#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/08/7100845.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_7100845
loop_
_publ_author_name
'Angeles Monge'
'Natalia Snejko'
'Enrique Gutierrez-Puebla'
'Manuela Medina'
'Concepcion Cascales'
'Marta Iglesias'
'Berta Gomez-Lor'
_publ_section_title
;
One Teflon®-like Channelled Nanoporous Polymer with a Chiral and
New Uninodal 4-connected Net. Sorption and catalityc properties.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b415960h
_journal_year                    2005
_chemical_formula_moiety         'C17.17 H8 F6 O4 Zn'
_chemical_formula_sum            'C17.17 H8 F6 O4 Zn'
_chemical_formula_weight         457.61
_space_group_IT_number           144
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   21.224(10)
_cell_length_b                   21.224(10)
_cell_length_c                   7.710(5)
_cell_measurement_temperature    296(2)
_cell_volume                     3008(3)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.516
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_database_code               7100845
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
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
O5 O 0.0917(4) 0.1315(4) 1.2984(10) 0.0318(19) Uani 1 1 d . A 1
O4 O 0.5757(4) 0.2025(4) 0.2971(10) 0.0303(19) Uani 1 1 d . B 1
Zn1 Zn 0.63313(6) 0.36689(6) 0.14908(14) 0.0155(3) Uani 1 1 d . . 1
Zn2 Zn 0.03347(6) -0.03350(6) 1.14879(14) 0.0155(3) Uani 1 1 d . . 1
C1 C 0.5527(6) 0.2095(7) 0.1543(16) 0.027(3) Uani 1 1 d . B 1
C23 C -0.1245(6) -0.1152(6) 1.1435(16) 0.026(3) Uani 1 1 d . C 1
C8 C 0.5524(6) 0.3430(6) 0.4786(16) 0.026(3) Uani 1 1 d . A 1
O8 O -0.0658(4) -0.0935(4) 1.2274(9) 0.0262(17) Uani 1 1 d . C 1
C22 C 0.1146(6) 0.1250(6) 1.1527(16) 0.024(3) Uani 1 1 d . A 1
O2 O 0.5749(5) 0.3724(4) 0.3349(11) 0.034(2) Uani 1 1 d . A 1
O3 O 0.5728(4) 0.3055(4) 0.5609(10) 0.0279(18) Uani 1 1 d . A 1
O7 O 0.0928(4) 0.0653(4) 1.0713(10) 0.0260(17) Uani 1 1 d . A 1
O1 O 0.5736(4) 0.2680(4) 0.0712(10) 0.0276(18) Uani 1 1 d . B 1
O6 O -0.1315(4) -0.0915(4) 1.0013(10) 0.0289(18) Uani 1 1 d . . 1
C9 C 0.4959(5) 0.3565(5) 0.5660(14) 0.021(2) Uani 1 1 d . A 1
C24 C -0.1933(5) -0.1704(5) 1.2329(14) 0.020(2) Uani 1 1 d . C 1
C2 C 0.4965(5) 0.1401(5) 0.0625(13) 0.017(2) Uani 1 1 d . B 1
C19 C 0.1707(5) 0.1937(5) 1.0634(14) 0.022(2) Uani 1 1 d . A 1
C14 C 0.4193(6) 0.3429(6) 0.8120(16) 0.029(3) Uani 1 1 d . A 1
H14 H 0.4037 0.3264 0.9242 0.035 Uiso 1 1 calc R A 1
C3 C 0.4712(6) 0.1406(6) -0.1007(15) 0.028(3) Uani 1 1 d . B 1
H3 H 0.4893 0.1845 -0.1598 0.033 Uiso 1 1 calc R B 1
C18 C 0.1950(6) 0.1934(6) 0.8954(15) 0.026(3) Uani 1 1 d . A 1
H18 H 0.1760 0.1499 0.8340 0.032 Uiso 1 1 calc R A 1
F4 F 0.3354(5) 0.4832(4) 1.0122(15) 0.086(4) Uani 1 1 d . A 1
C25 C -0.2591(6) -0.1983(6) 1.1469(15) 0.031(3) Uani 1 1 d . C 1
H25 H -0.2599 -0.1816 1.0358 0.037 Uiso 1 1 calc R C 1
C29 C -0.1926(6) -0.1948(6) 1.4013(14) 0.025(2) Uani 1 1 d . C 1
H29 H -0.1490 -0.1760 1.4622 0.030 Uiso 1 1 calc R C 1
C7 C 0.4693(6) 0.0756(6) 0.1518(16) 0.030(3) Uani 1 1 d . B 1
H7 H 0.4856 0.0753 0.2634 0.036 Uiso 1 1 calc R B 1
F1 F 0.2615(4) 0.3665(5) 0.5571(12) 0.058(2) Uani 1 1 d . A 1
C20 C 0.1995(6) 0.2597(6) 1.1515(16) 0.030(3) Uani 1 1 d . A 1
H20 H 0.1839 0.2606 1.2637 0.036 Uiso 1 1 calc R A 1
C13 C 0.4721(6) 0.3310(5) 0.7316(16) 0.028(3) Uani 1 1 d . A 1
H13 H 0.4910 0.3059 0.7903 0.034 Uiso 1 1 calc R A 1
F3 F 0.3313(5) 0.4808(4) 0.6198(14) 0.080(3) Uani 1 1 d . A 1
C27 C -0.3234(6) -0.2765(6) 1.3868(15) 0.025(3) Uani 1 1 d . C 1
C17 C 0.2473(6) 0.2576(6) 0.8196(17) 0.031(3) Uani 1 1 d . A 1
H17 H 0.2636 0.2570 0.7080 0.037 Uiso 1 1 calc R A 1
C4 C 0.4188(6) 0.0767(6) -0.1801(15) 0.029(3) Uani 1 1 d . B 1
H4 H 0.4028 0.0780 -0.2916 0.035 Uiso 1 1 calc R B 1
F10 F -0.3666(5) -0.2614(4) 1.7408(13) 0.059(2) Uani 1 1 d . D 1
C16 C 0.2757(6) 0.3232(6) 0.9099(17) 0.032(3) Uani 1 1 d . A 1
C6 C 0.4170(6) 0.0106(6) 0.0754(17) 0.035(3) Uani 1 1 d . B 1
H6 H 0.3999 -0.0329 0.1357 0.042 Uiso 1 1 calc R B 1
F5 F 0.4057(4) 0.4391(4) 1.0749(13) 0.062(2) Uani 1 1 d . A 1
C30 C -0.3929(6) -0.3334(6) 1.4838(17) 0.036(3) Uani 1 1 d . . 1
C28 C -0.2580(7) -0.2478(6) 1.4779(16) 0.033(3) Uani 1 1 d . C 1
H28 H -0.2576 -0.2638 1.5900 0.040 Uiso 1 1 calc R C 1
C15 C 0.3329(7) 0.3942(6) 0.8137(18) 0.040(3) Uani 1 1 d . A 1
F9 F -0.4829(4) -0.3358(4) 1.2851(14) 0.076(3) Uani 1 1 d . E 1
F11 F -0.4804(4) -0.3308(5) 1.6781(14) 0.077(3) Uani 1 1 d . D 1
C10 C 0.4682(6) 0.3942(6) 0.4802(16) 0.031(3) Uani 1 1 d . A 1
H10 H 0.4850 0.4119 0.3693 0.038 Uiso 1 1 calc R A 1
F8 F -0.4386(4) -0.4052(4) 1.2238(13) 0.061(2) Uani 1 1 d . E 1
C11 C 0.4169(6) 0.4060(6) 0.5538(17) 0.034(3) Uani 1 1 d . A 1
H11 H 0.3991 0.4316 0.4929 0.041 Uiso 1 1 calc R A 1
F6 F 0.4322(4) 0.5136(4) 0.8623(14) 0.080(3) Uani 1 1 d . A 1
C26 C -0.3243(6) -0.2506(6) 1.2214(16) 0.032(3) Uani 1 1 d . C 1
H26 H -0.3679 -0.2680 1.1614 0.038 Uiso 1 1 calc R C 1
C31 C -0.4575(7) -0.3764(8) 1.352(2) 0.057(5) Uani 1 1 d . E 1
F7 F -0.5136(4) -0.4322(4) 1.4363(14) 0.077(3) Uani 1 1 d . E 1
C21 C 0.2504(6) 0.3231(6) 1.0748(16) 0.033(3) Uani 1 1 d . A 1
H21 H 0.2681 0.3667 1.1347 0.039 Uiso 1 1 calc R A 1
F2 F 0.2339(4) 0.4142(4) 0.7677(15) 0.082(4) Uani 1 1 d . A 1
C32 C -0.4143(9) -0.2907(8) 1.610(2) 0.057(5) Uani 1 1 d . D 1
C12 C 0.3906(6) 0.3801(5) 0.7200(17) 0.029(3) Uani 1 1 d . A 1
C5 C 0.3900(6) 0.0100(6) -0.0903(16) 0.028(3) Uani 1 1 d . B 1
C33 C 0.2889(8) 0.4126(8) 0.684(2) 0.055(5) Uani 1 1 d . A 1
F12 F -0.4145(4) -0.2338(4) 1.5303(14) 0.076(3) Uani 1 1 d . D 1
C34 C 0.3772(8) 0.4576(7) 0.946(2) 0.054(4) Uani 1 1 d . A 1
C100 C 0.3268 0.6480 0.6206 0.094 Uiso 0.25 1 d P F 1
C101 C 0.3496 0.7055 0.4859 0.140 Uiso 0.25 1 d P . 1
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
O5 C22 1.259(14) . ?
O5 Zn2 1.928(7) 2 ?
O4 C1 1.243(14) . ?
O4 Zn1 1.925(7) 2_655 ?
Zn1 O1 1.926(7) . ?
Zn1 O4 1.925(7) 3_664 ?
Zn1 O2 1.934(8) . ?
Zn1 O3 1.941(7) 3_664 ?
Zn2 O7 1.923(7) . ?
Zn2 O5 1.928(7) 3_554 ?
Zn2 O8 1.935(7) . ?
Zn2 O6 1.938(7) 2 ?
C1 O1 1.265(14) . ?
C1 C2 1.528(14) . ?
C23 O6 1.246(14) . ?
C23 O8 1.269(14) . ?
C23 C24 1.506(14) . ?
C8 O2 1.243(14) . ?
C8 O3 1.252(13) . ?
C8 C9 1.524(15) . ?
C22 O7 1.277(13) . ?
C22 C19 1.510(14) . ?
O3 Zn1 1.941(7) 2_655 ?
O6 Zn2 1.938(7) 3_554 ?
C9 C10 1.375(15) . ?
C9 C13 1.380(15) . ?
C24 C25 1.384(15) . ?
C24 C29 1.401(15) . ?
C2 C7 1.374(15) . ?
C2 C3 1.371(14) . ?
C19 C20 1.393(15) . ?
C19 C18 1.396(15) . ?
C14 C12 1.407(15) . ?
C14 C13 1.410(15) . ?
C3 C4 1.394(15) . ?
C18 C17 1.385(15) . ?
F4 C34 1.350(15) . ?
C25 C26 1.393(15) . ?
C29 C28 1.407(15) . ?
C7 C6 1.396(15) . ?
F1 C33 1.296(19) . ?
C20 C21 1.369(15) . ?
F3 C33 1.360(14) . ?
C27 C26 1.392(15) . ?
C27 C28 1.394(16) . ?
C27 C30 1.553(15) . ?
C17 C16 1.396(17) . ?
C4 C5 1.411(16) . ?
F10 C32 1.341(19) . ?
C16 C21 1.380(16) . ?
C16 C15 1.570(15) . ?
C6 C5 1.397(16) . ?
F5 C34 1.320(18) . ?
C30 C5 1.535(15) 3_556 ?
C30 C32 1.55(2) . ?
C30 C31 1.58(2) . ?
C15 C33 1.55(2) . ?
C15 C34 1.57(2) . ?
C15 C12 1.575(15) . ?
F9 C31 1.328(14) . ?
F11 C32 1.331(15) . ?
C10 C11 1.358(15) . ?
F8 C31 1.327(19) . ?
C11 C12 1.396(16) . ?
F6 C34 1.344(14) . ?
C31 F7 1.353(14) . ?
F2 C33 1.349(14) . ?
C32 F12 1.357(14) . ?
C5 C30 1.535(15) 2_553 ?
C100 C101 1.4868 . ?
C100 C101 1.6636 2_665 ?
C101 C100 1.6636 3_564 ?
