5433(4) 0.2183(3) 0.4126(3) 0.0466(11) Uani 1 d . . .
H9A H 0.4750 0.2208 0.4387 0.061 Uiso 1 calc R . .
C10A C 0.5979(4) 0.2894(3) 0.3908(2) 0.0406(9) Uani 1 d . . .
C11A C 0.7912(4) 0.3501(3) 0.3599(3) 0.0400(10) Uani 1 d . . .
C12A C 0.8762(4) 0.3520(3) 0.4417(3) 0.0457(11) Uani 1 d . . .
C13A C 0.8758(4) 0.2985(4) 0.5145(3) 0.0521(11) Uani 1 d . . .
H13A H 0.8181 0.2591 0.5092 0.068 Uiso 1 calc R . .
C14A C 0.9569(5) 0.3041(4) 0.5899(3) 0.0669(15) Uani 1 d . . .
H14A H 0.9549 0.2685 0.6363 0.087 Uiso 1 calc R . .
C15A C 1.0453(7) 0.3630(5) 0.6001(5) 0.085(2) Uani 1 d . . .
H15A H 1.0999 0.3666 0.6536 0.111 Uiso 1 calc R . .
C16A C 1.0519(6) 0.4150(5) 0.5326(5) 0.089(2) Uani 1 d . . .
H16A H 1.1119 0.4529 0.5394 0.116 Uiso 1 calc R . .
C17A C 0.9657(5) 0.4109(4) 0.4509(4) 0.0629(15) Uani 1 d . . .
C18A C 0.9707(6) 0.4638(4) 0.3782(4) 0.0769(19) Uani 1 d . . .
H18A H 1.0301 0.5022 0.3843 0.100 Uiso 1 calc R . .
C19A C 0.8910(5) 0.4591(4) 0.3010(4) 0.0640(15) Uani 1 d . . .
H19A H 0.8969 0.4929 0.2536 0.083 Uiso 1 calc R . .
C20A C 0.7989(5) 0.4028(3) 0.2924(3) 0.0442(11) Uani 1 d . . .
C1B C 0.3206(4) 0.1640(4) 0.1534(3) 0.0406(10) Uani 1 d . . .
C2B C 0.4240(4) 0.1412(2) 0.1099(3) 0.0380(9) Uani 1 d . . .
C3B C 0.4490(4) 0.0624(3) 0.0969(3) 0.0484(11) Uani 1 d . . .
H3B H 0.3980 0.0231 0.1106 0.063 Uiso 1 calc R . .
C4B C 0.5520(4) 0.0435(3) 0.0630(3) 0.0582(13) Uani 1 d . . .
H4B H 0.5702 -0.0092 0.0552 0.076 Uiso 1 calc R . .
C5B C 0.6269(5) 0.1003(4) 0.0411(3) 0.0692(15) Uani 1 d . . .
H5B H 0.6965 0.0859 0.0206 0.090 Uiso 1 calc R . .
C6B C 0.6010(4) 0.1776(3) 0.0490(3) 0.0594(13) Uani 1 d . . .
H6B H 0.6512 0.2157 0.0316 0.077 Uiso 1 calc R . .
C7B C 0.4976(4) 0.2007(3) 0.0835(3) 0.0457(10) Uani 1 d . . .
C8B C 0.4683(4) 0.2817(3) 0.0922(3) 0.0454(12) Uani 1 d . . .
H8B H 0.5115 0.3204 0.0684 0.059 Uiso 1 calc R . .
C9B C 0.3742(4) 0.3030(3) 0.1366(3) 0.0505(11) Uani 1 d . . .
H9B H 0.3590 0.3559 0.1457 0.066 Uiso 1 calc R . .
C10B C 0.3024(4) 0.2447(3) 0.1675(3) 0.0425(10) Uani 1 d . . .
C11B C 0.2181(4) 0.1064(3) 0.1487(3) 0.0374(9) Uani 1 d . . .
C12B C 0.1316(4) 0.1019(3) 0.0684(3) 0.0424(10) Uani 1 d . . .
C13B C 0.1340(4) 0.1521(3) -0.0064(3) 0.0490(12) Uani 1 d . . .
H13B H 0.1932 0.1903 -0.0031 0.064 Uiso 1 calc R . .
C14B C 0.0493(5) 0.1448(4) -0.0842(3) 0.0627(15) Uani 1 d . . .
H14B H 0.0512 0.1785 -0.1323 0.082 Uiso 1 calc R . .
C15B C -0.0393(5) 0.0863(4) -0.0900(4) 0.0674(16) Uani 1 d . . .
H15B H -0.0954 0.0803 -0.1424 0.088 Uiso 1 calc R . .
C16B C -0.0423(5) 0.0389(4) -0.0190(3) 0.0595(14) Uani 1 d . . .
H16B H -0.1018 0.0006 -0.0238 0.077 Uiso 1 calc R . .
C17B C 0.0398(4) 0.0442(3) 0.0618(3) 0.0470(11) Uani 1 d . . .
C18B C 0.0356(5) -0.0051(3) 0.1371(3) 0.0530(13) Uani 1 d . . .
H18B H -0.0244 -0.0429 0.1333 0.069 Uiso 1 calc R . .
C19B C 0.1160(4) 0.0014(3) 0.2138(3) 0.0482(12) Uani 1 d . . .
H19B H 0.1098 -0.0311 0.2622 0.063 Uiso 1 calc R . .
C20B C 0.2098(4) 0.0575(3) 0.2212(3) 0.0396(10) Uani 1 d . . .
C111 C 0.7550(4) 0.3772(3) 0.0958(3) 0.0454(11) Uani 1 d . . .
C112 C 0.6906(5) 0.3886(3) 0.0105(3) 0.0555(13) Uani 1 d . . .
H112 H 0.6147 0.4111 0.0028 0.072 Uiso 1 calc R . .
C113 C 0.7393(6) 0.3663(3) -0.0645(3) 0.0665(15) Uani 1 d . . .
H113 H 0.6976 0.3767 -0.1220 0.086 Uiso 1 calc R . .
C114 C 0.8468(6) 0.3297(4) -0.0538(4) 0.0765(18) Uani 1 d . . .
H114 H 0.8772 0.3125 -0.1036 0.099 Uiso 1 calc R . .
C115 C 0.9104(6) 0.3181(4) 0.0307(4) 0.0856(19) Uani 1 d . . .
H115 H 0.9849 0.2937 0.0377 0.111 Uiso 1 calc R . .
C116 C 0.8655(5) 0.3424(3) 0.1068(4) 0.0662(14) Uani 1 d . . .
H116 H 0.9102 0.3350 0.1640 0.086 Uiso 1 calc R . .
C121 C 0.6168(4) 0.4919(3) 0.1776(3) 0.0454(11) Uani 1 d . . .
C122 C 0.5105(5) 0.5088(3) 0.2080(3) 0.0510(12) Uani 1 d . . .
H122 H 0.4699 0.4688 0.2318 0.066 Uiso 1 calc R . .
C123 C 0.4653(6) 0.5837(3) 0.2033(3) 0.0686(16) Uani 1 d . . .
H123 H 0.3936 0.5939 0.2229 0.089 Uiso 1 calc R . .
C124 C 0.5251(6) 0.6437(3) 0.1698(3) 0.0708(17) Uani 1 d . . .
H124 H 0.4942 0.6945 0.1665 0.092 Uiso 1 calc R . .
C125 C 0.6324(6) 0.6280(3) 0.1411(4) 0.0641(15) Uani 1 d . . .
H125 H 0.6758 0.6689 0.1215 0.083 Uiso 1 calc R . .
C126 C 0.6746(5) 0.5522(3) 0.1416(3) 0.0535(13) Uani 1 d . . .
H126 H 0.7428 0.5414 0.1174 0.070 Uiso 1 calc R . .
C211 C 0.2670(5) 0.0871(3) 0.4150(3) 0.0489(12) Uani 1 d . . .
C212 C 0.3231(6) 0.0665(4) 0.5007(3) 0.0667(16) Uani 1 d . . .
H212 H 0.3886 0.0327 0.5073 0.087 Uiso 1 calc R . .
C213 C 0.2853(7) 0.0942(4) 0.5764(4) 0.087(2) Uani 1 d . . .
H213 H 0.3277 0.0820 0.6332 0.114 Uiso 1 calc R . .
C214 C 0.1860(8) 0.1394(6) 0.5676(5) 0.124(3) Uani 1 d . . .
H214 H 0.1593 0.1584 0.6182 0.161 Uiso 1 calc R . .
C215 C 0.1264(9) 0.1565(8) 0.4857(5) 0.172(6) Uani 1 d . . .
H215 H 0.0545 0.1839 0.4801 0.224 Uiso 1 calc R . .
C216 C 0.1697(6) 0.1338(5) 0.4068(4) 0.105(3) Uani 1 d . . .
H216 H 0.1316 0.1509 0.3506 0.136 Uiso 1 calc R . .
C221 C 0.3869(4) -0.0357(3) 0.3272(3) 0.0438(11) Uani 1 d . . .
C222 C 0.4849(5) -0.0561(3) 0.2895(3) 0.0542(13) Uani 1 d . . .
H222 H 0.5269 -0.0173 0.2647 0.071 Uiso 1 calc R . .
C223 C 0.5213(5) -0.1345(3) 0.2881(4) 0.0649(15) Uani 1 d . . .
H223 H 0.5888 -0.1477 0.2642 0.084 Uiso 1 calc R . .
C224 C 0.4570(6) -0.1923(4) 0.3223(3) 0.0699(16) Uani 1 d . . .
H224 H 0.4797 -0.2447 0.3193 0.091 Uiso 1 calc R . .
C225 C 0.3612(6) -0.1734(3) 0.3603(3) 0.0623(15) Uani 1 d . . .
H225 H 0.3203 -0.2131 0.3846 0.081 Uiso 1 calc R . .
C226 C 0.3239(5) -0.0984(3) 0.3636(3) 0.0526(12) Uani 1 d . . .
H226 H 0.2573 -0.0868 0.3894 0.068 Uiso 1 calc R . .
B1 B 0.7503(7) -0.1421(4) 0.1086(5) 0.0670(17) Uani 1 d . . .
F1 F 0.7724(6) -0.1106(6) 0.0340(4) 0.216(5) Uani 1 d . . .
F2 F 0.8346(9) -0.1927(5) 0.1321(9) 0.301(6) Uani 1 d . . .
F3 F 0.6437(5) -0.1748(3) 0.0954(3) 0.135(2) Uani 1 d . . .
F4 F 0.7654(5) -0.0911(3) 0.1730(4) 0.152(2) Uani 1 d . . .
B2 B 0.7311(7) 0.0758(5) 0.6190(5) 0.077(2) Uani 1 d . . .
F5 F 0.6257(5) 0.1096(5) 0.6060(3) 0.186(3) Uani 1 d . . .
F6 F 0.7593(5) 0.0318(4) 0.6912(3) 0.157(2) Uani 1 d . . .
F7 F 0.7396(7) 0.0316(5) 0.5494(4) 0.191(3) Uani 1 d . . .
F8 F 0.8072(9) 0.1239(5) 0.6151(12) 0.396(10) Uani 1 d . . .
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
Pd1 C1A 2.171(4) . ?
Pd1 C8B 2.181(4) . ?
Pd1 P1 2.3132(12) . ?
Pd1 C9B 2.336(4) . ?
Pd1 C10A 2.388(3) . ?
Pd1 Pd2 2.7265(4) . ?
Pd2 C1B 2.182(4) . ?
Pd2 C8A 2.212(4) . ?
Pd2 C9A 2.260(5) . ?
Pd2 P2 2.3050(12) . ?
Pd2 C10B 2.495(4) . ?
Pd2 C2B 2.626(4) . ?
P1 C121 1.808(5) . ?
P1 C20A 1.817(5) . ?
P1 C111 1.841(4) . ?
P2 C211 1.798(5) . ?
P2 C20B 1.799(5) . ?
P2 C221 1.810(5) . ?
O1 C10A 1.344(5) . ?
O1 C1O1 1.426(6) . ?
O2 C10B 1.346(5) . ?
O2 C1O2 1.443(6) . ?
C1A C10A 1.423(6) . ?
C1A C2A 1.491(7) . ?
C1A C11A 1.493(6) . ?
C2A C3A 1.399(6) . ?
C2A C7A 1.416(6) . ?
C3A C4A 1.357(7) . ?
C4A C5A 1.422(8) . ?
C5A C6A 1.366(8) . ?
C6A C7A 1.382(7) . ?
C7A C8A 1.423(7) . ?
C8A C9A 1.390(7) . ?
C9A C10A 1.423(6) . ?
C11A C20A 1.373(6) . ?
C11A C12A 1.428(6) . ?
C12A C17A 1.415(8) . ?
C12A C13A 1.428(7) . ?
C13A C14A 1.337(6) . ?
C14A C15A 1.406(10) . ?
C15A C16A 1.361(11) . ?
C16A C17A 1.435(7) . ?
C17A C18A 1.430(9) . ?
C18A C19A 1.347(8) . ?
C19A C20A 1.405(7) . ?
C1B C10B 1.409(8) . ?
C1B C2B 1.493(6) . ?
C1B C11B 1.512(7) . ?
C2B C3B 1.391(6) . ?
C2B C7B 1.412(6) . ?
C3B C4B 1.394(6) . ?
C4B C5B 1.366(7) . ?
C5B C6B 1.356(8) . ?
C6B C7B 1.421(6) . ?
C7B C8B 1.427(7) . ?
C8B C9B 1.405(6) . ?
C9B C10B 1.414(6) . ?
C11B C20B 1.392(6) . ?
C11B C12B 1.422(6) . ?
C12B C13B 1.420(6) . ?
C12B C17B 1.422(7) . ?
C13B C14B 1.387(7) . ?
C14B C15B 1.406(8) . ?
C15B C16B 1.348(9) . ?
C16B C17B 1.402(7) . ?
C17B C18B 1.420(7) . ?
C18B C19B 1.347(7) . ?
C19B C20B 1.418(6) . ?
C111 C116 1.370(7) . ?
C111 C112 1.380(7) . ?
C112 C113 1.399(7) . ?
C113 C114 1.354(8) . ?
C114 C115 1.365(9) . ?
C115 C116 1.401(8) . ?
C121 C126 1.379(6) . ?
C121 C122 1.394(7) . ?
C122 C123 1.369(7) . ?
C123 C124 1.371(8) . ?
C124 C125 1.389(8) . ?
C125 C126 1.375(8) . ?
C211 C216 1.347(8) . ?
C211 C212 1.385(7) . ?
C212 C213 1.376(7) . ?
C213 C214 1.350(10) . ?
C214 C215 1.334(11) . ?
C215 C216 1.422(8) . ?
C221 C222 1.380(6) . ?
C221 C226 1.445(6) . ?
C222 C223 1.397(8) . ?
C223 C224 1.377(8) . ?
C224 C225 1.355(8) . ?
C225 C226 1.348(7) . ?
B1 F4 1.292(7) . ?
B1 F2 1.289(10) . ?
B1 F1 1.311(9) . ?
B1 F3 1.314(8) . ?
B2 F8 1.199(11) . ?
B2 F5 1.310(9) . ?
B2 F7 1.310(9) . ?
B2 F6 1.316(8) . ?
