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#$Date: 2017-08-16 02:43:38 +0300 (Wed, 16 Aug 2017) $
#$Revision: 199777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101057.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_1101057
loop_
_publ_author_name
'Salas, Juan M.'
'Quirós, Miguel'
'Abul Haj, Mohammad'
'Magán, Rosa'
'Marín, Clotilde'
'Sáchez-Moreno, Manuel'
'Faure, René'
_publ_section_title
;
 Activity of Pt(II) and Ru(III) Triazolopyrimidine Complexes Against Parasites
 of the Genus Leishmania, Trypanosomas and Phytomonas
;
_journal_coden_ASTM              MBADEI
_journal_issue                   3
_journal_name_full               'Metal-Based Drugs'
_journal_page_first              119
_journal_page_last               124
_journal_paper_doi               10.1155/MBD.2001.119
_journal_volume                  8
_journal_year                    2001
_chemical_formula_sum            'C10 H12 Cl2 N8 O4 Pt'
_chemical_formula_weight         574.27
_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                 112.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.046(2)
_cell_length_b                   13.354(3)
_cell_length_c                   13.128(3)
_cell_measurement_temperature    297(2)
_cell_volume                     1631.9(6)
_diffrn_ambient_temperature      297(2)
_exptl_crystal_density_diffrn    2.337
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1101057
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
Pt Pt 0.10223(3) 0.002981(18) 0.19406(2) 0.01907(13) Uani 1 1 d . . .
Cl1 Cl 0.2125(2) -0.15063(13) 0.23659(18) 0.0287(4) Uani 1 1 d . . .
Cl2 Cl -0.1072(2) -0.05871(15) 0.19788(18) 0.0317(5) Uani 1 1 d . . .
N1A N 0.4177(8) 0.1308(6) 0.0954(6) 0.0358(17) Uani 1 1 d . . .
C2A C 0.2972(10) 0.0870(7) 0.0841(7) 0.0334(19) Uani 1 1 d . . .
H2A H 0.2283 0.0715 0.0155 0.040 Uiso 1 1 d R . .
N3A N 0.2783(7) 0.0650(5) 0.1798(5) 0.0240(14) Uani 1 1 d . . .
C3AA C 0.3974(8) 0.0996(5) 0.2566(6) 0.0198(15) Uani 1 1 d . . .
N4A N 0.4379(8) 0.1013(5) 0.3675(6) 0.0282(15) Uani 1 1 d . . .
H4A H 0.3841 0.0767 0.3991 0.034 Uiso 1 1 d R . .
C5A C 0.5674(9) 0.1436(6) 0.4268(6) 0.0264(17) Uani 1 1 d . . .
H5A H 0.5968 0.1456 0.5030 0.032 Uiso 1 1 d R . .
C6A C 0.6554(9) 0.1830(6) 0.3805(8) 0.0311(19) Uani 1 1 d . . .
H6A H 0.7418 0.2117 0.4258 0.037 Uiso 1 1 d R . .
C7A C 0.6204(9) 0.1821(6) 0.2638(8) 0.0314(19) Uani 1 1 d . . .
O7A O 0.6888(7) 0.2128(5) 0.2116(6) 0.0436(16) Uani 1 1 d . . .
N8A N 0.4797(8) 0.1400(5) 0.2079(6) 0.0286(15) Uani 1 1 d . . .
N1B N -0.1092(7) 0.2756(5) 0.0757(5) 0.0238(14) Uani 1 1 d . . .
C2B C -0.0637(8) 0.1855(5) 0.0669(7) 0.0256(17) Uani 1 1 d . . .
H2B H -0.0807 0.1553 -0.0007 0.031 Uiso 1 1 d R . .
N3B N 0.0107(7) 0.1391(5) 0.1646(5) 0.0230(13) Uani 1 1 d . . .
C3AB C 0.0078(8) 0.2053(5) 0.2402(6) 0.0196(14) Uani 1 1 d . . .
N4B N 0.0607(7) 0.2013(4) 0.3504(5) 0.0225(13) Uani 1 1 d . . .
H4B H 0.1060 0.1492 0.3845 0.027 Uiso 1 1 d R . .
C5B C 0.0411(8) 0.2819(6) 0.4071(6) 0.0238(16) Uani 1 1 d . . .
H5B H 0.0774 0.2791 0.4835 0.029 Uiso 1 1 d R . .
C6B C -0.0288(9) 0.3656(6) 0.3571(7) 0.0245(16) Uani 1 1 d . . .
H6B H -0.0403 0.4182 0.3996 0.029 Uiso 1 1 d R . .
C7B C -0.0859(8) 0.3747(5) 0.2386(6) 0.0170(14) Uani 1 1 d . . .
O7B O -0.1468(6) 0.4471(4) 0.1834(4) 0.0264(12) Uani 1 1 d . . .
N8B N -0.0618(6) 0.2878(4) 0.1879(5) 0.0180(12) Uani 1 1 d . . .
O1W O 0.2365(7) 0.0431(4) 0.4576(5) 0.0300(13) Uani 1 1 d D . .
H11W H 0.265(11) 0.028(8) 0.526(2) 0.036 Uiso 1 1 d D . .
H12W H 0.174(8) -0.002(5) 0.453(10) 0.036 Uiso 1 1 d D . .
O2W O 0.0306(13) -0.1032(10) 0.4471(8) 0.091(4) Uani 1 1 d D . .
H21W H 0.012(18) -0.066(12) 0.494(11) 0.110 Uiso 1 1 d D . .
H22W H -0.012(16) -0.100(13) 0.3768(18) 0.110 Uiso 1 1 d 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
Pt N3B 2.008(6) . ?
Pt N3A 2.025(7) . ?
Pt Cl2 2.278(2) . ?
Pt Cl1 2.2981(18) . ?
N1A C2A 1.301(11) . ?
N1A N8A 1.376(10) . ?
C2A N3A 1.371(11) . ?
N3A C3AA 1.324(10) . ?
C3AA N8A 1.334(10) . ?
C3AA N4A 1.357(11) . ?
N4A C5A 1.363(10) . ?
C5A C6A 1.354(12) . ?
C6A C7A 1.437(13) . ?
C7A O7A 1.210(11) . ?
C7A N8A 1.439(10) . ?
N1B C2B 1.308(10) . ?
N1B N8B 1.377(9) . ?
C2B N3B 1.367(10) . ?
N3B C3AB 1.337(9) . ?
C3AB N4B 1.342(10) . ?
C3AB N8B 1.347(9) . ?
N4B C5B 1.364(10) . ?
C5B C6B 1.351(11) . ?
C6B C7B 1.447(11) . ?
C7B O7B 1.225(9) . ?
C7B N8B 1.403(9) . ?
