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#$Date: 2018-09-01 17:46:34 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101137.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_1101137
loop_
_publ_author_name
'Navarro, Jorge A. R.'
'Romero, M. Angustias'
'Salas, Juan M.'
'Quirós, Miguel'
'El Bahraoui, Jaouad'
'Molina, José'
_publ_section_title
;
 Binuclear Platinum(II) Triazolopyrimidine Bridged Complexes. Preparation,
 Crystal Structure, NMR Spectroscopy, and ab Initio MO Investigation on
 the Bonding Nature of the Pt(II)···Pt(II) Interaction
 in the Model Compound {Pt2[NHCHN(C(CH2)(CH3))]4}}
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7829
_journal_page_last               7835
_journal_paper_doi               10.1021/ic960496e
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C14 H16 N8 O3 Pt S'
_chemical_formula_weight         571.50
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.207(3)
_cell_length_b                   15.187(3)
_cell_length_c                   17.165(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3703.5(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.050
_refine_ls_R_factor_obs          0.0933
_refine_ls_wR_factor_obs         0.1152
_cod_database_code               1101137
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt Pt 0.01477(4) 0.08549(5) 0.02270(4) 0.0520(3) Uani 1 d . .
N1A N 0.2911(14) 0.0803(21) -0.0669(13) 0.094(6) Uani 1 d . .
C2A C 0.2181(18) 0.1183(15) -0.0298(14) 0.077(7) Uani 1 d . .
H2A H 0.2206(18) 0.1788(15) -0.0136(14) 0.080 Uiso 1 d R .
N3A N 0.1406(11) 0.0661(12) -0.0262(11) 0.060(4) Uani 1 d . .
C3AA C 0.1641(17) -0.0128(18) -0.0607(13) 0.057(6) Uani 1 d . .
N4A N 0.1171(11) -0.0857(15) -0.0718(10) 0.060(4) Uani 1 d . .
C5A C 0.1589(21) -0.1487(17) -0.1116(13) 0.072(8) Uani 1 d . .
C51A C 0.1032(18) -0.2276(14) -0.1332(12) 0.084(8) Uani 1 d . .
H51A H 0.1435(18) -0.2666(14) -0.1620(12) 0.080 Uiso 1 d R .
H52A H 0.0495(18) -0.2126(14) -0.1644(12) 0.080 Uiso 1 d R .
H53A H 0.0827(18) -0.2563(14) -0.0864(12) 0.080 Uiso 1 d R .
C6A C 0.2487(27) -0.1407(19) -0.1386(15) 0.102(10) Uani 1 d . .
H6A H 0.2799(27) -0.1897(19) -0.1627(15) 0.080 Uiso 1 d R .
C7A C 0.3088(26) -0.0680(27) -0.1270(19) 0.117(12) Uani 1 d . .
O7A O 0.3901(14) -0.0524(14) -0.1482(13) 0.145(10) Uani 1 d . .
N8A N 0.2574(17) -0.0003(19) -0.0861(14) 0.090(7) Uani 1 d . .
N1B N 0.1274(13) 0.0063(16) 0.2362(11) 0.071(6) Uani 1 d . .
C2B C 0.0998(16) 0.0656(19) 0.1854(15) 0.077(8) Uani 1 d . .
H2B H 0.1046(16) 0.1279(19) 0.1942(15) 0.080 Uiso 1 d R .
N3B N 0.0650(13) 0.0321(14) 0.1176(10) 0.064(5) Uani 1 d . .
C3AB C 0.0665(14) -0.0554(18) 0.1318(14) 0.060(7) Uani 1 d . .
N4B N 0.0386(11) -0.1217(12) 0.0840(10) 0.054(5) Uani 1 d . .
C5B C 0.0466(17) -0.2009(18) 0.1157(17) 0.075(8) Uani 1 d . .
C51B C 0.0097(17) -0.2770(13) 0.0686(12) 0.087(7) Uani 1 d . .
H51B H 0.0208(17) -0.3327(13) 0.0934(12) 0.080 Uiso 1 d R .
H52B H 0.0403(17) -0.2761(13) 0.0188(12) 0.080 Uiso 1 d R .
H53B H -0.0568(17) -0.2687(13) 0.0617(12) 0.080 Uiso 1 d R .
C6B C 0.0872(16) -0.2204(16) 0.1832(19) 0.073(8) Uani 1 d . .
H6B H 0.0838(16) -0.2801(16) 0.2015(19) 0.080 Uiso 1 d R .
C7B C 0.1200(20) -0.1578(20) 0.2386(21) 0.089(9) Uani 1 d . .
O7B O 0.1548(14) -0.1616(13) 0.3026(9) 0.102(7) Uani 1 d . .
N8B N 0.1061(12) -0.0694(17) 0.2019(11) 0.067(6) Uani 1 d . .
S1D S 0.1733(13) 0.3715(13) 0.1176(11) 0.130(7) Uiso 0.50 d PD 1
O1D O 0.1678(25) 0.2749(17) 0.1029(21) 0.150(16) Uiso 0.50 d PD 1
C11D C 0.1344(54) 0.3749(37) 0.2139(18) 0.180(37) Uiso 0.50 d PD 1
H111 H 0.1803(54) 0.3493(37) 0.2480(18) 0.120 Uiso 0.50 d PR 1
H112 H 0.1234(54) 0.4350(37) 0.2287(18) 0.120 Uiso 0.50 d PR 1
H113 H 0.0766(54) 0.3424(37) 0.2175(18) 0.120 Uiso 0.50 d PR 1
C12D C 0.0825(36) 0.4211(31) 0.0686(33) 0.137(24) Uiso 0.50 d PD 1
H121 H 0.0983(36) 0.4226(31) 0.0142(33) 0.120 Uiso 0.50 d PR 1
H122 H 0.0260(36) 0.3875(31) 0.0758(33) 0.120 Uiso 0.50 d PR 1
H123 H 0.0728(36) 0.4801(31) 0.0871(33) 0.120 Uiso 0.50 d PR 1
S2D S 0.1503(16) 0.4808(13) 0.1182(13) 0.161(8) Uiso 0.50 d PD 2
O2D O 0.2220(21) 0.4147(30) 0.0892(20) 0.131(14) Uiso 0.50 d PD 2
C21D C 0.0504(28) 0.4460(43) 0.0668(37) 0.203(42) Uiso 0.50 d PD 2
H211 H 0.0545(28) 0.4683(43) 0.0145(37) 0.120 Uiso 0.50 d PR 2
H212 H 0.0460(28) 0.3830(43) 0.0654(37) 0.120 Uiso 0.50 d PR 2
H213 H -0.0044(28) 0.4699(43) 0.0917(37) 0.120 Uiso 0.50 d PR 2
C22D C 0.1294(44) 0.4365(40) 0.2102(19) 0.152(30) Uiso 0.50 d PD 2
H221 H 0.1812(44) 0.4497(40) 0.2442(19) 0.120 Uiso 0.50 d PR 2
H222 H 0.0726(44) 0.4607(40) 0.2316(19) 0.120 Uiso 0.50 d PR 2
H223 H 0.1229(44) 0.3738(40) 0.2053(19) 0.120 Uiso 0.50 d PR 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
Pt N3B 1.95(2) . ?
Pt N3A 2.00(2) . ?
Pt N4A 2.05(2) 5 ?
Pt N4B 2.06(2) 5 ?
Pt Pt 2.743(2) 5 ?
N1A C2A 1.35(3) . ?
N1A N8A 1.35(3) . ?
C2A N3A 1.36(2) . ?
N3A C3AA 1.38(3) . ?
C3AA N4A 1.31(3) . ?
C3AA N8A 1.41(3) . ?
N4A C5A 1.32(3) . ?
N4A Pt 2.05(2) 5 ?
C5A C6A 1.36(4) . ?
C5A C51A 1.48(3) . ?
C6A C7A 1.41(4) . ?
C7A O7A 1.23(3) . ?
C7A N8A 1.44(4) . ?
N1B C2B 1.31(3) . ?
N1B N8B 1.33(2) . ?
C2B N3B 1.36(3) . ?
N3B C3AB 1.35(3) . ?
C3AB N8B 1.35(2) . ?
C3AB N4B 1.36(3) . ?
N4B C5B 1.32(3) . ?
N4B Pt 2.06(2) 5 ?
C5B C6B 1.33(3) . ?
C5B C51B 1.51(3) . ?
C6B C7B 1.42(3) . ?
C7B O7B 1.21(3) . ?
C7B N8B 1.50(3) . ?
S1D O1D 1.49(2) . ?
S1D C12D 1.71(2) . ?
S1D C11D 1.74(2) . ?
S2D O2D 1.51(2) . ?
S2D C22D 1.74(2) . ?
S2D C21D 1.75(2) . ?
