#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/04/4300476.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_4300476
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051361o
_journal_year                    2006
_chemical_formula_sum            'C28 H40 Co3 F18 O24'
_chemical_formula_weight         1279.39
_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                93.968(2)
_cell_angle_beta                 106.912(2)
_cell_angle_gamma                103.709(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1348(13)
_cell_length_b                   10.2404(13)
_cell_length_c                   12.9074(16)
_cell_measurement_temperature    293(2)
_cell_volume                     1231.3(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.725
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4300476
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
Co1 Co 0.5000 1.0000 0.5000 0.0329(2) Uani 1 2 d S . .
Co2 Co 0.50562(6) 0.87017(5) 0.75567(4) 0.0295(2) Uani 1 1 d . . .
O1 O 0.3547(4) 1.0566(4) 0.5652(3) 0.0501(9) Uani 1 1 d . . .
C1 C 0.3053(5) 1.0253(5) 0.6388(4) 0.0353(10) Uani 1 1 d . . .
O2 O 0.3293(3) 0.9435(3) 0.7034(3) 0.0451(8) Uani 1 1 d . . .
C2 C 0.1990(7) 1.1010(7) 0.6547(5) 0.0615(16) Uani 1 1 d . . .
F1 F 0.1405(7) 1.1507(8) 0.5745(5) 0.167(3) Uani 1 1 d . . .
F2 F 0.1109(8) 1.0411(8) 0.6953(8) 0.217(5) Uani 1 1 d . . .
F3 F 0.2659(9) 1.2080(8) 0.7257(7) 0.207(4) Uani 1 1 d . . .
O3 O 0.6671(4) 1.1324(3) 0.6243(2) 0.0464(8) Uani 1 1 d . . .
C3 C 0.6967(5) 1.1374(5) 0.7256(4) 0.0368(10) Uani 1 1 d . . .
O4 O 0.6442(4) 1.0603(3) 0.7804(3) 0.0467(8) Uani 1 1 d . . .
C4 C 0.8196(6) 1.2606(7) 0.7933(4) 0.0647(17) Uani 1 1 d . . .
F4 F 0.8092(6) 1.3734(4) 0.7546(4) 0.128(2) Uani 1 1 d . . .
F5 F 0.9410(5) 1.2504(7) 0.7876(6) 0.165(3) Uani 1 1 d . . .
F6 F 0.8276(6) 1.2811(5) 0.8939(3) 0.138(2) Uani 1 1 d . . .
O5 O 0.6823(3) 0.7972(4) 0.8181(3) 0.0454(8) Uani 1 1 d . . .
C5 C 0.7772(5) 0.7995(5) 0.7749(4) 0.0418(11) Uani 1 1 d . . .
O6 O 0.7753(4) 0.8169(4) 0.6816(3) 0.0596(10) Uani 1 1 d . . .
C6 C 0.9140(7) 0.7753(8) 0.8487(6) 0.0692(17) Uani 1 1 d . . .
F7 F 0.8923(5) 0.6808(8) 0.9046(7) 0.194(4) Uani 1 1 d . . .
F8 F 0.9925(7) 0.8748(7) 0.9136(7) 0.216(4) Uani 1 1 d . . .
F9 F 0.9956(7) 0.7417(10) 0.8004(6) 0.196(4) Uani 1 1 d . . .
O7 O 0.5046(3) 0.9034(3) 0.9193(2) 0.0423(8) Uani 1 1 d . . .
C7 C 0.3781(5) 0.8938(5) 0.9505(4) 0.0443(12) Uani 1 1 d . . .
H7A H 0.3792 0.8376 1.0081 0.053 Uiso 1 1 calc R . .
H7B H 0.2941 0.8508 0.8882 0.053 Uiso 1 1 calc R . .
C8 C 0.6301(5) 0.9701(5) 1.0104(4) 0.0459(12) Uani 1 1 d . . .
H8A H 0.7148 0.9789 0.9880 0.055 Uiso 1 1 calc R . .
H8B H 0.6376 0.9157 1.0694 0.055 Uiso 1 1 calc R . .
O8 O 0.3709(4) 0.6817(3) 0.7409(3) 0.0455(8) Uani 1 1 d D . .
O9 O 0.5187(3) 0.8355(3) 0.5924(2) 0.0328(7) Uani 1 1 d D . .
C10 C 0.5597(10) 0.4889(11) 0.9186(7) 0.113(3) Uani 1 1 d . . .
H10A H 0.6118 0.5312 0.8719 0.135 Uiso 1 1 calc R . .
H10B H 0.5406 0.3912 0.9015 0.135 Uiso 1 1 calc R . .
O10 O 0.4288(6) 0.5247(6) 0.8981(4) 0.112(2) Uani 1 1 d . . .
O11 O 0.6002(4) 0.4232(3) 0.5148(3) 0.0532(9) Uani 1 1 d . . .
C11 C 0.3532(8) 0.4662(9) 0.9663(7) 0.101(3) Uani 1 1 d . . .
H11A H 0.3292 0.3680 0.9503 0.121 Uiso 1 1 calc R . .
H11B H 0.2646 0.4929 0.9526 0.121 Uiso 1 1 calc R . .
C12 C 0.5260(7) 0.4364(6) 0.5923(5) 0.0574(14) Uani 1 1 d . . .
H12A H 0.5822 0.5128 0.6491 0.069 Uiso 1 1 calc R . .
H12B H 0.5137 0.3549 0.6265 0.069 Uiso 1 1 calc R . .
C13 C 0.6168(6) 0.5424(5) 0.4631(5) 0.0558(14) Uani 1 1 d . . .
H13A H 0.6656 0.5327 0.4097 0.067 Uiso 1 1 calc R . .
H13B H 0.6748 0.6208 0.5175 0.067 Uiso 1 1 calc R . .
O12 O 0.1179(4) 0.5738(4) 0.5862(3) 0.0618(10) Uani 1 1 d . . .
C14 C 0.0081(7) 0.4726(8) 0.6026(5) 0.086(2) Uani 1 1 d . . .
H14A H -0.0620 0.5140 0.6183 0.103 Uiso 1 1 calc R . .
H14B H 0.0482 0.4313 0.6656 0.103 Uiso 1 1 calc R . .
C15 C 0.0629(7) 0.6326(7) 0.4926(6) 0.082(2) Uani 1 1 d . . .
H15A H 0.1403 0.6983 0.4794 0.098 Uiso 1 1 calc R . .
H15B H -0.0049 0.6798 0.5050 0.098 Uiso 1 1 calc R . .
H2W H 0.472(5) 0.760(3) 0.552(3) 0.048(15) Uiso 1 1 d D . .
H1W H 0.6079(13) 0.842(6) 0.609(5) 0.063(18) Uiso 1 1 d D . .
H3W H 0.388(5) 0.633(4) 0.791(3) 0.048(15) Uiso 1 1 d D . .
H4W H 0.286(3) 0.653(7) 0.696(4) 0.09(2) Uiso 1 1 d 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 O1 2.067(3) 2_676 ?
Co1 O1 2.067(3) . y
Co1 O3 2.076(3) 2_676 ?
Co1 O3 2.076(3) . y
Co1 O9 2.143(3) . y
Co1 O9 2.143(3) 2_676 ?
Co2 O8 2.044(3) . y
Co2 O2 2.053(3) . y
Co2 O4 2.055(3) . y
Co2 O5 2.072(3) . y
Co2 O7 2.120(3) . y
Co2 O9 2.160(3) . y
O1 C1 1.224(5) . ?
C1 O2 1.238(5) . ?
C1 C2 1.518(7) . ?
C2 F2 1.227(7) . ?
C2 F1 1.241(7) . ?
C2 F3 1.284(9) . ?
O3 C3 1.249(5) . ?
C3 O4 1.225(5) . ?
C3 C4 1.542(7) . ?
C4 F6 1.277(7) . ?
C4 F5 1.282(8) . ?
C4 F4 1.304(7) . ?
O5 C5 1.241(6) . ?
C5 O6 1.225(6) . ?
C5 C6 1.522(7) . ?
C6 F8 1.218(8) . ?
C6 F7 1.262(8) . ?
C6 F9 1.263(8) . ?
O7 C7 1.435(5) . ?
O7 C8 1.439(5) . ?
C7 C8 1.478(7) 2_677 ?
C8 C7 1.478(7) 2_677 ?
C10 O10 1.416(10) . ?
C10 C11 1.466(12) 2_667 ?
O10 C11 1.403(8) . ?
O11 C13 1.429(6) . ?
O11 C12 1.432(6) . ?
C11 C10 1.466(12) 2_667 ?
C12 C13 1.491(8) 2_666 ?
C13 C12 1.491(8) 2_666 ?
O12 C14 1.406(7) . ?
O12 C15 1.415(7) . ?
C14 C15 1.457(10) 2_566 ?
C15 C14 1.457(10) 2_566 ?
