#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:31:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180105 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/03/7100305.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_7100305
loop_
_publ_author_name
T.Cantat
F.Jaroschik
N.Mezailles
F.Nief
L.Ricard
'P. Le Floch'
_publ_section_title
;
New mono and bis-carbene samarium complexes: Synthesis,
X-Ray structure and reactivity.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b510327d
_journal_year                    2005
_chemical_formula_sum            'C94 H106 I2 O4 P4 S4 Sm2'
_chemical_formula_weight         2106.41
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 128.1740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.3380(10)
_cell_length_b                   27.1900(10)
_cell_length_c                   18.1090(10)
_cell_measurement_temperature    150.0(1)
_cell_volume                     9033.7(7)
_diffrn_ambient_temperature      150.0(1)
_exptl_crystal_density_diffrn    1.549
_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      'C 2/c'
_cod_database_code               7100305
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'
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
Sm1 Sm 0.0000 0.183817(11) 0.7500 0.02532(9) Uani 1 2 d S . .
Sm2 Sm 0.0000 -0.005447(11) 0.7500 0.02508(9) Uani 1 2 d S . .
I1 I -0.083604(13) 0.087764(10) 0.756045(17) 0.02838(8) Uani 1 1 d . . .
S1 S -0.12023(5) 0.22566(4) 0.73613(7) 0.0318(3) Uani 1 1 d . . .
S2 S 0.09473(5) -0.04793(4) 0.71246(7) 0.0318(3) Uani 1 1 d . . .
P1 P -0.07015(5) 0.28891(4) 0.74687(7) 0.0243(2) Uani 1 1 d . . .
P2 P 0.05961(6) -0.11021(4) 0.73365(7) 0.0266(3) Uani 1 1 d . . .
O1 O 0.08075(14) 0.17294(10) 0.9226(2) 0.0366(8) Uani 1 1 d . . .
O2 O 0.09128(14) 0.00258(10) 0.91958(18) 0.0326(7) Uani 1 1 d . . .
C1 C 0.0000 0.2710(2) 0.7500 0.0248(13) Uani 1 2 d S . .
C2 C -0.0477(2) 0.32310(14) 0.8481(3) 0.0284(10) Uani 1 1 d . . .
C3 C -0.1034(2) 0.33926(16) 0.8503(3) 0.0369(11) Uani 1 1 d . . .
H3 H -0.1529 0.3334 0.7982 0.044 Uiso 1 1 calc R . .
C4 C -0.0861(3) 0.36388(17) 0.9289(3) 0.0438(12) Uani 1 1 d . . .
H4 H -0.1240 0.3749 0.9302 0.053 Uiso 1 1 calc R . .
C5 C -0.0151(3) 0.37240(17) 1.0043(3) 0.0432(12) Uani 1 1 d . . .
H5 H -0.0039 0.3891 1.0579 0.052 Uiso 1 1 calc R . .
C6 C 0.0398(2) 0.35676(17) 1.0023(3) 0.0403(12) Uani 1 1 d . . .
H6 H 0.0892 0.3629 1.0544 0.048 Uiso 1 1 calc R . .
C7 C 0.0234(2) 0.33212(15) 0.9244(3) 0.0322(10) Uani 1 1 d . . .
H7 H 0.0618 0.3213 0.9237 0.039 Uiso 1 1 calc R . .
C8 C -0.13370(19) 0.33027(16) 0.6501(3) 0.0270(10) Uani 1 1 d . . .
C9 C -0.1189(2) 0.38028(16) 0.6584(3) 0.0324(10) Uani 1 1 d . . .
H9 H -0.0803 0.3937 0.7178 0.039 Uiso 1 1 calc R . .
C10 C -0.1598(2) 0.41066(18) 0.5812(3) 0.0426(12) Uani 1 1 d . . .
H10 H -0.1493 0.4449 0.5878 0.051 Uiso 1 1 calc R . .
C11 C -0.2152(2) 0.39203(19) 0.4953(3) 0.0439(13) Uani 1 1 d . . .
H11 H -0.2422 0.4130 0.4420 0.053 Uiso 1 1 calc R . .
C12 C -0.2319(2) 0.34303(19) 0.4863(3) 0.0457(13) Uani 1 1 d . . .
H12 H -0.2711 0.3301 0.4267 0.055 Uiso 1 1 calc R . .
C13 C -0.1921(2) 0.31228(16) 0.5632(3) 0.0346(11) Uani 1 1 d . . .
H13 H -0.2048 0.2785 0.5566 0.041 Uiso 1 1 calc R . .
C14 C 0.0000 -0.0920(2) 0.7500 0.0284(13) Uani 1 2 d S . .
C15 C 0.0205(2) -0.15338(16) 0.6368(3) 0.0295(10) Uani 1 1 d . . .
C16 C -0.0121(2) -0.13689(16) 0.5463(3) 0.0349(11) Uani 1 1 d . . .
H16 H -0.0077 -0.1034 0.5356 0.042 Uiso 1 1 calc R . .
C17 C -0.0513(2) -0.16964(19) 0.4708(3) 0.0445(13) Uani 1 1 d . . .
H17A H -0.1014 -0.1564 0.4263 0.053 Uiso 1 1 calc R . .
H17B H -0.0293 -0.1686 0.4385 0.053 Uiso 1 1 calc R . .
C18 C -0.0577(3) -0.21842(18) 0.4853(3) 0.0452(12) Uani 1 1 d . . .
H18 H -0.0845 -0.2405 0.4336 0.054 Uiso 1 1 calc R . .
C19 C -0.0252(2) -0.23489(17) 0.5742(3) 0.0441(12) Uani 1 1 d . . .
H19 H -0.0292 -0.2685 0.5847 0.053 Uiso 1 1 calc R . .
C20 C 0.0136(2) -0.20252(16) 0.6496(3) 0.0354(11) Uani 1 1 d . . .
H20 H 0.0359 -0.2144 0.7112 0.042 Uiso 1 1 calc R . .
C21 C 0.1392(2) -0.14329(15) 0.8314(3) 0.0307(10) Uani 1 1 d . . .
C22 C 0.1890(2) -0.16407(16) 0.8232(3) 0.0418(12) Uani 1 1 d . . .
H22 H 0.1813 -0.1621 0.7653 0.050 Uiso 1 1 calc R . .
C23 C 0.2509(2) -0.18803(17) 0.9000(4) 0.0527(15) Uani 1 1 d . . .
H23 H 0.2848 -0.2028 0.8941 0.063 Uiso 1 1 calc R . .
C24 C 0.2623(3) -0.19003(18) 0.9836(4) 0.0527(15) Uani 1 1 d . . .
H24 H 0.3045 -0.2059 1.0359 0.063 Uiso 1 1 calc R . .
C25 C 0.2136(2) -0.1695(2) 0.9928(3) 0.0542(15) Uani 1 1 d . . .
H25 H 0.2219 -0.1714 1.0511 0.065 Uiso 1 1 calc R . .
C26 C 0.1517(2) -0.14560(17) 0.9166(3) 0.0395(12) Uani 1 1 d . . .
H26 H 0.1181 -0.1310 0.9233 0.047 Uiso 1 1 calc R . .
C27 C 0.1087(3) 0.21258(19) 0.9834(3) 0.0548(14) Uani 1 1 d . . .
H27A H 0.0686 0.2345 0.9673 0.066 Uiso 1 1 calc R . .
H27B H 0.1420 0.2316 0.9779 0.066 Uiso 1 1 calc R . .
C28 C 0.1485(3) 0.19407(17) 1.0803(3) 0.0485(13) Uani 1 1 d . . .
H28A H 0.1186 0.1971 1.1017 0.058 Uiso 1 1 calc R . .
H28B H 0.1947 0.2123 1.1242 0.058 Uiso 1 1 calc R . .
C29 C 0.1632(2) 0.13990(17) 1.0735(3) 0.0423(12) Uani 1 1 d . . .
H29A H 0.2118 0.1357 1.0895 0.051 Uiso 1 1 calc R . .
H29B H 0.1601 0.1191 1.1158 0.051 Uiso 1 1 calc R . .
C30 C 0.1035(2) 0.12747(17) 0.9722(3) 0.0432(12) Uani 1 1 d . . .
H30A H 0.1219 0.1050 0.9481 0.052 Uiso 1 1 calc R . .
H30B H 0.0624 0.1113 0.9652 0.052 Uiso 1 1 calc R . .
C31 C 0.1676(2) -0.00578(19) 0.9636(3) 0.0452(13) Uani 1 1 d . . .
H31A H 0.1870 0.0211 0.9478 0.054 Uiso 1 1 calc R . .
H31B H 0.1739 -0.0373 0.9420 0.054 Uiso 1 1 calc R . .
C32 C 0.2067(3) -0.0072(2) 1.0677(3) 0.0650(17) Uani 1 1 d . . .
H32A H 0.2475 -0.0310 1.0990 0.078 Uiso 1 1 calc R . .
H32B H 0.2259 0.0256 1.0962 0.078 Uiso 1 1 calc R . .
C33 C 0.1490(3) -0.0232(2) 1.0749(3) 0.0659(17) Uani 1 1 d . . .
H33A H 0.1444 -0.0595 1.0721 0.079 Uiso 1 1 calc R . .
H33B H 0.1598 -0.0114 1.1341 0.079 Uiso 1 1 calc R . .
C34 C 0.0813(2) 0.00017(17) 0.9915(3) 0.0417(12) Uani 1 1 d . . .
H34A H 0.0380 -0.0198 0.9695 0.050 Uiso 1 1 calc R . .
H34B H 0.0750 0.0335 1.0073 0.050 Uiso 1 1 calc R . .
C35 C 0.0765(3) 0.3378(2) 0.2625(4) 0.082(2) Uani 1 1 d . . .
H35A H 0.0309 0.3502 0.2051 0.123 Uiso 1 1 calc R . .
H35B H 0.0883 0.3564 0.3167 0.123 Uiso 1 1 calc R . .
H35C H 0.0708 0.3029 0.2705 0.123 Uiso 1 1 calc R . .
C36 C 0.1359(2) 0.3435(2) 0.2555(3) 0.0469(13) Uani 1 1 d . . .
C37 C 0.1590(3) 0.3901(2) 0.2517(3) 0.0612(16) Uani 1 1 d . . .
H37 H 0.1367 0.4188 0.2534 0.073 Uiso 1 1 calc R . .
C38 C 0.2156(3) 0.3939(2) 0.2454(3) 0.0657(17) Uani 1 1 d . . .
H38 H 0.2313 0.4256 0.2422 0.079 Uiso 1 1 calc R . .
C39 C 0.2482(3) 0.3536(3) 0.2436(4) 0.0654(17) Uani 1 1 d . . .
H39 H 0.2868 0.3569 0.2397 0.078 Uiso 1 1 calc R . .
C40 C 0.2262(3) 0.3092(2) 0.2474(4) 0.0649(17) Uani 1 1 d . . .
H40 H 0.2498 0.2809 0.2468 0.078 Uiso 1 1 calc R . .
C41 C 0.1703(3) 0.3034(2) 0.2523(3) 0.0540(14) Uani 1 1 d . . .
H41 H 0.1551 0.2713 0.2534 0.065 Uiso 1 1 calc R . .
C42 C 0.5099(3) -0.0165(3) 0.6334(5) 0.102(2) Uani 1 1 d . . .
H42A H 0.5415 -0.0064 0.6177 0.154 Uiso 1 1 calc R . .
H42B H 0.5046 -0.0523 0.6288 0.154 Uiso 1 1 calc R . .
H42C H 0.5316 -0.0060 0.6976 0.154 Uiso 1 1 calc R . .
C43 C 0.4398(3) 0.0060(2) 0.5692(5) 0.0730(18) Uani 1 1 d . . .
C44 C 0.4154(3) 0.04174(19) 0.6004(4) 0.0602(15) Uani 1 1 d . . .
H44 H 0.4454 0.0522 0.6641 0.072 Uiso 1 1 calc R . .
C45 C 0.3468(3) 0.0611(2) 0.5357(5) 0.0728(18) Uani 1 1 d . . .
H45 H 0.3302 0.0857 0.5558 0.087 Uiso 1 1 calc R . .
C46 C 0.3007(3) 0.0462(2) 0.4421(5) 0.080(2) Uani 1 1 d . . .
H46 H 0.2533 0.0599 0.4001 0.096 Uiso 1 1 calc R . .
C47 C 0.3234(4) 0.0128(2) 0.4116(5) 0.085(2) Uani 1 1 d . . .
H47 H 0.2928 0.0032 0.3475 0.102 Uiso 1 1 calc R . .
C48 C 0.3941(4) -0.0084(2) 0.4765(5) 0.0732(18) Uani 1 1 d . . .
H48 H 0.4098 -0.0329 0.4552 0.088 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
Sm1 C1 2.371(6) . ?
Sm1 O1 2.476(3) 2_556 ?
Sm1 O1 2.476(3) . ?
Sm1 S1 2.8913(11) 2_556 ?
Sm1 S1 2.8913(11) . ?
Sm1 P1 3.2762(11) 2_556 ?
Sm1 P1 3.2762(11) . ?
Sm1 I1 3.3021(4) . ?
Sm1 I1 3.3021(4) 2_556 ?
Sm2 C14 2.352(6) . ?
Sm2 O2 2.435(3) . ?
Sm2 O2 2.435(3) 2_556 ?
Sm2 S2 2.9225(11) 2_556 ?
Sm2 S2 2.9225(11) . ?
Sm2 I1 3.2413(4) 2_556 ?
Sm2 I1 3.2413(4) . ?
Sm2 P2 3.2627(11) 2_556 ?
Sm2 P2 3.2627(11) . ?
S1 P1 2.0199(15) . ?
S2 P2 2.0187(15) . ?
P1 C1 1.6750(19) . ?
P1 C2 1.820(4) . ?
P1 C8 1.823(4) . ?
P2 C14 1.667(2) . ?
P2 C15 1.819(4) . ?
P2 C21 1.825(4) . ?
O1 C27 1.382(5) . ?
O1 C30 1.424(5) . ?
O2 C31 1.451(5) . ?
O2 C34 1.459(5) . ?
C1 P1 1.6750(19) 2_556 ?
C2 C7 1.374(5) . ?
C2 C3 1.396(5) . ?
C3 C4 1.388(6) . ?
C4 C5 1.365(6) . ?
C5 C6 1.373(6) . ?
C6 C7 1.385(6) . ?
C8 C13 1.386(5) . ?
C8 C9 1.388(5) . ?
C9 C10 1.378(6) . ?
C10 C11 1.365(6) . ?
C11 C12 1.369(6) . ?
C12 C13 1.380(6) . ?
C14 P2 1.667(2) 2_556 ?
C15 C20 1.382(6) . ?
C15 C16 1.387(5) . ?
C16 C17 1.397(6) . ?
C17 C18 1.377(6) . ?
C18 C19 1.365(6) . ?
C19 C20 1.389(6) . ?
C21 C22 1.381(6) . ?
C21 C26 1.383(6) . ?
C22 C23 1.401(6) . ?
C23 C24 1.366(7) . ?
C24 C25 1.365(7) . ?
C25 C26 1.396(6) . ?
C27 C28 1.477(6) . ?
C28 C29 1.534(6) . ?
C29 C30 1.503(5) . ?
C31 C32 1.503(6) . ?
C32 C33 1.496(7) . ?
C33 C34 1.494(6) . ?
C35 C36 1.478(7) . ?
C36 C41 1.376(7) . ?
C36 C37 1.395(7) . ?
C37 C38 1.397(8) . ?
C38 C39 1.346(8) . ?
C39 C40 1.331(8) . ?
C40 C41 1.369(7) . ?
C42 C43 1.431(8) . ?
C43 C48 1.377(8) . ?
C43 C44 1.409(8) . ?
C44 C45 1.377(7) . ?
C45 C46 1.394(8) . ?
C46 C47 1.329(8) . ?
C47 C48 1.429(8) . ?
