#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/00/8100054.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_8100054
loop_
_publ_author_name
'Qiu, Xiao-Yang'
'Liu, Qiong-Xin'
'Wang, Zao-Gui'
'Lin, Yong-Shan'
'Zeng, Wei-Jie'
'Fun, Hoong-Kun'
'Zhu, Hai-Liang'
_publ_section_title
;
Crystal structure of sulfatobis{2-[N-(2-hydroxyethylaminoethyl)iminomethyl]
phenolatozinc(II)}, [(ZnC₁₁H₁₅N₂O₂)₂SO₄]
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              150
_journal_page_last               152
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C22 H30 N4 O8 S Zn2'
_chemical_formula_sum            'C22 H30 N4 O8 S Zn2'
_chemical_formula_weight         641.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.3288(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2666(6)
_cell_length_b                   23.2294(15)
_cell_length_c                   13.7531(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2580.1(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.651
_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/c'
_cod_database_code               8100054
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.25781(6) 0.73031(2) 0.61881(4) 0.04474(16) Uani 1 4 e d . A .
Zn2 Zn 0.56447(6) 0.61912(2) 0.53337(3) 0.04176(15) Uani 1 4 e d . B .
S1 S 0.17863(15) 0.63330(5) 0.47290(8) 0.0469(3) Uani 1 4 e d . . .
O1 O 0.3313(4) 0.61036(15) 0.5399(2) 0.0677(10) Uani 1 4 e d . . .
O2 O 0.1871(5) 0.69650(13) 0.4850(2) 0.0690(10) Uani 1 4 e d . . .
O3 O 0.0418(4) 0.60981(16) 0.5082(3) 0.0804(11) Uani 1 4 e d . . .
O4 O 0.1792(5) 0.61915(14) 0.3711(2) 0.0712(10) Uani 1 4 e d . . .
O5 O 0.4316(4) 0.78035(12) 0.5817(2) 0.0545(8) Uani 1 4 e d . . .
O6 O 0.6467(4) 0.62166(13) 0.6801(2) 0.0574(9) Uani 1 4 e d . . .
O7 O 0.6267(4) 0.70685(13) 0.5194(2) 0.0497(8) Uani 1 4 e d . . .
O8 O 0.4299(4) 0.68872(14) 0.7343(2) 0.0501(8) Uani 1 4 e d . . .
N1 N 0.1358(5) 0.80066(17) 0.6538(3) 0.0583(11) Uani 1 4 e d . . .
N2 N 0.0914(6) 0.68830(19) 0.6960(4) 0.0591(12) Uani 1 4 e d . . .
N3 N 0.7024(4) 0.54856(14) 0.5248(3) 0.0427(8) Uani 1 4 e d . . .
N4 N 0.5568(6) 0.62297(19) 0.3775(3) 0.0574(11) Uani 1 4 e d . . .
C1 C 0.4442(6) 0.83653(18) 0.5878(3) 0.0436(11) Uani 1 4 e d . A .
C2 C 0.5798(6) 0.8638(2) 0.5608(3) 0.0555(13) Uani 1 4 e d . . .
H2A H 0.6573 0.8413 0.5382 0.067 Uiso 1 4 e calc R . .
C3 C 0.6023(7) 0.9217(2) 0.5665(4) 0.0682(15) Uani 1 4 e d . . .
H3A H 0.6934 0.9379 0.5472 0.082 Uiso 1 4 e calc R . .
C4 C 0.4919(8) 0.9565(2) 0.6004(4) 0.0698(16) Uani 1 4 e d . . .
H4A H 0.5084 0.9961 0.6051 0.084 Uiso 1 4 e calc R . .
C5 C 0.3577(7) 0.9321(2) 0.6272(3) 0.0597(14) Uani 1 4 e d . A .
H5A H 0.2829 0.9557 0.6501 0.072 Uiso 1 4 e calc R . .
C6 C 0.3292(6) 0.87273(18) 0.6213(3) 0.0437(10) Uani 1 4 e d . . .
C7 C 0.1838(6) 0.8526(2) 0.6532(3) 0.0523(12) Uani 1 4 e d . A .
H7A H 0.1190 0.8804 0.6755 0.063 Uiso 1 4 e calc R . .
C8 C -0.0109(8) 0.7856(3) 0.6931(6) 0.099(2) Uani 1 4 e d . A .
H8A H -0.1061 0.7825 0.6395 0.119 Uiso 0.56(2) 4 e d PR A 1
H8B H -0.0318 0.8154 0.7372 0.119 Uiso 0.56(2) 4 e d PR A 1
H8C H -0.1048 0.8053 0.6541 0.119 Uiso 0.44(2) 4 e d PR A 2
H8D H 0.0056 0.8004 0.7597 0.119 Uiso 0.44(2) 4 e d PR A 2
C9A C 0.015(2) 0.7335(7) 0.7441(13) 0.065(4) Uani 0.56(2) 4 e d P A 1
H9AA H -0.0908 0.7196 0.7541 0.079 Uiso 0.56(2) 4 e calc PR A 1
H9AB H 0.0845 0.7406 0.8093 0.079 Uiso 0.56(2) 4 e calc PR A 1
C10A C 0.1885(17) 0.6448(7) 0.7561(14) 0.077(5) Uani 0.56(2) 4 e d P A 1
H10A H 0.1359 0.6364 0.8112 0.092 Uiso 0.56(2) 4 e d PR A 1
H10B H 0.1813 0.6101 0.7161 0.092 Uiso 0.56(2) 4 e d PR A 1
C9B C -0.051(3) 0.7271(10) 0.695(2) 0.081(6) Uani 0.44(2) 4 e d P A 2
H9BA H -0.1374 0.7183 0.6372 0.098 Uiso 0.44(2) 4 e calc PR A 2
H9BB H -0.0952 0.7195 0.7538 0.098 Uiso 0.44(2) 4 e calc PR A 2
C10B C 0.1845(17) 0.6741(9) 0.8007(11) 0.059(5) Uani 0.44(2) 4 e d P A 2
H10C H 0.1930 0.7080 0.8426 0.071 Uiso 0.44(2) 4 e d PR A 2
H10D H 0.1272 0.6443 0.8295 0.071 Uiso 0.44(2) 4 e d PR A 2
C11A C 0.349(3) 0.6650(8) 0.8020(16) 0.070(5) Uani 0.56(2) 4 e d P A 1
H11A H 0.3388 0.6937 0.8516 0.084 Uiso 0.56(2) 4 e calc PR A 1
H11B H 0.4136 0.6333 0.8357 0.084 Uiso 0.56(2) 4 e calc PR A 1
C11B C 0.347(4) 0.6406(10) 0.783(2) 0.060(6) Uani 0.44(2) 4 e d P A 2
H11C H 0.4163 0.6277 0.8449 0.072 Uiso 0.44(2) 4 e calc PR A 2
H11D H 0.3175 0.6080 0.7385 0.072 Uiso 0.44(2) 4 e calc PR A 2
C12 C 0.7613(5) 0.58894(19) 0.7362(3) 0.0432(10) Uani 1 4 e d . B .
C13 C 0.8043(6) 0.6003(2) 0.8384(3) 0.0511(12) Uani 1 4 e d . . .
H13A H 0.7486 0.6290 0.8650 0.061 Uiso 1 4 e calc R . .
C14 C 0.9281(6) 0.5695(2) 0.9007(4) 0.0616(14) Uani 1 4 e d . . .
H14A H 0.9546 0.5778 0.9684 0.074 Uiso 1 4 e calc R . .
C15 C 1.0118(7) 0.5268(2) 0.8631(4) 0.0709(16) Uani 1 4 e d . . .
H15A H 1.0973 0.5070 0.9047 0.085 Uiso 1 4 e calc R . .
C16 C 0.9685(6) 0.5137(2) 0.7641(4) 0.0600(14) Uani 1 4 e d . B .
H16A H 1.0233 0.4839 0.7395 0.072 Uiso 1 4 e calc R . .
C17 C 0.8434(5) 0.54394(17) 0.6982(3) 0.0434(11) Uani 1 4 e d . . .
C18 C 0.8110(5) 0.52672(17) 0.5941(3) 0.0447(11) Uani 1 4 e d . B .
H18A H 0.8755 0.4972 0.5769 0.054 Uiso 1 4 e calc R . .
C19 C 0.6879(6) 0.5301(2) 0.4201(3) 0.0577(13) Uani 1 4 e d . B .
H19A H 0.5868 0.5082 0.3978 0.069 Uiso 1 4 e calc R . .
H19B H 0.7811 0.5060 0.4144 0.069 Uiso 1 4 e calc R . .
C20 C 0.6852(7) 0.5833(2) 0.3577(3) 0.0645(14) Uani 1 4 e d . B .
H20A H 0.7926 0.6020 0.3736 0.077 Uiso 1 4 e calc R . .
H20B H 0.6619 0.5730 0.2877 0.077 Uiso 1 4 e calc R . .
C21 C 0.5729(10) 0.6829(3) 0.3484(4) 0.096(2) Uani 1 4 e d . B .
H21A H 0.4648 0.6999 0.3298 0.115 Uiso 0.77(3) 4 e d PR B 3
H21B H 0.6222 0.6838 0.2912 0.115 Uiso 0.77(3) 4 e d PR B 3
H21C H 0.4870 0.6901 0.2907 0.115 Uiso 0.23(3) 4 e d PR B 4
H21D H 0.6762 0.6859 0.3276 0.115 Uiso 0.23(3) 4 e d PR B 4
C22A C 0.672(2) 0.7165(4) 0.4264(7) 0.059(3) Uani 0.77(3) 4 e d P B 3
H22A H 0.7879 0.7066 0.4324 0.071 Uiso 0.77(3) 4 e calc PR B 3
H22B H 0.6590 0.7570 0.4094 0.071 Uiso 0.77(3) 4 e calc PR B 3
C22B C 0.569(7) 0.7228(12) 0.408(2) 0.056(9) Uani 0.23(3) 4 e d P B 4
H22C H 0.4566 0.7373 0.3976 0.068 Uiso 0.23(3) 4 e calc PR B 4
H22D H 0.6384 0.7539 0.3935 0.068 Uiso 0.23(3) 4 e calc PR B 4
H1N2 H 0.031(7) 0.665(2) 0.657(4) 0.076(19) Uiso 1 4 e d . . .
H1N4 H 0.469(6) 0.607(2) 0.354(4) 0.066(19) Uiso 1 4 e d . . .
H108 H 0.501(6) 0.6686(18) 0.719(3) 0.044(14) Uiso 1 4 e d . . .
H107 H 0.561(7) 0.734(2) 0.537(4) 0.082(19) Uiso 1 4 e 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
Zn1 O2 1.971(3) . ?
Zn1 O5 1.997(3) . ?
Zn1 N1 2.032(4) . ?
Zn1 O8 2.125(3) . ?
Zn1 N2 2.143(4) . ?
Zn2 O1 1.959(3) . ?
Zn2 O6 1.988(3) . ?
Zn2 N3 2.014(3) . ?
Zn2 O7 2.121(3) . ?
Zn2 N4 2.133(4) . ?
S1 O3 1.431(4) . ?
S1 O4 1.440(3) . ?
S1 O2 1.477(3) . ?
S1 O1 1.493(3) . ?
O5 C1 1.310(5) . ?
O6 C12 1.326(5) . ?
O7 C22A 1.426(9) . ?
O7 C22B 1.54(3) . ?
O7 H107 0.90(5) . ?
O8 C11A 1.37(2) . ?
O8 C11B 1.54(3) . ?
O8 H108 0.81(4) . ?
N1 C7 1.272(6) . ?
N1 C8 1.471(7) . ?
N2 C10A 1.438(13) . ?
N2 C9A 1.455(16) . ?
N2 C9B 1.48(2) . ?
N2 C10B 1.517(15) . ?
N2 H1N2 0.85(5) . ?
N3 C18 1.267(5) . ?
N3 C19 1.483(5) . ?
N4 C21 1.462(7) . ?
N4 C20 1.474(7) . ?
N4 H1N4 0.82(5) . ?
C1 C2 1.405(6) . ?
C1 C6 1.418(6) . ?
C2 C3 1.357(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.373(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.364(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.399(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.442(6) . ?
C7 H7A 0.9300 . ?
C8 C9A 1.393(17) . ?
C8 C9B 1.40(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9599 . ?
C8 H8C 0.9600 . ?
C8 H8D 0.9599 . ?
C9A H8D 1.5728 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C10A C11A 1.42(3) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C10A H10D 1.2218 . ?
C9B H8A 1.5164 . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C10B C11B 1.61(3) . ?
C10B H10A 0.9866 . ?
C10B H10C 0.9701 . ?
C10B H10D 0.9699 . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12 C13 1.399(6) . ?
C12 C17 1.406(6) . ?
C13 C14 1.385(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.371(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.367(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.409(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.455(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.503(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22B 1.25(3) . ?
C21 C22A 1.434(13) . ?
C21 H21A 0.9601 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 H21D 0.9600 . ?
C22A H21D 1.5402 . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C22B H21A 1.3409 . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
