#------------------------------------------------------------------------------
#$Date: 2018-09-01 02:42:38 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210278 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/10/4301048.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_4301048
loop_
_publ_author_name
'Visintin, Pamela M.'
'Bessel, Carol A.'
'White, Peter S.'
'Schauer, Cynthia K.'
'DeSimone, Joseph M.'
_publ_section_title
;
 Oxidative Dissolution of Copper and Zinc Metal in Carbon Dioxide
 with tert-Butyl Peracetate and a β-Diketone Chelating Agent
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              316
_journal_page_last               324
_journal_paper_doi               10.1021/ic049765o
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C12 H8 Cu F12 O7,  C12 H8 Cu F12 O7'
_chemical_formula_sum            'C24 H16 Cu2 F24 O14'
_chemical_formula_weight         1111.44
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.76(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.8024(6)
_cell_length_b                   20.8587(8)
_cell_length_c                   14.2894(5)
_cell_measurement_temperature    173
_cell_volume                     3735.8(3)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.976
_cod_duplicate_entry             4308434
_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      'P 21/n'
_cod_database_code               4301048
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cu1 Cu 0.11681(4) 0.74565(2) 0.12311(3) 0.02459(19) Uani 1 1 d . . .
O1 O -0.0566(3) 0.74813(15) 0.1092(4) 0.0515(11) Uani 1 1 d . . .
H1A H -0.0566 0.7509 0.1673 0.21(6) Uiso 1 1 d R . .
H1B H -0.1216 0.7443 0.0518 0.08(2) Uiso 1 1 d R . .
O2 O 0.2914(3) 0.74186(14) 0.1282(3) 0.0356(8) Uani 1 1 d . . .
C3 C 0.3790(4) 0.74743(18) 0.1966(4) 0.0337(12) Uani 1 1 d . . .
O4 O 0.4673(3) 0.73461(18) 0.1841(2) 0.0426(8) Uani 1 1 d . . .
H4 H 0.4513 0.7247 0.1239 0.064 Uiso 1 1 calc R . .
C5 C 0.4012(4) 0.7703(3) 0.3023(3) 0.0592(15) Uani 1 1 d . . .
H5A H 0.3501 0.8026 0.2985 0.089 Uiso 1 1 calc R . .
H5B H 0.4718 0.7880 0.3336 0.089 Uiso 1 1 calc R . .
H5C H 0.3959 0.7349 0.3430 0.089 Uiso 1 1 calc R . .
O6 O 0.0891(2) 0.67711(13) 0.0220(2) 0.0291(7) Uani 1 1 d . . .
C7 C 0.1046(4) 0.61917(19) 0.0432(3) 0.0301(10) Uani 1 1 d . . .
C8 C 0.1367(4) 0.5897(2) 0.1390(4) 0.0429(13) Uani 1 1 d . . .
H8 H 0.1430 0.5453 0.1436 0.051 Uiso 1 1 calc R . .
C9 C 0.1591(4) 0.6247(2) 0.2263(3) 0.0347(11) Uani 1 1 d . . .
O10 O 0.1572(3) 0.68494(14) 0.2377(2) 0.0332(7) Uani 1 1 d . . .
C11 C 0.0827(5) 0.5753(2) -0.0503(4) 0.0455(13) Uani 1 1 d . . .
F12 F 0.1334(3) 0.59756(15) -0.1036(3) 0.0656(10) Uani 1 1 d . . .
F13 F -0.0190(3) 0.57370(19) -0.1096(3) 0.0872(13) Uani 1 1 d . . .
F14 F 0.1130(4) 0.51478(14) -0.0241(3) 0.0956(15) Uani 1 1 d . . .
C15 C 0.1927(6) 0.5898(3) 0.3308(5) 0.0635(19) Uani 1 1 d . . .
F16 F 0.1256(3) 0.59960(16) 0.3712(2) 0.0636(10) Uani 1 1 d . . .
F17 F 0.2882(3) 0.6090(3) 0.3967(3) 0.1148(19) Uani 1 1 d . . .
F18 F 0.1967(5) 0.52544(18) 0.3188(4) 0.125(2) Uani 1 1 d . . .
O19 O 0.0872(2) 0.80722(13) 0.0106(2) 0.0281(6) Uani 1 1 d . . .
C20 C 0.0889(4) 0.86698(18) 0.0209(3) 0.0291(9) Uani 1 1 d . . .
C21 C 0.1088(4) 0.9024(2) 0.1095(3) 0.0335(10) Uani 1 1 d . . .
H21 H 0.1035 0.9469 0.1052 0.040 Uiso 1 1 calc R . .
C22 C 0.1364(3) 0.8727(2) 0.2044(3) 0.0293(9) Uani 1 1 d . . .
O23 O 0.1469(2) 0.81336(14) 0.2254(2) 0.0321(7) Uani 1 1 d . . .
C24 C 0.0651(5) 0.9042(2) -0.0790(4) 0.0451(13) Uani 1 1 d . . .
F25 F 0.1411(4) 0.8941(2) -0.1091(4) 0.1032(17) Uani 1 1 d . . .
F26 F -0.0218(4) 0.8827(2) -0.1557(3) 0.1042(16) Uani 1 1 d . . .
F27 F 0.0496(4) 0.96491(16) -0.0735(3) 0.0926(15) Uani 1 1 d . . .
C28 C 0.1585(4) 0.9148(2) 0.2997(4) 0.0397(11) Uani 1 1 d . . .
F29 F 0.2589(3) 0.9076(2) 0.3678(3) 0.0959(15) Uani 1 1 d . . .
F30 F 0.0981(3) 0.89827(16) 0.3464(2) 0.0606(9) Uani 1 1 d . . .
F31 F 0.1453(3) 0.97744(14) 0.2777(2) 0.0724(11) Uani 1 1 d . . .
Cu2 Cu 0.63389(4) 0.25238(2) 0.12729(3) 0.0256(2) Uani 1 1 d . . .
O41 O 0.8078(3) 0.25541(16) 0.1415(3) 0.0467(10) Uani 1 1 d . . .
H41A H 0.8012 0.2501 0.0823 0.10(3) Uiso 1 1 d R . .
H41B H 0.8647 0.2493 0.2153 0.23(6) Uiso 1 1 d R . .
O42 O 0.4588(3) 0.25076(15) 0.1215(3) 0.0456(10) Uani 1 1 d . . .
C43 C 0.3709(4) 0.25413(18) 0.0526(4) 0.0326(11) Uani 1 1 d . . .
O44 O 0.2846(3) 0.2514(3) 0.0688(3) 0.0810(17) Uani 1 1 d . . .
H44 H 0.2506 0.2847 0.0489 0.000(18) Uiso 0.57(10) 1 calc PR . .
C45 C 0.3468(5) 0.2613(5) -0.0567(5) 0.111(4) Uani 1 1 d . . .
H45A H 0.3800 0.2996 -0.0666 0.167 Uiso 1 1 calc R . .
H45B H 0.2709 0.2642 -0.0958 0.167 Uiso 1 1 calc R . .
H45C H 0.3736 0.2249 -0.0796 0.167 Uiso 1 1 calc R . .
O46 O 0.5971(3) 0.19180(13) 0.0137(2) 0.0313(7) Uani 1 1 d . . .
C47 C 0.5938(4) 0.1324(2) 0.0218(4) 0.0350(11) Uani 1 1 d . . .
C48 C 0.6114(4) 0.0959(2) 0.1087(4) 0.0413(12) Uani 1 1 d . . .
H48 H 0.6028 0.0516 0.1029 0.050 Uiso 1 1 calc R . .
C49 C 0.6418(4) 0.1252(2) 0.2048(4) 0.0374(11) Uani 1 1 d . . .
O50 O 0.6585(3) 0.18405(16) 0.2286(2) 0.0395(8) Uani 1 1 d . . .
C51 C 0.5624(6) 0.0964(2) -0.0805(5) 0.0548(16) Uani 1 1 d . . .
F52 F 0.4718(4) 0.1179(2) -0.1516(3) 0.0921(14) Uani 1 1 d . . .
F53 F 0.6369(4) 0.10731(16) -0.1162(3) 0.0801(13) Uani 1 1 d . . .
F54 F 0.5536(4) 0.03390(16) -0.0738(3) 0.0962(15) Uani 1 1 d . . .
C55 C 0.6583(4) 0.0821(3) 0.2979(4) 0.0512(14) Uani 1 1 d . . .
F56 F 0.6214(11) 0.0188(6) 0.2674(8) 0.078(4) Uani 0.50 1 d P . .
F56A F 0.6641(15) 0.0272(5) 0.2883(12) 0.131(8) Uani 0.50 1 d P . .
F57 F 0.7623(6) 0.0699(4) 0.3513(6) 0.0508(19) Uani 0.50 1 d P . .
F57A F 0.7525(10) 0.1035(6) 0.3860(9) 0.126(5) Uani 0.50 1 d P . .
F58 F 0.615(2) 0.1044(11) 0.356(2) 0.083(7) Uani 0.50 1 d P . .
F58A F 0.594(2) 0.0992(12) 0.338(2) 0.080(7) Uani 0.50 1 d P . .
O59 O 0.5979(2) 0.31943(13) 0.0208(2) 0.0283(7) Uani 1 1 d . . .
C60 C 0.6074(4) 0.3784(2) 0.0396(4) 0.0339(11) Uani 1 1 d . . .
C61 C 0.6354(4) 0.4089(2) 0.1322(4) 0.0473(15) Uani 1 1 d . . .
H61 H 0.6373 0.4535 0.1342 0.057 Uiso 1 1 calc R . .
C62 C 0.6610(4) 0.3751(2) 0.2230(4) 0.0391(12) Uani 1 1 d . . .
O63 O 0.6653(3) 0.31520(16) 0.2373(2) 0.0358(8) Uani 1 1 d . . .
C64 C 0.5782(5) 0.4206(2) -0.0568(5) 0.0524(15) Uani 1 1 d . . .
F65 F 0.6398(3) 0.40407(14) -0.1042(2) 0.0563(9) Uani 1 1 d . . .
F66 F 0.5922(4) 0.48291(15) -0.0358(4) 0.1093(19) Uani 1 1 d . . .
F67 F 0.4783(3) 0.4113(2) -0.1215(3) 0.0911(14) Uani 1 1 d . . .
C68 C 0.6862(6) 0.4132(3) 0.3230(5) 0.069(2) Uani 1 1 d . . .
F69 F 0.614(2) 0.3996(14) 0.3623(18) 0.055(4) Uani 0.50 1 d P . .
F69A F 0.635(3) 0.4012(17) 0.368(2) 0.089(9) Uani 0.50 1 d P . .
F70 F 0.7823(8) 0.3771(4) 0.4119(6) 0.083(3) Uani 0.50 1 d P . .
F70A F 0.7804(6) 0.4196(6) 0.3727(6) 0.076(3) Uani 0.50 1 d P . .
F71 F 0.7206(11) 0.4664(4) 0.3346(7) 0.086(3) Uani 0.50 1 d P . .
F71A F 0.6497(7) 0.4827(3) 0.2857(5) 0.064(2) Uani 0.50 1 d P . .
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
Cu1 O23 1.948(3) . ?
Cu1 O6 1.953(3) . ?
Cu1 O10 1.957(3) . ?
Cu1 O19 1.962(3) . ?
Cu1 O1 2.318(4) . ?
Cu1 O2 2.382(4) . ?
O1 H1A 0.8315 . ?
O1 H1B 0.9315 . ?
O2 C3 1.201(6) . ?
C3 O4 1.331(6) . ?
C3 C5 1.488(6) . ?
O4 H4 0.8200 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
O6 C7 1.242(5) . ?
C7 C8 1.393(6) . ?
C7 C11 1.541(6) . ?
C8 C9 1.365(6) . ?
C8 H8 0.9300 . ?
C9 O10 1.268(5) . ?
C9 C15 1.548(6) . ?
C11 F13 1.301(7) . ?
C11 F12 1.316(5) . ?
C11 F14 1.334(5) . ?
C15 F16 1.296(6) . ?
C15 F17 1.321(8) . ?
C15 F18 1.357(7) . ?
O19 C20 1.254(4) . ?
C20 C21 1.390(5) . ?
C20 C24 1.535(6) . ?
C21 C22 1.391(6) . ?
C21 H21 0.9300 . ?
C22 O23 1.268(5) . ?
C22 C28 1.539(6) . ?
C24 F27 1.291(5) . ?
C24 F25 1.306(6) . ?
C24 F26 1.319(7) . ?
C28 F30 1.314(6) . ?
C28 F29 1.327(6) . ?
C28 F31 1.339(6) . ?
Cu2 O46 1.949(3) . ?
Cu2 O63 1.951(3) . ?
Cu2 O50 1.957(3) . ?
Cu2 O59 1.971(3) . ?
Cu2 O41 2.323(4) . ?
Cu2 O42 2.384(4) . ?
O41 H41A 0.8199 . ?
O41 H41B 1.0253 . ?
O42 C43 1.202(6) . ?
C43 O44 1.307(6) . ?
C43 C45 1.462(7) . ?
O44 H44 0.8200 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
O46 C47 1.248(5) . ?
C47 C48 1.388(6) . ?
C47 C51 1.536(7) . ?
C48 C49 1.397(7) . ?
C48 H48 0.9300 . ?
C49 O50 1.270(6) . ?
C49 C55 1.540(6) . ?
C51 F54 1.316(5) . ?
C51 F52 1.317(7) . ?
C51 F53 1.345(6) . ?
C55 F56A 1.162(12) . ?
C55 F58 1.29(2) . ?
C55 F58A 1.29(2) . ?
C55 F57 1.338(9) . ?
C55 F56 1.418(12) . ?
C55 F57A 1.450(14) . ?
F56 F56A 0.57(3) . ?
F56A F57 1.56(2) . ?
F57 F57A 0.901(16) . ?
F57A F58 1.76(3) . ?
O59 C60 1.255(5) . ?
C60 C61 1.370(6) . ?
C60 C64 1.539(7) . ?
C61 C62 1.385(7) . ?
C61 H61 0.9300 . ?
C62 O63 1.264(6) . ?
C62 C68 1.542(7) . ?
C64 F67 1.314(7) . ?
C64 F66 1.329(6) . ?
C64 F65 1.337(6) . ?
C68 F69A 1.16(3) . ?
C68 F71 1.191(9) . ?
C68 F70A 1.200(9) . ?
C68 F69 1.36(3) . ?
C68 F71A 1.556(11) . ?
C68 F70 1.591(12) . ?
F70 F70A 1.044(12) . ?
F70A F71 1.246(13) . ?
F71 F71A 0.995(13) . ?
