#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/05/7100517.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_7100517
loop_
_publ_author_name
'Clotilde Policar'
'Francois Bellot'
'Renaud Hardre'
'Giorgio Pelosi'
'Michel Therisod'
_publ_section_title
;
Superoxide Dismutase Activity of Cobalt(II) Complexes
Based on a Sugar Plateform.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b508893c
_journal_year                    2005
_chemical_formula_sum            'C26 H29 Co F12 N3 O6 P2'
_chemical_formula_weight         828.39
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1390(10)
_cell_length_b                   16.795(2)
_cell_length_c                   18.882(3)
_cell_measurement_temperature    298(2)
_cell_volume                     3215.3(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.711
_cod_database_code               7100517
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
Co1 Co 0.57113(5) 0.06379(3) 0.27585(3) 0.04519(16) Uani 1 1 d . . .
P1 P 0.39157(14) -0.20311(8) 0.63738(8) 0.0744(4) Uani 1 1 d . . .
P2 P 0.47665(13) 0.12853(8) 0.55109(7) 0.0609(3) Uani 1 1 d . . .
F1 F 0.3989(9) -0.2460(4) 0.7100(3) 0.211(3) Uani 1 1 d . . .
F2 F 0.5174(6) -0.1621(4) 0.6619(4) 0.217(3) Uani 1 1 d . . .
F3 F 0.4693(5) -0.2762(3) 0.6058(3) 0.154(2) Uani 1 1 d . . .
F4 F 0.3087(6) -0.1388(4) 0.6726(4) 0.193(3) Uani 1 1 d . . .
F5 F 0.2648(5) -0.2541(4) 0.6181(4) 0.171(2) Uani 1 1 d . . .
F6 F 0.3866(11) -0.1688(3) 0.5652(3) 0.236(4) Uani 1 1 d . . .
F7 F 0.4347(4) 0.1020(2) 0.47393(16) 0.1048(11) Uani 1 1 d . . .
F8 F 0.5188(3) 0.1553(2) 0.62832(16) 0.0944(10) Uani 1 1 d . . .
F9 F 0.4283(5) 0.0483(2) 0.5816(2) 0.1371(16) Uani 1 1 d . . .
F10 F 0.3400(4) 0.1688(3) 0.5603(3) 0.151(2) Uani 1 1 d . . .
F11 F 0.5392(5) 0.2080(2) 0.5205(2) 0.1311(15) Uani 1 1 d . . .
F12 F 0.6179(4) 0.0889(3) 0.5405(2) 0.1218(14) Uani 1 1 d . . .
O1 O 0.9463(3) 0.01646(18) 0.30875(15) 0.0586(7) Uani 1 1 d . . .
O2 O 0.7445(3) 0.13122(15) 0.31891(15) 0.0483(6) Uani 1 1 d . . .
O3 O 0.6167(3) 0.00662(16) 0.36759(15) 0.0514(7) Uani 1 1 d . . .
O4 O 0.7110(3) -0.01790(16) 0.23557(15) 0.0535(7) Uani 1 1 d . . .
O5 O 0.9561(3) 0.0830(2) 0.46887(16) 0.0658(8) Uani 1 1 d . . .
O6 O 1.1083(3) 0.0353(2) 0.39318(19) 0.0826(11) Uani 1 1 d . . .
N3 N 0.5951(3) 0.1023(2) 0.17322(17) 0.0524(8) Uani 1 1 d . . .
N2 N 0.4156(3) -0.01655(18) 0.28885(18) 0.0512(8) Uani 1 1 d . . .
N1 N 0.4846(3) 0.1676(2) 0.31648(17) 0.0472(8) Uani 1 1 d . . .
C1 C 1.0141(4) 0.0729(3) 0.3499(2) 0.0592(11) Uani 1 1 d . . .
C2 C 0.9249(5) 0.1177(3) 0.4028(2) 0.0547(10) Uani 1 1 d . . .
C3 C 0.7781(4) 0.1021(3) 0.3884(2) 0.0474(10) Uani 1 1 d . . .
C4 C 0.7528(4) 0.0129(3) 0.3902(2) 0.0522(10) Uani 1 1 d . . .
C5 C 0.8485(4) -0.0333(3) 0.3417(3) 0.0571(11) Uani 1 1 d . . .
C6 C 0.7810(4) -0.0738(2) 0.2792(3) 0.0602(11) Uani 1 1 d . . .
H1A H 0.8469 -0.1009 0.2508 0.072 Uiso 1 1 calc R . .
H1B H 0.7198 -0.1135 0.2968 0.072 Uiso 1 1 calc R . .
C19 C 0.7830(5) 0.0130(3) 0.1767(2) 0.0632(12) Uani 1 1 d . . .
H7A H 0.8042 -0.0297 0.1441 0.076 Uiso 1 1 calc R . .
H7B H 0.8649 0.0365 0.1930 0.076 Uiso 1 1 calc R . .
C20 C 0.7026(4) 0.0742(3) 0.1399(2) 0.0527(10) Uani 1 1 d . . .
C21 C 0.7407(5) 0.1025(3) 0.0744(2) 0.0712(14) Uani 1 1 d . . .
H9 H 0.8158 0.0827 0.0523 0.085 Uiso 1 1 calc R . .
C22 C 0.6656(6) 0.1608(3) 0.0423(3) 0.0787(15) Uani 1 1 d . . .
H10 H 0.6910 0.1820 -0.0011 0.094 Uiso 1 1 calc R . .
C23 C 0.5543(6) 0.1868(3) 0.0748(2) 0.0723(14) Uani 1 1 d . . .
H11 H 0.5011 0.2246 0.0529 0.087 Uiso 1 1 calc R . .
C24 C 0.5207(5) 0.1570(3) 0.1398(2) 0.0653(12) Uani 1 1 d . . .
H12 H 0.4441 0.1752 0.1616 0.078 Uiso 1 1 calc R . .
C13 C 0.5356(4) -0.0548(3) 0.3958(2) 0.0582(11) Uani 1 1 d . . .
H13A H 0.5062 -0.0410 0.4432 0.070 Uiso 1 1 calc R . .
H13B H 0.5841 -0.1045 0.3983 0.070 Uiso 1 1 calc R . .
C14 C 0.4188(4) -0.0630(2) 0.3465(2) 0.0527(9) Uani 1 1 d . . .
C15 C 0.3207(5) -0.1177(3) 0.3609(3) 0.0701(13) Uani 1 1 d . . .
H15 H 0.3241 -0.1487 0.4016 0.084 Uiso 1 1 calc R . .
C16 C 0.2184(5) -0.1254(3) 0.3141(3) 0.0775(15) Uani 1 1 d . . .
H16 H 0.1520 -0.1623 0.3228 0.093 Uiso 1 1 calc R . .
C17 C 0.2135(5) -0.0797(3) 0.2552(3) 0.0748(15) Uani 1 1 d . . .
H17 H 0.1443 -0.0848 0.2233 0.090 Uiso 1 1 calc R . .
C18 C 0.3139(4) -0.0249(3) 0.2434(3) 0.0613(12) Uani 1 1 d . . .
H18 H 0.3109 0.0068 0.2031 0.074 Uiso 1 1 calc R . .
C7 C 0.7103(4) 0.2135(3) 0.3162(3) 0.0624(12) Uani 1 1 d . . .
H19A H 0.7282 0.2340 0.2691 0.075 Uiso 1 1 calc R . .
H19B H 0.7647 0.2428 0.3495 0.075 Uiso 1 1 calc R . .
C8 C 0.5679(5) 0.2268(2) 0.3337(2) 0.0520(10) Uani 1 1 d . . .
C9 C 0.5241(6) 0.2955(3) 0.3661(3) 0.0738(14) Uani 1 1 d . . .
H21 H 0.5836 0.3349 0.3795 0.089 Uiso 1 1 calc R . .
C10 C 0.3914(6) 0.3050(3) 0.3784(3) 0.0848(17) Uani 1 1 d . . .
H22 H 0.3598 0.3517 0.3987 0.102 Uiso 1 1 calc R . .
C11 C 0.3051(6) 0.2445(4) 0.3602(3) 0.0796(16) Uani 1 1 d . . .
H23 H 0.2151 0.2498 0.3685 0.096 Uiso 1 1 calc R . .
C12 C 0.3548(5) 0.1767(3) 0.3297(3) 0.0633(12) Uani 1 1 d . . .
H24 H 0.2972 0.1357 0.3178 0.076 Uiso 1 1 calc R . .
C25 C 1.0889(6) 0.0609(4) 0.4646(3) 0.0851(15) Uani 1 1 d . . .
H25 H 1.1439 0.1078 0.4735 0.102 Uiso 1 1 calc R . .
C26 C 1.1238(6) -0.0016(4) 0.5157(4) 0.102(2) Uani 1 1 d . . .
H26A H 1.2157 -0.0144 0.5111 0.153 Uiso 1 1 calc R . .
H26B H 1.0719 -0.0483 0.5066 0.153 Uiso 1 1 calc R . .
H26C H 1.1067 0.0170 0.5629 0.153 Uiso 1 1 calc R . .
H3 H 0.894(6) -0.077(3) 0.362(3) 0.101(19) Uiso 1 1 d . . .
H4 H 0.727(4) 0.123(2) 0.423(2) 0.054(12) Uiso 1 1 d . . .
H10' H 0.773(4) -0.002(2) 0.438(2) 0.040(10) Uiso 1 1 d . . .
H11' H 0.947(4) 0.172(2) 0.3995(17) 0.036(9) Uiso 1 1 d . . .
H40 H 1.053(5) 0.105(3) 0.305(3) 0.075(14) Uiso 1 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
Co1 O3 2.034(3) . ?
Co1 N3 2.057(3) . ?
Co1 N2 2.090(3) . ?
Co1 N1 2.097(3) . ?
Co1 O4 2.115(3) . ?
Co1 O2 2.244(3) . ?
P1 F6 1.481(5) . ?
P1 F4 1.522(5) . ?
P1 F2 1.522(5) . ?
P1 F1 1.551(5) . ?
P1 F3 1.576(4) . ?
P1 F5 1.587(5) . ?
P2 F9 1.546(4) . ?
P2 F10 1.551(4) . ?
P2 F7 1.582(3) . ?
P2 F8 1.585(3) . ?
P2 F11 1.587(4) . ?
P2 F12 1.592(4) . ?
O1 C1 1.405(5) . ?
O1 C5 1.438(5) . ?
O2 C7 1.427(5) . ?
O2 C3 1.441(5) . ?
O3 C13 1.424(5) . ?
O3 C4 1.448(5) . ?
O4 C19 1.428(5) . ?
O4 C6 1.436(5) . ?
O5 C25 1.398(6) . ?
O5 C2 1.414(5) . ?
O6 C1 1.406(6) . ?
O6 C25 1.429(6) . ?
N3 C20 1.344(5) . ?
N3 C24 1.346(6) . ?
N2 C14 1.340(5) . ?
N2 C18 1.349(5) . ?
N1 C8 1.344(5) . ?
N1 C12 1.349(5) . ?
C1 C2 1.543(6) . ?
C1 H40 1.08(5) . ?
C2 C3 1.535(6) . ?
C2 H11 0.94(4) . ?
C3 C4 1.521(6) . ?
C3 H4 0.91(4) . ?
C4 C5 1.544(6) . ?
C4 H10 0.95(4) . ?
C5 C6 1.524(6) . ?
C5 H3 0.94(6) . ?
C6 H1A 0.9700 . ?
C6 H1B 0.9700 . ?
C19 C20 1.484(6) . ?
C19 H7A 0.9700 . ?
C19 H7B 0.9700 . ?
C20 C21 1.379(7) . ?
C21 C22 1.381(7) . ?
C21 H9 0.9300 . ?
C22 C23 1.356(8) . ?
C22 H10 0.9300 . ?
C23 C24 1.369(7) . ?
C23 H11 0.9300 . ?
C24 H12 0.9300 . ?
C13 C14 1.512(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.381(6) . ?
C15 C16 1.369(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.352(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C7 C8 1.498(6) . ?
C7 H19A 0.9700 . ?
C7 H19B 0.9700 . ?
C8 C9 1.380(6) . ?
C9 C10 1.374(8) . ?
C9 H21 0.9300 . ?
C10 C11 1.383(8) . ?
C10 H22 0.9300 . ?
C11 C12 1.373(7) . ?
C11 H23 0.9300 . ?
C12 H24 0.9300 . ?
C25 C26 1.470(8) . ?
C25 H25 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
