#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/07/7100711.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_7100711
loop_
_publ_author_name
'Leslie D. Field'
'Glen Berenger Deacon'
'Cameron Jones'
'Peter Junk'
'Danielle L. Kay'
'Anthony F. Masters'
'A.F. Richards'
_publ_section_title
;
Dinuclear alkynyllanthanoid(II) dications with
tri-tert-butyldiphospha-cyclopentadienyl or pentaphenylcyclopentadienyl
counter ions.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b514358f
_journal_year                    2006
_chemical_formula_sum            'C94 H76 O2 Yb2'
_chemical_formula_weight         1583.72
_chemical_name_common            ybph51
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                116.42(1)
_cell_angle_beta                 99.74(1)
_cell_angle_gamma                102.07(1)
_cell_formula_units_Z            1
_cell_length_a                   12.4427(2)
_cell_length_b                   13.1004(1)
_cell_length_c                   13.3179(2)
_cell_measurement_temperature    123(2)
_cell_volume                     1814.0(2)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.450
_cod_database_code               7100711
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.96459(3) 0.89110(3) 0.54713(3) 0.02268(10) Uani 1 1 d . . .
O1 O 0.8554(4) 0.9784(4) 0.6716(4) 0.0332(11) Uani 1 1 d . . .
C1 C 1.0688(5) 0.7568(5) 0.6118(5) 0.0179(12) Uani 1 1 d . . .
C2 C 1.0756(5) 0.7224(5) 0.4952(5) 0.0180(12) Uani 1 1 d . . .
C3 C 0.9613(5) 0.6599(5) 0.4158(5) 0.0167(11) Uani 1 1 d . . .
C4 C 0.8847(5) 0.6551(5) 0.4833(5) 0.0151(11) Uani 1 1 d . . .
C5 C 0.9506(5) 0.7145(5) 0.6041(5) 0.0160(11) Uani 1 1 d . . .
C6 C 0.8976(6) 1.0578(7) 0.7985(6) 0.0365(17) Uani 1 1 d . . .
H6A H 0.9731 1.1185 0.8217 0.044 Uiso 1 1 calc R . .
H6B H 0.9059 1.0114 0.8394 0.044 Uiso 1 1 calc R . .
C7 C 0.8071(7) 1.1174(8) 0.8274(8) 0.054(2) Uani 1 1 d . . .
H7A H 0.8054 1.1413 0.9087 0.065 Uiso 1 1 calc R . .
H7B H 0.8205 1.1893 0.8178 0.065 Uiso 1 1 calc R . .
C8 C 0.6973(8) 1.0203(9) 0.7390(8) 0.056(2) Uani 1 1 d . . .
H8A H 0.6363 1.0548 0.7259 0.068 Uiso 1 1 calc R . .
H8B H 0.6692 0.9619 0.7643 0.068 Uiso 1 1 calc R . .
C9 C 0.7342(7) 0.9622(8) 0.6299(7) 0.044(2) Uani 1 1 d . . .
H9A H 0.6890 0.8756 0.5812 0.053 Uiso 1 1 calc R . .
H9B H 0.7228 1.0016 0.5822 0.053 Uiso 1 1 calc R . .
C11 C 1.1668(5) 0.8218(5) 0.7223(5) 0.0204(12) Uani 1 1 d . . .
C12 C 1.2614(5) 0.7828(6) 0.7309(6) 0.0254(14) Uani 1 1 d . . .
H12 H 1.2673 0.7180 0.6634 0.030 Uiso 1 1 calc R . .
C13 C 1.3473(6) 0.8369(7) 0.8364(6) 0.0353(16) Uani 1 1 d . . .
H13 H 1.4114 0.8089 0.8414 0.042 Uiso 1 1 calc R . .
C14 C 1.3399(6) 0.9322(7) 0.9349(6) 0.0397(18) Uani 1 1 d . . .
H14 H 1.3993 0.9697 1.0072 0.048 Uiso 1 1 calc R . .
C15 C 1.2469(7) 0.9729(7) 0.9287(6) 0.0409(18) Uani 1 1 d . . .
H15 H 1.2416 1.0376 0.9966 0.049 Uiso 1 1 calc R . .
C16 C 1.1600(6) 0.9179(6) 0.8211(6) 0.0279(14) Uani 1 1 d . . .
H16 H 1.0963 0.9466 0.8159 0.033 Uiso 1 1 calc R . .
C21 C 1.1834(5) 0.7389(5) 0.4619(5) 0.0188(12) Uani 1 1 d . . .
C22 C 1.1996(5) 0.6429(6) 0.3689(6) 0.0240(13) Uani 1 1 d . . .
H22 H 1.1400 0.5673 0.3249 0.029 Uiso 1 1 calc R . .
C23 C 1.3019(6) 0.6569(7) 0.3402(7) 0.0339(16) Uani 1 1 d . . .
H23 H 1.3116 0.5905 0.2774 0.041 Uiso 1 1 calc R . .
C24 C 1.3894(6) 0.7657(7) 0.4014(7) 0.0415(19) Uani 1 1 d . . .
H24 H 1.4593 0.7749 0.3816 0.050 Uiso 1 1 calc R . .
C25 C 1.3733(6) 0.8607(7) 0.4920(7) 0.0354(17) Uani 1 1 d . . .
H25 H 1.4330 0.9362 0.5346 0.042 Uiso 1 1 calc R . .
C26 C 1.2723(5) 0.8490(6) 0.5224(6) 0.0244(13) Uani 1 1 d . . .
H26 H 1.2635 0.9163 0.5850 0.029 Uiso 1 1 calc R . .
C30 C 0.9268(5) 0.6019(5) 0.2861(5) 0.0180(12) Uani 1 1 d . . .
C31 C 0.8483(5) 0.4863(6) 0.2160(5) 0.0244(13) Uani 1 1 d . . .
H31 H 0.8157 0.4444 0.2520 0.029 Uiso 1 1 calc R . .
C32 C 0.8167(6) 0.4309(6) 0.0941(6) 0.0319(16) Uani 1 1 d . . .
H32 H 0.7622 0.3523 0.0475 0.038 Uiso 1 1 calc R . .
C33 C 0.8646(6) 0.4902(7) 0.0413(6) 0.0351(17) Uani 1 1 d . . .
H33 H 0.8444 0.4517 -0.0420 0.042 Uiso 1 1 calc R . .
C34 C 0.9412(6) 0.6041(7) 0.1080(6) 0.0328(16) Uani 1 1 d . . .
H34 H 0.9729 0.6452 0.0710 0.039 Uiso 1 1 calc R . .
C35 C 0.9730(5) 0.6606(6) 0.2307(5) 0.0230(13) Uani 1 1 d . . .
H35 H 1.0266 0.7397 0.2764 0.028 Uiso 1 1 calc R . .
C41 C 0.7575(5) 0.5961(5) 0.4351(5) 0.0168(11) Uani 1 1 d . . .
C42 C 0.7022(5) 0.5085(5) 0.4593(5) 0.0244(13) Uani 1 1 d . . .
H42 H 0.7460 0.4880 0.5089 0.029 Uiso 1 1 calc R . .
C43 C 0.5839(6) 0.4513(6) 0.4113(6) 0.0345(17) Uani 1 1 d . . .
H43 H 0.5472 0.3906 0.4263 0.041 Uiso 1 1 calc R . .
C44 C 0.5197(6) 0.4834(7) 0.3412(6) 0.0377(18) Uani 1 1 d . . .
H44 H 0.4387 0.4453 0.3096 0.045 Uiso 1 1 calc R . .
C45 C 0.5718(5) 0.5697(6) 0.3168(6) 0.0297(15) Uani 1 1 d . . .
H45 H 0.5272 0.5903 0.2679 0.036 Uiso 1 1 calc R . .
C46 C 0.6907(5) 0.6265(6) 0.3645(5) 0.0210(13) Uani 1 1 d . . .
H46 H 0.7266 0.6869 0.3486 0.025 Uiso 1 1 calc R . .
C51 C 0.9084(5) 0.7184(5) 0.7029(5) 0.0216(13) Uani 1 1 d . . .
C52 C 0.9657(6) 0.6879(6) 0.7790(6) 0.0319(16) Uani 1 1 d . . .
H52 H 1.0335 0.6675 0.7687 0.038 Uiso 1 1 calc R . .
C53 C 0.9265(8) 0.6867(8) 0.8688(7) 0.046(2) Uani 1 1 d . . .
H53 H 0.9666 0.6639 0.9185 0.055 Uiso 1 1 calc R . .
C54 C 0.8304(8) 0.7178(7) 0.8880(6) 0.049(2) Uani 1 1 d . . .
H54 H 0.8059 0.7202 0.9526 0.059 Uiso 1 1 calc R . .
C55 C 0.7698(6) 0.7455(6) 0.8127(6) 0.0358(17) Uani 1 1 d . . .
H55 H 0.7012 0.7640 0.8234 0.043 Uiso 1 1 calc R . .
C56 C 0.8086(6) 0.7467(5) 0.7205(6) 0.0249(14) Uani 1 1 d . . .
H56 H 0.7666 0.7668 0.6694 0.030 Uiso 1 1 calc R . .
C100 C 1.1285(5) 1.0813(5) 0.6203(5) 0.0187(12) Uani 1 1 d . . .
C101 C 1.2083(6) 1.1296(6) 0.7023(6) 0.0308(15) Uani 1 1 d . . .
C111 C 1.3098(6) 1.1973(6) 0.8056(6) 0.0306(15) Uani 1 1 d . . .
C112 C 1.3212(6) 1.3122(7) 0.8913(6) 0.0392(18) Uani 1 1 d . . .
H112 H 1.2644 1.3478 0.8801 0.047 Uiso 1 1 calc R . .
C113 C 1.4132(7) 1.3763(8) 0.9925(7) 0.052(2) Uani 1 1 d . . .
H113 H 1.4185 1.4544 1.0509 0.062 Uiso 1 1 calc R . .
C114 C 1.4969(7) 1.3269(9) 1.0085(7) 0.055(2) Uani 1 1 d . . .
H114 H 1.5603 1.3707 1.0782 0.066 Uiso 1 1 calc R . .
C115 C 1.4891(8) 1.2137(8) 0.9234(8) 0.067(3) Uani 1 1 d . . .
H115 H 1.5479 1.1802 0.9339 0.080 Uiso 1 1 calc R . .
C116 C 1.3975(8) 1.1500(8) 0.8249(8) 0.058(3) Uani 1 1 d . . .
H116 H 1.3926 1.0716 0.7675 0.069 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
Yb1 O1 2.371(5) . ?
Yb1 C100 2.522(6) . ?
Yb1 C100 2.542(6) 2_776 ?
Yb1 C4 2.713(6) . ?
Yb1 C5 2.720(5) . ?
Yb1 C3 2.729(6) . ?
Yb1 C1 2.729(6) . ?
Yb1 C2 2.740(6) . ?
Yb1 Yb1 3.6060(10) 2_776 ?
O1 C9 1.452(9) . ?
O1 C6 1.457(9) . ?
C1 C5 1.428(8) . ?
C1 C2 1.435(8) . ?
C1 C11 1.491(8) . ?
C2 C3 1.430(8) . ?
C2 C21 1.485(8) . ?
C3 C4 1.427(8) . ?
C3 C30 1.480(8) . ?
C4 C5 1.428(8) . ?
C4 C41 1.489(8) . ?
C5 C51 1.480(8) . ?
C6 C7 1.508(10) . ?
C7 C8 1.505(12) . ?
C8 C9 1.512(11) . ?
C11 C12 1.385(8) . ?
C11 C16 1.390(9) . ?
C12 C13 1.381(9) . ?
C13 C14 1.385(11) . ?
C14 C15 1.375(11) . ?
C15 C16 1.405(9) . ?
C21 C26 1.396(8) . ?
C21 C22 1.402(9) . ?
C22 C23 1.389(9) . ?
C23 C24 1.377(11) . ?
C24 C25 1.376(11) . ?
C25 C26 1.383(9) . ?
C30 C31 1.390(8) . ?
C30 C35 1.390(8) . ?
C31 C32 1.391(9) . ?
C32 C33 1.373(10) . ?
C33 C34 1.365(10) . ?
C34 C35 1.398(9) . ?
C41 C46 1.393(8) . ?
C41 C42 1.403(8) . ?
C42 C43 1.390(9) . ?
C43 C44 1.386(11) . ?
C44 C45 1.376(10) . ?
C45 C46 1.395(9) . ?
C51 C52 1.390(9) . ?
C51 C56 1.396(9) . ?
C52 C53 1.371(10) . ?
C53 C54 1.370(12) . ?
C54 C55 1.374(12) . ?
C55 C56 1.398(9) . ?
C100 C101 1.156(9) . ?
C100 Yb1 2.542(6) 2_776 ?
C101 C111 1.460(10) . ?
C111 C112 1.385(10) . ?
C111 C116 1.402(11) . ?
C112 C113 1.378(10) . ?
C113 C114 1.371(12) . ?
C114 C115 1.378(12) . ?
C115 C116 1.357(11) . ?
