#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:32:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180107 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/05/7100565.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_7100565
loop_
_publ_author_name
'Polly Arnold'
'Stephen T. Liddle'
_publ_section_title
;
Regioselective C-H activation of lanthanide-bound
N-heterocyclic carbenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b511265f
_journal_year                    2005
_chemical_formula_moiety         'C58 H116 Ce2 I2 N8 Si6'
_chemical_formula_sum            'C58 H116 Ce2 I2 N8 Si6'
_chemical_formula_weight         1628.17
_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                 95.838(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.7912(12)
_cell_length_b                   14.8947(15)
_cell_length_c                   22.118(2)
_cell_measurement_temperature    150(2)
_cell_volume                     3864.4(7)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.399
_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               7100565
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
Ce1 Ce 0.91835(3) 0.64232(3) 0.533021(17) 0.02564(12) Uani 1 1 d . . .
I1 I 0.83808(5) 0.45478(4) 0.47466(3) 0.04591(17) Uani 1 1 d . . .
N1 N 0.6093(5) 0.7209(4) 0.5199(3) 0.0307(13) Uani 1 1 d . . .
N2 N 0.9641(5) 0.7365(4) 0.4603(3) 0.0324(14) Uani 1 1 d . . .
N3 N 0.6991(5) 0.7661(4) 0.4464(3) 0.0304(13) Uani 1 1 d . . .
C2 C 0.7073(6) 0.7065(5) 0.4931(3) 0.0303(15) Uani 1 1 d . . .
C4 C 0.6005(6) 0.8186(5) 0.4436(3) 0.0342(16) Uani 1 1 d . . .
C5 C 0.5455(7) 0.7887(5) 0.4908(4) 0.0359(17) Uani 1 1 d . . .
H5A H 0.4750 0.8109 0.5019 0.043 Uiso 1 1 calc R . .
C6 C 0.5707(7) 0.6704(5) 0.5725(4) 0.0382(18) Uani 1 1 d . . .
C7 C 0.4561(7) 0.6268(7) 0.5508(5) 0.054(2) Uani 1 1 d . . .
H7A H 0.4671 0.5822 0.5194 0.081 Uiso 1 1 calc R . .
H7B H 0.4027 0.6730 0.5339 0.081 Uiso 1 1 calc R . .
H7C H 0.4251 0.5974 0.5852 0.081 Uiso 1 1 calc R . .
C8 C 0.5588(10) 0.7359(7) 0.6238(4) 0.064(3) Uani 1 1 d . . .
H8A H 0.6337 0.7610 0.6378 0.095 Uiso 1 1 calc R . .
H8B H 0.5280 0.7045 0.6575 0.095 Uiso 1 1 calc R . .
H8C H 0.5070 0.7845 0.6094 0.095 Uiso 1 1 calc R . .
C9 C 0.6579(7) 0.5973(6) 0.5922(4) 0.048(2) Uani 1 1 d . . .
H9A H 0.7318 0.6251 0.6047 0.072 Uiso 1 1 calc R . .
H9B H 0.6654 0.5564 0.5581 0.072 Uiso 1 1 calc R . .
H9C H 0.6322 0.5635 0.6263 0.072 Uiso 1 1 calc R . .
C10 C 0.7750(7) 0.7718(5) 0.3978(3) 0.0386(18) Uani 1 1 d . . .
H10A H 0.7983 0.8351 0.3934 0.046 Uiso 1 1 calc R . .
H10B H 0.7321 0.7532 0.3590 0.046 Uiso 1 1 calc R . .
C11 C 0.8825(7) 0.7132(5) 0.4092(3) 0.0331(16) Uani 1 1 d . . .
H11A H 0.8578 0.6505 0.4149 0.040 Uiso 1 1 calc R . .
H11B H 0.9226 0.7146 0.3720 0.040 Uiso 1 1 calc R . .
C12 C 1.0583(7) 0.7960(6) 0.4472(4) 0.043(2) Uani 1 1 d . . .
C13 C 1.0174(11) 0.8862(7) 0.4188(6) 0.077(4) Uani 1 1 d . . .
H13A H 0.9700 0.9171 0.4462 0.115 Uiso 1 1 calc R . .
H13B H 0.9725 0.8752 0.3797 0.115 Uiso 1 1 calc R . .
H13C H 1.0835 0.9236 0.4124 0.115 Uiso 1 1 calc R . .
C14 C 1.1326(8) 0.7498(7) 0.4022(4) 0.057(3) Uani 1 1 d . . .
H14A H 1.1606 0.6922 0.4192 0.086 Uiso 1 1 calc R . .
H14B H 1.1975 0.7885 0.3958 0.086 Uiso 1 1 calc R . .
H14C H 1.0867 0.7396 0.3634 0.086 Uiso 1 1 calc R . .
C15 C 1.1291(9) 0.8135(7) 0.5058(5) 0.062(3) Uani 1 1 d . . .
H15A H 1.0862 0.8513 0.5318 0.094 Uiso 1 1 calc R . .
H15B H 1.1994 0.8444 0.4978 0.094 Uiso 1 1 calc R . .
H15C H 1.1481 0.7564 0.5264 0.094 Uiso 1 1 calc R . .
Si1 Si 0.55411(19) 0.91055(15) 0.38811(10) 0.0371(5) Uani 1 1 d . . .
C16 C 0.4135(8) 0.9496(7) 0.4080(5) 0.062(3) Uani 1 1 d . . .
H16A H 0.3826 0.9942 0.3782 0.093 Uiso 1 1 calc R . .
H16B H 0.4222 0.9767 0.4486 0.093 Uiso 1 1 calc R . .
H16C H 0.3611 0.8984 0.4078 0.093 Uiso 1 1 calc R . .
C17 C 0.5424(9) 0.8689(6) 0.3086(4) 0.054(2) Uani 1 1 d . . .
H17A H 0.5039 0.9141 0.2815 0.081 Uiso 1 1 calc R . .
H17B H 0.4983 0.8130 0.3057 0.081 Uiso 1 1 calc R . .
H17C H 0.6188 0.8576 0.2965 0.081 Uiso 1 1 calc R . .
C18 C 0.6574(8) 1.0044(6) 0.3993(4) 0.050(2) Uani 1 1 d . . .
H18A H 0.6252 1.0579 0.3783 0.076 Uiso 1 1 calc R . .
H18B H 0.7284 0.9877 0.3827 0.076 Uiso 1 1 calc R . .
H18C H 0.6731 1.0171 0.4428 0.076 Uiso 1 1 calc R . .
N4 N 0.9390(5) 0.6911(4) 0.6352(3) 0.0323(14) Uani 1 1 d . . .
Si2 Si 0.9347(2) 0.80309(15) 0.65138(10) 0.0408(5) Uani 1 1 d . . .
C19 C 0.8575(10) 0.8314(7) 0.7193(5) 0.065(3) Uani 1 1 d . . .
H19A H 0.7791 0.8089 0.7129 0.098 Uiso 1 1 calc R . .
H19B H 0.8565 0.8966 0.7247 0.098 Uiso 1 1 calc R . .
H19C H 0.8968 0.8033 0.7557 0.098 Uiso 1 1 calc R . .
C20 C 1.0794(9) 0.8538(7) 0.6690(5) 0.067(3) Uani 1 1 d . . .
H20A H 1.1319 0.8279 0.6422 0.101 Uiso 1 1 calc R . .
H20B H 1.1073 0.8413 0.7114 0.101 Uiso 1 1 calc R . .
H20C H 1.0747 0.9189 0.6627 0.101 Uiso 1 1 calc R . .
C21 C 0.8577(8) 0.8644(5) 0.5865(4) 0.049(2) Uani 1 1 d . . .
H21A H 0.7775 0.8458 0.5817 0.073 Uiso 1 1 calc R . .
H21B H 0.8925 0.8506 0.5492 0.073 Uiso 1 1 calc R . .
H21C H 0.8623 0.9291 0.5942 0.073 Uiso 1 1 calc R . .
Si3 Si 0.9613(2) 0.60911(15) 0.68935(9) 0.0375(5) Uani 1 1 d . . .
C22 C 0.8511(9) 0.6057(7) 0.7453(4) 0.056(3) Uani 1 1 d . . .
H22A H 0.8673 0.5553 0.7734 0.084 Uiso 1 1 calc R . .
H22B H 0.7753 0.5981 0.7234 0.084 Uiso 1 1 calc R . .
H22C H 0.8535 0.6621 0.7683 0.084 Uiso 1 1 calc R . .
C23 C 1.1024(9) 0.6192(8) 0.7342(5) 0.065(3) Uani 1 1 d . . .
H23A H 1.1143 0.5678 0.7618 0.097 Uiso 1 1 calc R . .
H23B H 1.1050 0.6749 0.7580 0.097 Uiso 1 1 calc R . .
H23C H 1.1624 0.6204 0.7066 0.097 Uiso 1 1 calc R . .
C24 C 0.9541(9) 0.4971(6) 0.6524(4) 0.048(2) Uani 1 1 d . . .
H24A H 0.9609 0.4502 0.6837 0.072 Uiso 1 1 calc R . .
H24B H 1.0165 0.4912 0.6267 0.072 Uiso 1 1 calc R . .
H24C H 0.8810 0.4907 0.6275 0.072 Uiso 1 1 calc R . .
C25 C 0.3311(9) 0.4568(8) 0.6835(6) 0.075(3) Uani 1 1 d . . .
H25A H 0.3293 0.4982 0.7178 0.112 Uiso 1 1 calc R . .
H25B H 0.2718 0.4111 0.6853 0.112 Uiso 1 1 calc R . .
H25C H 0.3174 0.4903 0.6453 0.112 Uiso 1 1 calc R . .
C26 C 0.4432(9) 0.4132(6) 0.6865(5) 0.056(2) Uani 1 1 d . . .
C27 C 0.5048(9) 0.3930(7) 0.7409(5) 0.059(3) Uani 1 1 d . . .
H27A H 0.4726 0.4046 0.7778 0.071 Uiso 1 1 calc R . .
C28 C 0.6123(11) 0.3564(9) 0.7429(6) 0.081(4) Uani 1 1 d . . .
H28A H 0.6537 0.3440 0.7811 0.098 Uiso 1 1 calc R . .
C29 C 0.6599(10) 0.3377(8) 0.6909(5) 0.072(3) Uani 1 1 d . . .
H29A H 0.7341 0.3123 0.6925 0.086 Uiso 1 1 calc R . .
C30 C 0.5985(10) 0.3562(7) 0.6355(5) 0.065(3) Uani 1 1 d . . .
H30A H 0.6311 0.3438 0.5989 0.078 Uiso 1 1 calc R . .
C31 C 0.4936(9) 0.3913(6) 0.6332(5) 0.054(2) Uani 1 1 d . . .
H31A H 0.4521 0.4017 0.5947 0.065 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
Ce1 N2 2.241(6) . ?
Ce1 N4 2.364(6) . ?
Ce1 C2 2.728(8) . ?
Ce1 C11 2.925(7) . ?
Ce1 I1 3.1806(7) . ?
Ce1 I1 3.2354(7) 3_766 ?
Ce1 Si3 3.479(2) . ?
I1 Ce1 3.2354(7) 3_766 ?
N1 C2 1.367(9) . ?
N1 C5 1.378(10) . ?
N1 C6 1.495(9) . ?
N2 C11 1.449(10) . ?
N2 C12 1.473(9) . ?
N3 C2 1.357(9) . ?
N3 C4 1.397(10) . ?
N3 C10 1.469(9) . ?
C4 C5 1.359(11) . ?
C4 Si1 1.882(8) . ?
C6 C8 1.515(13) . ?
C6 C9 1.530(12) . ?
C6 C7 1.531(12) . ?
C10 C11 1.538(11) . ?
C12 C15 1.492(13) . ?
C12 C13 1.539(13) . ?
C12 C14 1.552(12) . ?
Si1 C16 1.852(10) . ?
Si1 C18 1.854(9) . ?
Si1 C17 1.858(9) . ?
N4 Si2 1.707(6) . ?
N4 Si3 1.712(7) . ?
Si2 C21 1.859(10) . ?
Si2 C20 1.870(10) . ?
Si2 C19 1.881(9) . ?
Si3 C23 1.855(10) . ?
Si3 C24 1.856(9) . ?
Si3 C22 1.884(9) . ?
C25 C26 1.469(15) . ?
C26 C27 1.374(14) . ?
C26 C31 1.412(14) . ?
C27 C28 1.377(15) . ?
C28 C29 1.359(16) . ?
C29 C30 1.386(16) . ?
C30 C31 1.338(15) . ?
