#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/02/7100281.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_7100281
loop_
_publ_author_name
'Xintao Wu'
'Ruibiao Fu'
'Shengmin Hu'
'Xihe Huang'
'Yaming Li'
'Longsheng Wang'
'Sheng-Chang Xiang'
_publ_section_title
;
Assembled a novel bright green fluorescent zinc coordination polymer
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509695b
_journal_year                    2005
_chemical_formula_sum            'C124 H120 N8 O32 S6 Zn3'
_chemical_formula_weight         2622.75
_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                110.910(6)
_cell_angle_beta                 99.2770(10)
_cell_angle_gamma                107.205(3)
_cell_formula_units_Z            1
_cell_length_a                   11.3336(15)
_cell_length_b                   17.332(3)
_cell_length_c                   17.721(3)
_cell_measurement_temperature    293.15
_cell_volume                     2964.3(8)
_diffrn_ambient_temperature      293.15
_exptl_crystal_density_diffrn    1.469
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7100281
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 -1.20046(5) -1.34934(4) -0.28089(4) 0.03764(19) Uani 1 1 d . . .
S1 S -0.75607(17) -0.32746(11) 0.28873(12) 0.0612(5) Uani 1 1 d . . .
S2 S -1.19209(14) -1.31892(10) -0.45785(9) 0.0471(4) Uani 1 1 d . . .
S3 S -1.42893(16) -1.01951(11) -0.20961(10) 0.0529(4) Uani 1 1 d . . .
O1 O -0.6974(5) -0.2602(4) 0.3741(4) 0.115(2) Uani 1 1 d . . .
O2 O -0.7129(6) -0.2948(5) 0.2320(4) 0.121(2) Uani 1 1 d . . .
O3 O -0.7370(5) -0.4070(3) 0.2809(5) 0.118(2) Uani 1 1 d . . .
O4 O -1.3613(6) -1.0764(4) -0.2446(3) 0.0995(19) Uani 1 1 d . . .
O5 O -1.3884(6) -0.9413(3) -0.2237(3) 0.102(2) Uani 1 1 d . . .
O6 O -1.5637(5) -1.0699(4) -0.2361(3) 0.0963(18) Uani 1 1 d . . .
O7 O -1.1841(3) -1.2877(2) -0.3675(2) 0.0399(9) Uani 1 1 d . . .
O8 O -1.2318(4) -1.2627(3) -0.4920(3) 0.0633(12) Uani 1 1 d . . .
O9 O -1.2712(4) -1.4133(3) -0.5063(3) 0.0631(12) Uani 1 1 d . . .
O10 O -1.2207(4) -1.4204(3) -0.2003(3) 0.0515(10) Uani 1 1 d D . .
H48 H -1.243(7) -1.4836(15) -0.226(4) 0.10(3) Uiso 1 1 d D . .
H49 H -1.153(6) -1.397(4) -0.150(3) 0.12(3) Uiso 1 1 d D . .
O11 O -1.2754(4) -1.4783(3) -0.3862(3) 0.0577(11) Uani 1 1 d D . .
H50 H -1.287(6) -1.468(4) -0.436(3) 0.09(3) Uiso 1 1 d D . .
H51 H -1.339(6) -1.535(3) -0.400(4) 0.11(3) Uiso 1 1 d D . .
O12 O -1.5424(4) -1.1159(3) -0.4795(3) 0.0493(10) Uani 1 1 d D . .
H52 H -1.467(4) -1.119(4) -0.451(4) 0.09(3) Uiso 1 1 d D . .
H53 H -1.583(7) -1.168(3) -0.531(3) 0.14(4) Uiso 1 1 d D . .
O13 O -1.4223(4) -0.9165(3) -0.3653(3) 0.0548(11) Uani 1 1 d D . .
H54 H -1.418(9) -0.931(5) -0.318(3) 0.15(4) Uiso 1 1 d D . .
H55 H -1.397(10) -0.8537(17) -0.343(5) 0.19(5) Uiso 1 1 d D . .
O14 O -1.3413(7) -1.1373(5) -0.4020(4) 0.114(2) Uani 1 1 d D . .
H56 H -1.297(10) -1.178(6) -0.415(7) 0.19(5) Uiso 1 1 d D . .
H57 H -1.384(10) -1.151(7) -0.363(6) 0.18(5) Uiso 1 1 d D . .
O15 O -1.5246(7) -1.3654(6) -0.5695(8) 0.191(5) Uani 1 1 d D . .
H58 H -1.50(3) -1.38(2) -0.524(14) 0.9(2) Uiso 1 1 d D . .
H59 H -1.47(8) -1.30(2) -0.54(3) 1.1(10) Uiso 1 1 d D . .
O16 O -1.467(5) -1.343(5) -0.721(3) 1.50(10) Uani 1 1 d D . .
H60 H -1.415(4) -1.347(3) -0.675(3) 0.017(11) Uiso 1 1 d D . .
H61 H -1.414(12) -1.289(7) -0.722(8) 0.24(6) Uiso 1 1 d D . .
N1 N -1.3914(4) -1.3551(3) -0.2879(3) 0.0391(11) Uani 1 1 d . . .
N2 N -1.0113(4) -1.3496(3) -0.2738(3) 0.0372(10) Uani 1 1 d . . .
N3 N -1.1191(4) -1.2150(3) -0.1744(3) 0.0375(10) Uani 1 1 d . . .
N4 N -1.6860(4) -1.0005(3) -0.4955(3) 0.0418(11) Uani 1 1 d . . .
C1 C -0.9262(6) -0.3539(4) 0.2664(4) 0.0515(15) Uani 1 1 d . . .
C2 C -0.9723(8) -0.3088(4) 0.3297(5) 0.069(2) Uani 1 1 d . . .
H1 H -0.9146 -0.2672 0.3825 0.082 Uiso 1 1 calc R . .
C3 C -1.1034(8) -0.3254(5) 0.3148(5) 0.075(2) Uani 1 1 d . . .
H2 H -1.1333 -0.2952 0.3574 0.090 Uiso 1 1 calc R . .
C4 C -1.1881(7) -0.3862(4) 0.2373(5) 0.0646(18) Uani 1 1 d . . .
H3 H -1.2755 -0.3958 0.2260 0.077 Uiso 1 1 calc R . .
C5 C -1.1429(7) -0.4336(4) 0.1754(4) 0.0611(17) Uani 1 1 d . . .
H4 H -1.2016 -0.4763 0.1234 0.073 Uiso 1 1 calc R . .
C6 C -1.0126(6) -0.4192(4) 0.1890(4) 0.0491(15) Uani 1 1 d . . .
C7 C -0.9699(6) -0.4765(4) 0.1235(4) 0.0519(15) Uani 1 1 d . . .
H5 H -0.8892 -0.4513 0.1176 0.062 Uiso 1 1 calc R . .
C8 C -1.0411(6) -0.5616(4) 0.0732(4) 0.0542(16) Uani 1 1 d . . .
H6 H -1.1238 -0.5832 0.0778 0.065 Uiso 1 1 calc R . .
C9 C -1.0063(6) -0.6259(4) 0.0113(4) 0.0514(15) Uani 1 1 d . . .
C10 C -1.1018(6) -0.7096(4) -0.0417(4) 0.0655(19) Uani 1 1 d . . .
H7 H -1.1858 -0.7214 -0.0383 0.079 Uiso 1 1 calc R . .
C11 C -1.0760(6) -0.7751(4) -0.0987(4) 0.0605(18) Uani 1 1 d . . .
H8 H -1.1427 -0.8306 -0.1322 0.073 Uiso 1 1 calc R . .
C12 C -0.9539(6) -0.7615(4) -0.1080(4) 0.0472(14) Uani 1 1 d . . .
C13 C -0.8594(6) -0.6777(4) -0.0569(4) 0.0490(15) Uani 1 1 d . . .
H9 H -0.7761 -0.6657 -0.0618 0.059 Uiso 1 1 calc R . .
C14 C -0.8835(5) -0.6113(4) 0.0009(4) 0.0496(15) Uani 1 1 d . . .
H10 H -0.8169 -0.5557 0.0336 0.060 Uiso 1 1 calc R . .
C15 C -0.9267(5) -0.8349(4) -0.1660(4) 0.0433(13) Uani 1 1 d . . .
C16 C -1.0237(6) -0.9064(4) -0.2349(4) 0.0537(16) Uani 1 1 d . . .
H11 H -1.1057 -0.9051 -0.2476 0.064 Uiso 1 1 calc R . .
C17 C -1.0027(6) -0.9794(4) -0.2853(4) 0.0548(16) Uani 1 1 d . . .
H12 H -1.0708 -1.0262 -0.3308 0.066 Uiso 1 1 calc R . .
C18 C -0.8809(6) -0.9846(4) -0.2693(4) 0.0471(14) Uani 1 1 d . . .
C19 C -0.7820(6) -0.9115(4) -0.2023(4) 0.0577(17) Uani 1 1 d . . .
H13 H -0.6989 -0.9116 -0.1916 0.069 Uiso 1 1 calc R . .
C20 C -0.8035(6) -0.8384(4) -0.1507(4) 0.0572(16) Uani 1 1 d . . .
H14 H -0.7354 -0.7912 -0.1055 0.069 Uiso 1 1 calc R . .
C21 C -0.8586(6) -1.0641(4) -0.3184(4) 0.0515(15) Uani 1 1 d . . .
H15 H -0.7739 -1.0610 -0.3072 0.062 Uiso 1 1 calc R . .
C22 C -0.9486(6) -1.1397(4) -0.3772(4) 0.0502(15) Uani 1 1 d . . .
H16 H -1.0322 -1.1412 -0.3907 0.060 Uiso 1 1 calc R . .
C23 C -0.9290(5) -1.2221(4) -0.4236(3) 0.0427(13) Uani 1 1 d . . .
C24 C -0.8056(6) -1.2191(5) -0.4290(4) 0.0583(17) Uani 1 1 d . . .
H17 H -0.7370 -1.1639 -0.4065 0.070 Uiso 1 1 calc R . .
C25 C -0.7841(7) -1.2962(5) -0.4670(4) 0.0611(18) Uani 1 1 d . . .
H18 H -0.7011 -1.2928 -0.4685 0.073 Uiso 1 1 calc R . .
C26 C -0.8854(7) -1.3783(5) -0.5029(4) 0.0617(18) Uani 1 1 d . . .
H19 H -0.8712 -1.4303 -0.5292 0.074 Uiso 1 1 calc R . .
C27 C -1.0088(6) -1.3831(4) -0.4995(4) 0.0527(15) Uani 1 1 d . . .
H20 H -1.0768 -1.4385 -0.5226 0.063 Uiso 1 1 calc R . .
C28 C -1.0315(5) -1.3062(4) -0.4621(3) 0.0432(13) Uani 1 1 d . . .
C29 C -1.3758(5) -0.9852(4) -0.0980(4) 0.0431(13) Uani 1 1 d . . .
C30 C -1.3419(5) -1.0475(4) -0.0755(4) 0.0519(15) Uani 1 1 d . . .
H22 H -1.3428 -1.0988 -0.1175 0.062 Uiso 1 1 calc R . .
C31 C -1.3075(6) -1.0337(5) 0.0075(4) 0.0561(16) Uani 1 1 d . . .
H23 H -1.2872 -1.0761 0.0215 0.067 Uiso 1 1 calc R . .
C32 C -1.3032(6) -0.9578(5) 0.0692(4) 0.0625(18) Uani 1 1 d . . .
H24 H -1.2785 -0.9476 0.1257 0.075 Uiso 1 1 calc R . .
C33 C -1.3358(6) -0.8956(4) 0.0479(4) 0.0573(16) Uani 1 1 d . . .
H25 H -1.3313 -0.8437 0.0910 0.069 Uiso 1 1 calc R . .
C34 C -1.3748(5) -0.9080(4) -0.0356(4) 0.0444(14) Uani 1 1 d . . .
C35 C -1.4103(5) -0.8388(4) -0.0532(4) 0.0481(14) Uani 1 1 d . . .
H26 H -1.4129 -0.8388 -0.1060 0.058 Uiso 1 1 calc R . .
C36 C -1.4385(6) -0.7769(4) 0.0022(4) 0.0579(17) Uani 1 1 d . . .
H27 H -1.4458 -0.7839 0.0511 0.069 Uiso 1 1 calc R . .
C37 C -1.4597(6) -0.6994(4) -0.0028(4) 0.0562(16) Uani 1 1 d . . .
C38 C -1.4978(7) -0.6462(4) 0.0612(4) 0.0651(18) Uani 1 1 d . . .
H28 H -1.5140 -0.6631 0.1040 0.078 Uiso 1 1 calc R . .
C39 C -1.5116(7) -0.5698(4) 0.0621(5) 0.0685(19) Uani 1 1 d . . .
H29 H -1.5352 -0.5357 0.1063 0.082 Uiso 1 1 calc R . .
C40 C -1.4916(6) -0.5419(4) -0.0006(5) 0.0570(17) Uani 1 1 d . . .
C41 C -1.4552(7) -0.5950(4) -0.0644(5) 0.0664(19) Uani 1 1 d . . .
H30 H -1.4415 -0.5785 -0.1078 0.080 Uiso 1 1 calc R . .
C42 C -1.4385(7) -0.6716(4) -0.0659(5) 0.0652(19) Uani 1 1 d . . .
H31 H -1.4130 -0.7048 -0.1095 0.078 Uiso 1 1 calc R . .
C43 C -1.4218(5) -1.2857(4) -0.2835(5) 0.0581(18) Uani 1 1 d . . .
H32 H -1.3585 -1.2358 -0.2812 0.070 Uiso 1 1 calc R . .
C44 C -1.4867(5) -1.4262(4) -0.2943(4) 0.0523(16) Uani 1 1 d . . .
H33 H -1.4691 -1.4766 -0.2993 0.063 Uiso 1 1 calc R . .
C45 C -1.6089(5) -1.4298(4) -0.2939(4) 0.0503(16) Uani 1 1 d . . .
H34 H -1.6716 -1.4819 -0.2992 0.060 Uiso 1 1 calc R . .
C46 C -0.9896(5) -1.4253(4) -0.2884(4) 0.0475(15) Uani 1 1 d . . .
H35 H -1.0573 -1.4766 -0.2970 0.057 Uiso 1 1 calc R . .
C47 C -0.8707(5) -1.4293(4) -0.2911(4) 0.0449(14) Uani 1 1 d . . .
H36 H -0.8587 -1.4822 -0.2998 0.054 Uiso 1 1 calc R . .
C48 C -0.7681(5) -1.3542(3) -0.2808(3) 0.0349(12) Uani 1 1 d . . .
C49 C -0.7934(5) -1.2773(4) -0.2655(3) 0.0379(12) Uani 1 1 d . . .
H37 H -0.7281 -1.2250 -0.2573 0.045 Uiso 1 1 calc R . .
C50 C -0.9135(5) -1.2777(3) -0.2625(3) 0.0367(12) Uani 1 1 d . . .
H38 H -0.9271 -1.2250 -0.2521 0.044 Uiso 1 1 calc R . .
C51 C -0.6390(5) -1.3557(3) -0.2854(3) 0.0341(12) Uani 1 1 d . . .
C52 C -0.5414(5) -1.2836(4) -0.2819(5) 0.0595(18) Uani 1 1 d . . .
H39 H -0.5568 -1.2328 -0.2785 0.071 Uiso 1 1 calc R . .
C53 C -1.0945(6) -1.1405(4) -0.1850(4) 0.0462(14) Uani 1 1 d . . .
H40 H -1.1090 -1.1451 -0.2399 0.055 Uiso 1 1 calc R . .
C54 C -1.0481(6) -1.0563(4) -0.1186(4) 0.0480(15) Uani 1 1 d . . .
H41 H -1.0330 -1.0065 -0.1302 0.058 Uiso 1 1 calc R . .
C55 C -1.0242(5) -1.0445(3) -0.0368(3) 0.0353(12) Uani 1 1 d . . .
C56 C -1.0455(8) -1.1215(4) -0.0262(4) 0.078(2) Uani 1 1 d . . .
H42 H -1.0272 -1.1183 0.0282 0.094 Uiso 1 1 calc R . .
C57 C -1.0935(8) -1.2033(4) -0.0949(4) 0.079(2) Uani 1 1 d . . .
H43 H -1.1089 -1.2539 -0.0846 0.095 Uiso 1 1 calc R . .
C58 C -1.7035(6) -0.9302(5) -0.4440(5) 0.072(2) Uani 1 1 d . . .
H44 H -1.6311 -0.8803 -0.4056 0.086 Uiso 1 1 calc R . .
C59 C -1.8241(6) -0.9278(4) -0.4451(5) 0.068(2) Uani 1 1 d . . .
H45 H -1.8309 -0.8762 -0.4089 0.081 Uiso 1 1 calc R . .
C60 C -1.9338(5) -1.0000(4) -0.4986(4) 0.0398(13) Uani 1 1 d . . .
C61 C -1.9151(6) -1.0730(4) -0.5498(5) 0.066(2) Uani 1 1 d . . .
H46 H -1.9860 -1.1246 -0.5872 0.079 Uiso 1 1 calc R . .
C62 C -1.7920(6) -1.0703(4) -0.5462(5) 0.0636(19) Uani 1 1 d . . .
H47 H -1.7830 -1.1212 -0.5819 0.076 Uiso 1 1 calc R . .
Zn2 Zn -1.5000 -1.0000 -0.5000 0.0420(3) Uani 1 2 d S . .
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 N1 2.118(4) . ?
Zn1 N2 2.129(4) . ?
Zn1 O11 2.142(4) . ?
Zn1 O7 2.162(4) . ?
Zn1 O10 2.191(4) . ?
Zn1 N3 2.206(4) . ?
S1 O2 1.405(5) . ?
S1 O3 1.420(5) . ?
S1 O1 1.431(5) . ?
S1 C1 1.785(7) . ?
S2 O9 1.449(4) . ?
S2 O8 1.453(4) . ?
S2 O7 1.473(4) . ?
S2 C28 1.785(6) . ?
S3 O6 1.415(5) . ?
S3 O5 1.421(5) . ?
S3 O4 1.452(5) . ?
S3 C29 1.787(6) . ?
O12 Zn2 2.099(4) . ?
O13 Zn2 2.161(4) . ?
N1 C43 1.326(7) . ?
N1 C44 1.331(7) . ?
N2 C50 1.325(6) . ?
N2 C46 1.348(6) . ?
N3 C57 1.320(8) . ?
N3 C53 1.325(7) . ?
N4 C62 1.316(7) . ?
N4 C58 1.329(8) . ?
N4 Zn2 2.120(4) . ?
C1 C6 1.388(8) . ?
C1 C2 1.395(9) . ?
C2 C3 1.388(10) . ?
C3 C4 1.364(10) . ?
C4 C5 1.388(9) . ?
C5 C6 1.387(8) . ?
C6 C7 1.488(8) . ?
C7 C8 1.321(8) . ?
C8 C9 1.459(8) . ?
C9 C10 1.387(8) . ?
C9 C14 1.394(8) . ?
C10 C11 1.368(8) . ?
C11 C12 1.381(8) . ?
C12 C13 1.380(8) . ?
C12 C15 1.474(8) . ?
C13 C14 1.371(8) . ?
C15 C16 1.384(8) . ?
C15 C20 1.402(8) . ?
C16 C17 1.376(8) . ?
C17 C18 1.400(8) . ?
C18 C19 1.388(8) . ?
C18 C21 1.463(8) . ?
C19 C20 1.389(8) . ?
C21 C22 1.317(8) . ?
C22 C23 1.475(8) . ?
C23 C24 1.403(8) . ?
C23 C28 1.405(8) . ?
C24 C25 1.380(9) . ?
C25 C26 1.379(9) . ?
C26 C27 1.389(8) . ?
C27 C28 1.380(8) . ?
C29 C34 1.394(8) . ?
C29 C30 1.405(8) . ?
C30 C31 1.372(8) . ?
C31 C32 1.360(9) . ?
C32 C33 1.386(9) . ?
C33 C34 1.392(8) . ?
C34 C35 1.487(7) . ?
C35 C36 1.331(8) . ?
C36 C37 1.462(8) . ?
C37 C42 1.395(9) . ?
C37 C38 1.403(9) . ?
C38 C39 1.373(9) . ?
C39 C40 1.386(9) . ?
C40 C41 1.388(9) . ?
C40 C40 1.514(12) 2_245 ?
C41 C42 1.388(8) . ?
C43 C52 1.371(7) 1_455 ?
C44 C45 1.369(7) . ?
C45 C51 1.388(7) 1_455 ?
C46 C47 1.377(7) . ?
C47 C48 1.395(7) . ?
C48 C49 1.387(7) . ?
C48 C51 1.487(7) . ?
C49 C50 1.369(7) . ?
C51 C52 1.377(7) . ?
C51 C45 1.388(7) 1_655 ?
C52 C43 1.371(7) 1_655 ?
C53 C54 1.383(7) . ?
C54 C55 1.358(7) . ?
C55 C56 1.371(8) . ?
C55 C55 1.487(10) 2_335 ?
C56 C57 1.373(9) . ?
C58 C59 1.376(8) . ?
C59 C60 1.365(8) . ?
C60 C61 1.368(8) . ?
C60 C60 1.494(10) 2_134 ?
C61 C62 1.372(8) . ?
Zn2 O12 2.099(4) 2_234 ?
Zn2 N4 2.120(4) 2_234 ?
Zn2 O13 2.161(4) 2_234 ?
