#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/10/7051077.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_7051077
loop_
_publ_author_name
'Bermejo, M. R.'
'Fondo, M.'
'Garcia-Deibe, A.'
'Piro, O.'
'Sousa, A.'
'Sousa-Pedrares, A.'
_publ_section_title
;
Structural characterisation of metal complexes containing
1-[(4-methylphenyl)sulfonamido(-2-([1-(2-pyridylmethylidene]amino(benzene
;
_journal_name_full               'New Journal of Chemistry'
_journal_year                    2001
_chemical_formula_sum            'C26 H25 N3 O6 S2 Zn'
_chemical_formula_weight         604.98
_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                101.6840(3)
_cell_angle_beta                 103.9560(3)
_cell_angle_gamma                105.5400(5)
_cell_formula_units_Z            2
_cell_length_a                   9.330(2)
_cell_length_b                   10.721(4)
_cell_length_c                   14.634(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1311.7(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.532
_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               7051077
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
Zn Zn 0.18098(14) 0.22002(12) 0.43049(9) 0.0382(4) Uani 1 1 d . . .
N4 N 0.2988(9) 0.1160(7) 0.5218(6) 0.037(2) Uani 1 1 d . . .
N5 N 0.4159(9) 0.2950(8) 0.4402(5) 0.039(2) Uani 1 1 d . . .
N6 N 0.1803(8) 0.3757(7) 0.3667(5) 0.0306(18) Uani 1 1 d . . .
O70 O 0.0163(8) 0.0629(6) 0.3231(5) 0.051(2) Uani 1 1 d . . .
O1W O 0.0622(8) 0.2546(6) 0.5231(5) 0.0477(18) Uiso 1 1 d . . .
H1W H -0.0285 0.2794 0.5188 0.100 Uiso 1 1 d . . .
H2W H 0.0537 0.2246 0.5756 0.100 Uiso 1 1 d . . .
S1 S 0.0451(3) 0.4380(3) 0.35052(17) 0.0356(6) Uani 1 1 d . . .
O1 O -0.0715(7) 0.3633(7) 0.3846(5) 0.0454(18) Uani 1 1 d . . .
O2 O 0.1008(8) 0.5823(6) 0.3902(5) 0.0457(18) Uani 1 1 d . . .
S7 S 0.0117(4) -0.0693(3) 0.2710(2) 0.0493(8) Uani 1 1 d . A .
O71 O 0.1576(11) -0.0699(11) 0.2589(6) 0.102(4) Uani 1 1 d . . .
O72 O -0.066(4) -0.1694(9) 0.3134(7) 0.066(7) Uani 0.87(6) 1 d PU . .
O72' O 0.024(15) -0.166(7) 0.313(5) 0.05(2) Uiso 0.13(6) 1 d PU . .
C20 C 0.2395(12) 0.0212(11) 0.5604(8) 0.050(3) Uani 1 1 d . . .
H20 H 0.1311 -0.0143 0.5439 0.060 Uiso 1 1 calc R . .
C21 C 0.3305(14) -0.0292(11) 0.6248(8) 0.057(3) Uani 1 1 d . . .
H21 H 0.2836 -0.0968 0.6499 0.068 Uiso 1 1 calc R . .
C22 C 0.4900(13) 0.0237(11) 0.6499(8) 0.049(3) Uani 1 1 d . . .
H22 H 0.5536 -0.0067 0.6932 0.059 Uiso 1 1 calc R . .
C23 C 0.5551(11) 0.1219(9) 0.6108(7) 0.042(3) Uani 1 1 d . . .
H23 H 0.6633 0.1597 0.6276 0.050 Uiso 1 1 calc R . .
C24 C 0.4568(11) 0.1640(9) 0.5456(6) 0.032(2) Uani 1 1 d . . .
C25 C 0.5152(12) 0.2632(10) 0.4971(7) 0.043(3) Uani 1 1 d . . .
H25 H 0.6220 0.3016 0.5078 0.052 Uiso 1 1 calc R . .
C26 C 0.4468(11) 0.3888(9) 0.3849(7) 0.033(2) Uani 1 1 d . . .
C27 C 0.5925(11) 0.4336(10) 0.3707(7) 0.040(3) Uani 1 1 d . . .
H27 H 0.6734 0.4033 0.3970 0.048 Uiso 1 1 calc R . .
C28 C 0.6125(13) 0.5241(11) 0.3164(8) 0.055(3) Uani 1 1 d . . .
H28 H 0.7091 0.5598 0.3078 0.066 Uiso 1 1 calc R . .
C29 C 0.4870(12) 0.5609(10) 0.2752(7) 0.045(3) Uani 1 1 d . . .
H29 H 0.4991 0.6164 0.2344 0.054 Uiso 1 1 calc R . .
C30 C 0.3437(11) 0.5196(10) 0.2912(7) 0.043(3) Uani 1 1 d . . .
H30 H 0.2640 0.5509 0.2646 0.052 Uiso 1 1 calc R . .
C31 C 0.3207(11) 0.4307(9) 0.3475(6) 0.030(2) Uani 1 1 d . . .
C32 C -0.0422(11) 0.4050(10) 0.2230(7) 0.035(2) Uani 1 1 d . . .
C33 C -0.0868(14) 0.2763(12) 0.1641(8) 0.064(3) Uani 1 1 d . . .
H33 H -0.0674 0.2087 0.1911 0.077 Uiso 1 1 calc R . .
C34 C -0.1614(15) 0.2454(15) 0.0638(9) 0.081(4) Uani 1 1 d . . .
H34 H -0.1953 0.1564 0.0249 0.097 Uiso 1 1 calc R . .
C35 C -0.1855(14) 0.3434(16) 0.0216(9) 0.067(4) Uani 1 1 d . . .
C36 C -0.1419(16) 0.4704(15) 0.0820(9) 0.075(4) Uani 1 1 d . . .
H36 H -0.1605 0.5380 0.0548 0.090 Uiso 1 1 calc R . .
C37 C -0.0705(13) 0.5035(11) 0.1830(8) 0.055(3) Uani 1 1 d . . .
H37 H -0.0427 0.5914 0.2224 0.066 Uiso 1 1 calc R . .
C38 C -0.2626(18) 0.3102(18) -0.0875(8) 0.115(6) Uani 1 1 d . . .
H38A H -0.3589 0.3298 -0.0993 0.172 Uiso 1 1 calc R . .
H38B H -0.2841 0.2161 -0.1176 0.172 Uiso 1 1 calc R . .
H38C H -0.1940 0.3637 -0.1150 0.172 Uiso 1 1 calc R . .
C71 C -0.1203(12) -0.1071(10) 0.1532(8) 0.042(3) Uani 1 1 d D . .
C74 C -0.3256(18) -0.1582(14) -0.0335(9) 0.076(4) Uani 1 1 d D . .
C77 C -0.439(2) -0.1864(17) -0.1353(9) 0.126(7) Uani 1 1 d . . .
H77A H -0.5055 -0.2793 -0.1578 0.190 Uiso 1 1 calc R . .
H77B H -0.3814 -0.1686 -0.1800 0.190 Uiso 1 1 calc R . .
H77C H -0.5024 -0.1292 -0.1323 0.190 Uiso 1 1 calc R . .
C72 C -0.265(3) -0.090(4) 0.1405(14) 0.076(9) Uani 0.68(5) 1 d PU A 2
H72 H -0.2941 -0.0625 0.1958 0.091 Uiso 0.68(5) 1 calc PR A 2
C73 C -0.367(3) -0.111(3) 0.0494(16) 0.090(9) Uani 0.71(4) 1 d PU A 2
H73 H -0.4612 -0.0941 0.0429 0.108 Uiso 0.71(4) 1 calc PR A 2
C72' C -0.269(6) -0.167(4) 0.137(4) 0.068(13) Uiso 0.32(5) 1 d PDU A 3
H72' H -0.3104 -0.1898 0.1855 0.082 Uiso 0.32(5) 1 calc PR A 3
C73' C -0.365(7) -0.193(6) 0.035(4) 0.085(15) Uiso 0.29(4) 1 d PDU A 3
H73' H -0.4704 -0.2439 0.0195 0.102 Uiso 0.29(4) 1 calc PR A 3
C75 C -0.203(4) -0.187(4) -0.0250(13) 0.074(9) Uani 0.62(4) 1 d PU A 4
H75 H -0.1812 -0.2235 -0.0813 0.088 Uiso 0.62(4) 1 calc PR A 4
C76 C -0.094(3) -0.167(4) 0.0709(18) 0.070(9) Uani 0.58(5) 1 d PU A 4
H76 H -0.0068 -0.1941 0.0757 0.084 Uiso 0.58(5) 1 calc PR A 4
C75' C -0.151(4) -0.101(5) -0.010(3) 0.055(11) Uiso 0.38(4) 1 d PDU A 5
H75' H -0.1065 -0.0779 -0.0569 0.066 Uiso 0.38(4) 1 calc PR A 5
C76' C -0.063(4) -0.084(4) 0.080(2) 0.047(9) Uiso 0.42(5) 1 d PDU A 5
H76' H 0.0451 -0.0533 0.0941 0.056 Uiso 0.42(5) 1 calc PR A 5
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
Zn O1W 1.985(7) . ?
Zn O70 2.011(6) . ?
Zn N6 2.072(7) . ?
Zn N5 2.081(8) . ?
Zn N4 2.188(8) . ?
N4 C20 1.319(12) . ?
N4 C24 1.354(11) . ?
N5 C25 1.258(11) . ?
N5 C26 1.427(11) . ?
N6 C31 1.405(11) . ?
N6 S1 1.570(7) . ?
O70 S7 1.451(7) . ?
O1W H1W 0.9446 . ?
O1W H2W 0.9036 . ?
S1 O1 1.426(7) . ?
S1 O2 1.436(6) . ?
S1 C32 1.765(9) . ?
S7 O72' 1.32(7) . ?
S7 O71 1.416(9) . ?
S7 O72 1.459(16) . ?
S7 C71 1.755(10) . ?
C20 C21 1.403(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.368(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.369(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.454(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.396(13) . ?
C26 C31 1.400(12) . ?
C27 C28 1.376(14) . ?
C27 H27 0.9300 . ?
C28 C29 1.376(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.383(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.388(12) . ?
C30 H30 0.9300 . ?
C32 C37 1.362(12) . ?
C32 C33 1.363(14) . ?
C33 C34 1.392(15) . ?
C33 H33 0.9300 . ?
C34 C35 1.364(17) . ?
C34 H34 0.9300 . ?
C35 C36 1.357(17) . ?
C35 C38 1.507(15) . ?
C36 C37 1.393(15) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C71 C72' 1.30(5) . ?
C71 C76' 1.34(3) . ?
C71 C76 1.35(2) . ?
C71 C72 1.39(3) . ?
C74 C73' 1.24(6) . ?
C74 C75 1.25(2) . ?
C74 C73 1.40(3) . ?
C74 C75' 1.50(4) . ?
C74 C77 1.523(17) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C72 C73 1.37(3) . ?
C72 H72 0.9300 . ?
C73 H73 0.9300 . ?
C72' C73' 1.47(7) . ?
C72' H72' 0.9300 . ?
C73' H73' 0.9300 . ?
C75 C76 1.46(3) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C75' C76' 1.32(4) . ?
C75' H75' 0.9300 . ?
C76' H76' 0.9300 . ?
