#------------------------------------------------------------------------------
#$Date: 2017-07-07 15:16:16 +0300 (Fri, 07 Jul 2017) $
#$Revision: 198546 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/06/4300636.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_4300636
loop_
_publ_author_name
'Dickie, Diane A.'
'Schatte, Gabriele'
'Jennings, Michael C.'
'Jenkins, Hilary A.'
'Khoo, Sarah Y. L.'
'Clyburne, Jason A. C.'
_publ_section_title
;
 Structure of Organic and Metal-Organic Networks Based on a
 Bifunctionalm-Terphenyl Carboxylic Acid
;
_journal_issue                   4
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1646
_journal_page_last               1655
_journal_paper_doi               10.1021/ic051690g
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C24 H24 O6 Zn'
_chemical_formula_weight         473.80
_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                98.866(2)
_cell_angle_beta                 90.857(2)
_cell_angle_gamma                95.610(2)
_cell_formula_units_Z            4
_cell_length_a                   11.1000(3)
_cell_length_b                   13.6800(6)
_cell_length_c                   15.7170(6)
_cell_measurement_temperature    295(2)
_cell_volume                     2345.69(15)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.342
_cod_depositor_comments
;
 Updating bibliography.

 Antanas Vaitkus,
 2017-07-07

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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4300636
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
Zn1 Zn 0.08469(5) -0.10094(5) 1.46879(4) 0.0483(2) Uani 1 1 d . . .
Zn2 Zn 0.45895(6) 0.37377(5) 1.04078(4) 0.0528(3) Uani 1 1 d . . .
O11 O 0.0271(4) -0.2187(3) 1.3839(3) 0.0663(11) Uani 1 1 d . . .
O12 O -0.1216(4) -0.1238(3) 1.3976(3) 0.0723(12) Uani 1 1 d . . .
C13 C -0.0781(6) -0.2001(5) 1.3638(4) 0.0553(15) Uani 1 1 d . . .
C14 C -0.1512(5) -0.2725(4) 1.2957(4) 0.0516(14) Uani 1 1 d . . .
C15 C -0.2279(5) -0.3512(4) 1.3192(4) 0.0544(14) Uani 1 1 d . . .
C16 C -0.3001(5) -0.4124(4) 1.2560(4) 0.0509(14) Uani 1 1 d . . .
H16A H -0.3514 -0.4644 1.2713 0.061 Uiso 1 1 calc R . .
C17 C -0.2980(4) -0.3985(4) 1.1710(3) 0.0465(13) Uani 1 1 d . . .
C18 C -0.2252(5) -0.3192(4) 1.1485(4) 0.0501(14) Uani 1 1 d . . .
H18A H -0.2253 -0.3086 1.0915 0.060 Uiso 1 1 calc R . .
C19 C -0.1511(5) -0.2544(4) 1.2100(4) 0.0496(13) Uani 1 1 d . . .
C20 C -0.3720(5) -0.4675(5) 1.1034(4) 0.0521(14) Uani 1 1 d . . .
O21 O -0.4309(3) -0.5420(3) 1.1259(2) 0.0644(11) Uani 1 1 d . . .
O22 O -0.3689(3) -0.4516(3) 1.0265(2) 0.0584(10) Uani 1 1 d . . .
C23 C -0.2357(4) -0.3719(4) 1.4099(2) 0.0646(17) Uani 1 1 d G . .
C24 C -0.3475(4) -0.3748(4) 1.4486(3) 0.090(2) Uani 1 1 d G . .
H24A H -0.4161 -0.3633 1.4184 0.108 Uiso 1 1 calc R . .
C25 C -0.3568(6) -0.3948(5) 1.5325(3) 0.120(3) Uani 1 1 d G . .
H25A H -0.4316 -0.3968 1.5584 0.144 Uiso 1 1 calc R . .
C26 C -0.2543(7) -0.4119(4) 1.5776(2) 0.123(4) Uani 1 1 d G . .
H26A H -0.2606 -0.4253 1.6337 0.147 Uiso 1 1 calc R . .
C27 C -0.1425(6) -0.4090(4) 1.5389(3) 0.127(4) Uani 1 1 d G . .
H27A H -0.0739 -0.4205 1.5691 0.152 Uiso 1 1 calc R . .
C28 C -0.1332(4) -0.3890(4) 1.4551(3) 0.089(2) Uani 1 1 d G . .
H28A H -0.0584 -0.3870 1.4292 0.107 Uiso 1 1 calc R . .
C31 C -0.0764(4) -0.1686(3) 1.1821(3) 0.0587(16) Uani 1 1 d G . .
C32 C -0.1318(4) -0.1075(4) 1.1339(3) 0.079(2) Uani 1 1 d G . .
H32A H -0.2145 -0.1189 1.1212 0.095 Uiso 1 1 calc R . .
C33 C -0.0635(6) -0.0293(3) 1.1048(3) 0.109(3) Uani 1 1 d G . .
H33A H -0.1005 0.0116 1.0726 0.131 Uiso 1 1 calc R . .
C34 C 0.0602(6) -0.0122(3) 1.1239(3) 0.115(4) Uani 1 1 d G . .
H34A H 0.1059 0.0402 1.1044 0.138 Uiso 1 1 calc R . .
C35 C 0.1155(4) -0.0733(4) 1.1721(3) 0.101(3) Uani 1 1 d G . .
H35A H 0.1983 -0.0619 1.1848 0.121 Uiso 1 1 calc R . .
C36 C 0.0472(4) -0.1515(4) 1.2012(3) 0.077(2) Uani 1 1 d G . .
H36A H 0.0843 -0.1924 1.2334 0.092 Uiso 1 1 calc R . .
O41 O 0.1461(3) 0.0108(3) 1.4154(2) 0.0556(10) Uani 1 1 d . . .
O42 O -0.0108(3) 0.1036(3) 1.4206(2) 0.0562(10) Uani 1 1 d . . .
C43 C 0.0908(5) 0.0793(4) 1.3933(3) 0.0465(13) Uani 1 1 d . . .
C44 C 0.1479(5) 0.1373(4) 1.3292(3) 0.0428(12) Uani 1 1 d . . .
C45 C 0.2704(5) 0.1348(4) 1.3128(3) 0.0489(13) Uani 1 1 d . . .
H45A H 0.3163 0.0967 1.3423 0.059 Uiso 1 1 calc R . .
C46 C 0.3252(4) 0.1879(4) 1.2531(3) 0.0463(13) Uani 1 1 d . . .
C47 C 0.2540(5) 0.2433(4) 1.2075(3) 0.0451(13) Uani 1 1 d . . .
C48 C 0.1305(5) 0.2452(4) 1.2220(3) 0.0458(13) Uani 1 1 d . . .
C49 C 0.0798(5) 0.1934(4) 1.2844(3) 0.0477(13) Uani 1 1 d . . .
H49A H -0.0016 0.1965 1.2963 0.057 Uiso 1 1 calc R . .
C50 C 0.3141(5) 0.3077(5) 1.1465(4) 0.0513(14) Uani 1 1 d . . .
O51 O 0.3632(3) 0.2629(3) 1.0812(2) 0.0576(10) Uani 1 1 d . . .
O52 O 0.3154(4) 0.3977(3) 1.1635(3) 0.0660(11) Uani 1 1 d . . .
C53 C 0.0546(3) 0.2997(3) 1.1705(2) 0.0525(14) Uani 1 1 d G . .
C54 C 0.0486(4) 0.2774(3) 1.0811(2) 0.0718(18) Uani 1 1 d G . .
H54A H 0.0900 0.2265 1.0531 0.086 Uiso 1 1 calc R . .
C55 C -0.0194(4) 0.3312(4) 1.0335(2) 0.086(2) Uani 1 1 d G . .
H55A H -0.0235 0.3163 0.9737 0.103 Uiso 1 1 calc R . .
C56 C -0.0814(4) 0.4074(4) 1.0753(3) 0.093(3) Uani 1 1 d G . .
H56A H -0.1269 0.4434 1.0435 0.112 Uiso 1 1 calc R . .
C57 C -0.0754(4) 0.4297(3) 1.1647(3) 0.092(3) Uani 1 1 d G . .
H57A H -0.1169 0.4806 1.1927 0.111 Uiso 1 1 calc R . .
C58 C -0.0074(4) 0.3758(3) 1.2123(2) 0.0715(19) Uani 1 1 d G . .
H58A H -0.0034 0.3908 1.2721 0.086 Uiso 1 1 calc R . .
C61 C 0.4592(2) 0.1868(3) 1.2404(3) 0.0543(15) Uani 1 1 d G . .
C62 C 0.5072(4) 0.0962(3) 1.2204(3) 0.0759(19) Uani 1 1 d G . .
H62A H 0.4570 0.0370 1.2170 0.091 Uiso 1 1 calc R . .
C63 C 0.6301(4) 0.0940(3) 1.2055(3) 0.104(3) Uani 1 1 d G . .
H63A H 0.6621 0.0334 1.1921 0.124 Uiso 1 1 calc R . .
C64 C 0.7050(3) 0.1824(4) 1.2105(3) 0.091(2) Uani 1 1 d G . .
H64A H 0.7872 0.1809 1.2005 0.109 Uiso 1 1 calc R . .
C65 C 0.6570(3) 0.2730(3) 1.2305(3) 0.082(2) Uani 1 1 d G . .
H65A H 0.7071 0.3321 1.2339 0.099 Uiso 1 1 calc R . .
C66 C 0.5341(3) 0.2752(3) 1.2454(3) 0.0610(16) Uani 1 1 d G . .
H66A H 0.5020 0.3358 1.2588 0.073 Uiso 1 1 calc R . .
O201 O 0.2489(4) -0.1309(4) 1.5065(3) 0.0757(12) Uiso 1 1 d D . .
H20A H 0.2726 -0.0757 1.5327 0.114 Uiso 1 1 calc R . .
C202 C 0.2777(12) -0.2028(10) 1.5541(8) 0.167(5) Uiso 1 1 d D . .
H20B H 0.3650 -0.2032 1.5551 0.201 Uiso 1 1 calc R . .
H20C H 0.2542 -0.1827 1.6129 0.201 Uiso 1 1 calc R . .
C203 C 0.2290(14) -0.2952(12) 1.5283(11) 0.228(7) Uiso 1 1 d D . .
H20D H 0.2542 -0.3374 1.5673 0.342 Uiso 1 1 calc R . .
H20E H 0.2552 -0.3183 1.4715 0.342 Uiso 1 1 calc R . .
H20F H 0.1423 -0.2969 1.5275 0.342 Uiso 1 1 calc R . .
O301 O 0.5609(4) 0.3054(4) 0.9528(3) 0.0886(14) Uiso 1 1 d D . .
H30A H 0.5934 0.3335 0.9155 0.133 Uiso 1 1 calc R . .
C302 C 0.6328(13) 0.2245(10) 0.9707(10) 0.194(6) Uiso 1 1 d D . .
H30B H 0.7025 0.2217 0.9343 0.232 Uiso 1 1 calc R . .
H30C H 0.6613 0.2367 1.0304 0.232 Uiso 1 1 calc R . .
C303 C 0.5616(13) 0.1386(12) 0.9547(10) 0.211(6) Uiso 1 1 d D . .
H30D H 0.6056 0.0856 0.9681 0.317 Uiso 1 1 calc R . .
H30E H 0.5367 0.1256 0.8949 0.317 Uiso 1 1 calc R . .
H30F H 0.4915 0.1428 0.9895 0.317 Uiso 1 1 calc R . .
O401 O 0.3258(8) 0.0327(7) 1.6083(5) 0.163(3) Uiso 1 1 d D . .
H40A H 0.2628 0.0594 1.6087 0.245 Uiso 1 1 calc R . .
C402 C 0.4182(15) 0.0928(13) 1.5780(12) 0.243(8) Uiso 1 1 d D . .
H40B H 0.3870 0.1407 1.5462 0.291 Uiso 1 1 calc R . .
H40C H 0.4725 0.0540 1.5422 0.291 Uiso 1 1 calc R . .
C403 C 0.4773(17) 0.1409(15) 1.6602(12) 0.264(9) Uiso 1 1 d D . .
H40D H 0.5444 0.1867 1.6493 0.397 Uiso 1 1 calc R . .
H40E H 0.5060 0.0913 1.6902 0.397 Uiso 1 1 calc R . .
H40F H 0.4201 0.1763 1.6948 0.397 Uiso 1 1 calc R . .
O501 O 0.7203(9) 0.4145(7) 0.8755(6) 0.097(3) Uiso 0.60 1 d PD A 1
H50A H 0.6862 0.4605 0.8617 0.146 Uiso 0.60 1 calc PR A 1
C502 C 0.7940(15) 0.3835(14) 0.8147(11) 0.137(6) Uiso 0.60 1 d PD A 1
H50B H 0.8346 0.3277 0.8278 0.164 Uiso 0.60 1 calc PR A 1
H50C H 0.8535 0.4363 0.8033 0.164 Uiso 0.60 1 calc PR A 1
C503 C 0.704(3) 0.354(3) 0.7443(11) 0.208(13) Uiso 0.60 1 d PD A 1
H50D H 0.6258 0.3694 0.7642 0.311 Uiso 0.60 1 calc PR A 1
H50E H 0.7021 0.2839 0.7247 0.311 Uiso 0.60 1 calc PR A 1
H50F H 0.7254 0.3896 0.6976 0.311 Uiso 0.60 1 calc PR A 1
O601 O 0.6550(10) 0.3985(9) 0.8352(7) 0.069(3) Uiso 0.40 1 d PD B 2
H60A H 0.6637 0.3447 0.8501 0.104 Uiso 0.40 1 calc PR B 2
C602 C 0.669(3) 0.391(10) 0.7464(17) 0.52(9) Uiso 0.40 1 d PD B 2
H60B H 0.6381 0.4471 0.7250 0.622 Uiso 0.40 1 calc PR B 2
H60C H 0.6272 0.3302 0.7164 0.622 Uiso 0.40 1 calc PR B 2
C603 C 0.805(2) 0.3931(19) 0.7339(16) 0.111(7) Uiso 0.40 1 d PD B 2
H60D H 0.8295 0.3279 0.7355 0.167 Uiso 0.40 1 calc PR B 2
H60E H 0.8473 0.4396 0.7792 0.167 Uiso 0.40 1 calc PR B 2
H60F H 0.8244 0.4128 0.6793 0.167 Uiso 0.40 1 calc PR B 2
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
Zn1 O41 1.926(4) . ?
Zn1 O42 1.936(4) 2_558 ?
Zn1 O11 1.973(4) . ?
Zn1 O201 2.008(4) . ?
Zn1 C13 2.563(6) . ?
Zn2 O22 1.943(4) 2_557 ?
Zn2 O21 1.953(4) 1_665 ?
Zn2 O51 1.958(4) . ?
Zn2 O301 1.980(5) . ?
Zn2 C50 2.534(5) . ?
O11 C13 1.265(7) . ?
O12 C13 1.242(7) . ?
C13 C14 1.508(8) . ?
C14 C15 1.404(8) . ?
C14 C19 1.407(8) . ?
C15 C16 1.386(8) . ?
C15 C23 1.498(7) . ?
C16 C17 1.378(7) . ?
C17 C18 1.382(7) . ?
C17 C20 1.486(8) . ?
C18 C19 1.402(8) . ?
C19 C31 1.495(6) . ?
C20 O21 1.256(7) . ?
C20 O22 1.261(6) . ?
O21 Zn2 1.953(4) 1_445 ?
O22 Zn2 1.943(4) 2_557 ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
O41 C43 1.258(7) . ?
O42 C43 1.269(6) . ?
O42 Zn1 1.936(4) 2_558 ?
C43 C44 1.488(7) . ?
C44 C49 1.386(7) . ?
C44 C45 1.391(7) . ?
C45 C46 1.385(7) . ?
C46 C47 1.406(7) . ?
C46 C61 1.505(6) . ?
C47 C48 1.396(7) . ?
C47 C50 1.519(7) . ?
C48 C49 1.390(7) . ?
C48 C53 1.487(6) . ?
C50 O52 1.218(7) . ?
C50 O51 1.271(7) . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
O201 C202 1.382(11) . ?
C202 C203 1.325(14) . ?
O301 C302 1.484(12) . ?
C302 C303 1.338(14) . ?
O401 C402 1.388(14) . ?
C402 C403 1.469(15) . ?
O501 C502 1.315(13) . ?
C502 C503 1.460(16) . ?
O601 C602 1.40(2) . ?
C602 C603 1.52(2) . ?
