
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
###########################################################################
#
#  This CIF contains data generated directly from one or more entries in
#  the Cambridge Structural Database and will include bibliographic, 
#  chemical, crystal, experimental, refinement, and atomic coordinate data,
#  as available.
#     
#  Copyright  2009  The Cambridge Crystallographic Data Centre
# 
#  This CIF is provided on the understanding that it is used for bona fide 
#  research purposes only.  It may contain copyright material of the CCDC
#  or of third parties, and may not be copied or further disseminated in 
#  any form, whether machine-readable or not, except for the purpose of 
#  generating routine backup copies on your local computer system.
# 
#  For further information about the CCDC, data deposition and data 
#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
#  download  Mercury and enCIFer from this site to visualise CIF-encoded 
#  structures and to carry out CIF format checking respectively.
#
###########################################################################

data_CSD_CIF_VEMZOC01
_audit_creation_date 1991-06-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VEMZOC01
_chemical_formula_sum 'C30 H72 Ce2 O10'
_chemical_formula_moiety
;
C30 H72 Ce2 O10
;
_journal_coden_Cambridge 9
_journal_volume 29
_journal_year 1990
_journal_page_first 3126
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"B.A.Vaartstra"
"J.C.Huffman"
"P.S.Gradeff"
"L.G.Hubert-Pfalzgraf"
"J.-C.Daran"
"S.Parraud"
"K.Yunlu"
"K.G.Caulton"
_chemical_name_systematic
;
bis(μ₂-Isopropoxo)-tetrakis(isopropoxy)-bis(isopropanol)-di-cerium(iv)
;
_chemical_melting_point 373.15
_cell_volume   1030.119
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.408
_exptl_special_details
;
Melting point range 373.15-375.15K

;
_diffrn_ambient_temperature 118.15
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.048
_refine_ls_wR_factor_gt 0.048
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 11.385(4)
_cell_length_b 12.144(5)
_cell_length_c 9.009(3)
_cell_angle_alpha 109.72(1)
_cell_angle_beta 111.54(2)
_cell_angle_gamma 65.70(1)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Ce 1.67
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ce1 Ce 0.62927(5) 0.34277(4) 0.4599(1)
O1 O 0.5440(5) 0.5433(5) 0.4151(7)
C1 C 0.5796(9) 0.5689(9) 0.2953(11)
C2 C 0.6689(12) 0.6505(12) 0.3842(14)
C3 C 0.4583(11) 0.6244(9) 0.1687(12)
O2 O 0.4264(7) 0.3557(6) 0.2172(8)
C4 C 0.374(1) 0.2656(8) 0.0836(11)
C5 C 0.2982(13) 0.2188(12) 0.1408(17)
C6 C 0.4897(12) 0.1648(10) 0.0292(14)
O3 O 0.7647(6) 0.2786(6) 0.3204(8)
C7 C 0.8426(15) 0.2478(13) 0.2143(19)
C8 C 0.9494(16) 0.3038(16) 0.2888(20)
C9 C 0.8804(17) 0.1158(13) 0.1356(21)
O4 O 0.6381(6) 0.1704(5) 0.4725(7)
C10 C 0.663(1) 0.0433(8) 0.4560(12)
C11 C 0.7822(11) -0.0359(9) 0.3864(14)
C12 C 0.6818(14) 0.0179(10) 0.6175(14)
O5 O 0.7523(6) 0.4150(5) 0.6947(7)
C13 C 0.8796(9) 0.3764(9) 0.8072(11)
C14 C 0.9793(12) 0.4142(13) 0.7790(17)
C15 C 0.9255(12) 0.2396(11) 0.7970(17)
H1 H 0.642(10) 0.494(9) 0.247(12)
H2 H 0.701(12) 0.667(12) 0.303(16)
H3 H 0.613(10) 0.738(10) 0.439(13)
H4 H 0.777(13) 0.597(12) 0.487(16)
H5 H 0.479(11) 0.636(10) 0.079(15)
H6 H 0.396(12) 0.587(12) 0.122(15)
H7 H 0.391(12) 0.706(12) 0.213(15)
H8 H 0.369(12) 0.410(11) 0.242(15)
H9 H 0.310(11) 0.316(10) -0.012(14)
H10 H 0.226(12) 0.278(11) 0.174(14)
H11 H 0.271(16) 0.149(16) 0.051(21)
H12 H 0.347(14) 0.186(13) 0.241(19)
H13 H 0.466(12) 0.110(12) -0.055(16)
H14 H 0.538(14) 0.189(13) -0.006(18)
H15 H 0.550(11) 0.119(10) 0.107(14)
H16? H 0.079(25) 0.310(24) 0.098(33)
H17 H 0.996(15) 0.283(14) 0.220(19)
H18 H 0.927(16) 0.390(16) 0.320(21)
H19? H 1.005(20) 0.227(19) 0.398(27)
H20 H 0.805(17) 0.092(15) 0.084(20)
H21 H 0.948(18) 0.084(16) 0.086(22)
H22 H 0.903(23) 0.086(21) 0.201(28)
H23 H 0.592(10) 0.023(9) 0.380(12)
H24 H 0.783(11) -0.113(11) 0.368(13)
H25 H 0.761(11) -0.019(10) 0.261(15)
H26 H 0.847(12) -0.007(11) 0.472(16)
H27 H 0.714(12) -0.086(12) 0.606(15)
H28 H 0.760(15) 0.022(13) 0.687(17)
H29 H 0.616(15) 0.052(13) 0.660(17)
H30 H 0.855(12) 0.420(11) 0.921(16)
H31 H 0.982(11) 0.389(11) 0.675(16)
H32 H 0.961(14) 0.497(14) 0.795(18)
H33 H 1.059(13) 0.398(11) 0.859(16)
H34 H 0.941(10) 0.201(10) 0.701(14)
H35 H 1.016(13) 0.212(11) 0.876(11)
H36 H 0.867(15) 0.225(13) 0.807(17)
O1A O 0.4560(5) 0.4567(5) 0.5849(7)
Ce1A Ce 0.37073(5) 0.65723(4) 0.5401(1)
C1A C 0.4204(9) 0.4311(9) 0.7047(11)
O2A O 0.5736(7) 0.6443(6) 0.7828(8)
O3A O 0.2353(6) 0.7214(6) 0.6796(8)
O4A O 0.3619(6) 0.8296(5) 0.5275(7)
O5A O 0.2477(6) 0.5850(5) 0.3053(7)
C2A C 0.3311(12) 0.3495(12) 0.6158(14)
C3A C 0.5417(11) 0.3756(9) 0.8313(12)
H1A H 0.358(10) 0.506(9) 0.753(12)
C4A C 0.626(1) 0.7344(8) 0.9164(11)
H8A H 0.631(12) 0.590(11) 0.758(15)
C7A C 0.1574(15) 0.7522(13) 0.7857(19)
C10A C 0.337(1) 0.9567(8) 0.5440(12)
C13A C 0.1204(9) 0.6236(9) 0.1928(11)
H2A H 0.299(12) 0.333(12) 0.697(16)
H3A H 0.387(10) 0.262(10) 0.561(13)
H4A H 0.223(13) 0.403(12) 0.513(16)
H5A H 0.521(11) 0.364(10) 0.921(15)
H6A H 0.604(12) 0.413(12) 0.878(15)
H7A H 0.609(12) 0.294(12) 0.787(15)
C5A C 0.7018(13) 0.7812(12) 0.8592(17)
C6A C 0.5103(12) 0.8352(10) 0.9708(14)
H9A H 0.690(11) 0.684(10) 1.012(14)
C8A C 0.0506(16) 0.6962(16) 0.7112(20)
C9A C 0.1196(17) 0.8842(13) 0.8644(21)
C11A C 0.2178(11) 1.0359(9) 0.6136(14)
C12A C 0.3182(14) 0.9821(10) 0.3825(14)
H23A H 0.408(10) 0.977(9) 0.620(12)
C14A C 0.0207(12) 0.5858(13) 0.2210(17)
C15A C 0.0745(12) 0.7604(11) 0.2030(17)
H30A H 0.145(12) 0.580(11) 0.079(16)
H10A H 0.774(12) 0.722(11) 0.826(14)
H11A H 0.729(16) 0.851(16) 0.949(21)
H12A H 0.653(14) 0.814(13) 0.759(19)
H13A H 0.534(12) 0.890(12) 1.055(16)
H14A H 0.462(14) 0.811(13) 1.006(18)
H15A H 0.450(11) 0.881(10) 0.893(14)
H17A H 0.004(15) 0.717(14) 0.780(19)
H18A H 0.073(16) 0.610(16) 0.680(21)
H20A H 0.195(17) 0.908(15) 0.916(20)
H21A H 0.052(18) 0.916(16) 0.914(22)
H22A H 0.097(23) 0.914(21) 0.799(28)
H24A H 0.217(11) 1.113(11) 0.632(13)
H25A H 0.239(11) 1.019(10) 0.739(15)
H26A H 0.153(12) 1.007(11) 0.528(16)
H27A H 0.286(12) 1.086(12) 0.394(15)
H28A H 0.240(15) 0.978(13) 0.313(17)
H29A H 0.384(15) 0.948(13) 0.340(17)
H31A H 0.018(11) 0.611(11) 0.325(16)
H32A H 0.039(14) 0.503(14) 0.205(18)
H33A H -0.059(13) 0.602(11) 0.141(16)
H34A H 0.059(10) 0.799(10) 0.299(14)
H35A H -0.016(13) 0.788(11) 0.124(11)
H36A H 0.133(15) 0.775(13) 0.193(17)
#END
