#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/05/7100573.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_7100573
loop_
_publ_author_name
'M. Roitzsch'
'B. Lippert'
_publ_section_title
;
Structural precursor of the hemideprotonated guanine pair
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b511551e
_journal_year                    2005
_chemical_formula_moiety         'C13 H34 Cl4 N14 O16 Pt2'
_chemical_formula_sum            'C13 H34 Cl4 N14 O16 Pt2'
_chemical_formula_weight         1174.46
_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                89.60(3)
_cell_angle_beta                 84.65(3)
_cell_angle_gamma                75.25(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7260(17)
_cell_length_b                   10.837(2)
_cell_length_c                   19.885(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1810.3(6)
_exptl_crystal_density_diffrn    2.155
_cod_database_code               7100573
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Pt2 Pt 0.71331(4) 0.08400(3) 0.169699(17) 0.04205(11) Uani 1 d . . .
Pt1 Pt 0.55522(4) -0.42239(3) 0.285734(16) 0.03947(11) Uani 1 d . . .
N7G N 0.4412(7) -0.4712(7) 0.3710(3) 0.0413(16) Uani 1 d . . .
N1A N 0.6615(8) -0.3584(7) 0.2021(3) 0.0451(17) Uani 1 d . . .
N9G N 0.2955(8) -0.5554(7) 0.4437(4) 0.0461(17) Uani 1 d . . .
C4G C 0.3062(9) -0.4443(8) 0.4728(4) 0.0391(19) Uani 1 d . . .
N3G N 0.2364(8) -0.3961(8) 0.5343(3) 0.0488(18) Uani 1 d . . .
N12 N 0.7588(8) -0.4403(9) 0.3333(4) 0.061(2) Uani 1 d . . .
H12A H 0.843 -0.4794 0.3057 0.091 Uiso 1 calc R . .
H12B H 0.7538 -0.486 0.3705 0.091 Uiso 1 calc R . .
H12C H 0.7678 -0.3632 0.3445 0.091 Uiso 1 calc R . .
C6A C 0.6670(9) -0.2342(8) 0.2002(4) 0.0383(18) Uani 1 d . . .
N6A N 0.6063(8) -0.1572(7) 0.2528(3) 0.0470(18) Uani 1 d . . .
H6A1 H 0.5635 -0.1858 0.2882 0.056 Uiso 1 calc R . .
H6A2 H 0.6099 -0.0786 0.2515 0.056 Uiso 1 calc R . .
N9A N 0.8386(9) -0.2245(8) 0.0340(3) 0.0506(19) Uani 1 d . . .
O6G O 0.5094(8) -0.2139(6) 0.4072(3) 0.0630(18) Uani 1 d . . .
N11 N 0.3522(9) -0.4012(9) 0.2387(4) 0.065(2) Uani 1 d . . .
H11A H 0.3495 -0.3435 0.2065 0.098 Uiso 1 calc R . .
H11B H 0.2679 -0.3752 0.2688 0.098 Uiso 1 calc R . .
H11C H 0.3507 -0.4756 0.2205 0.098 Uiso 1 calc R . .
N1G N 0.3578(9) -0.2274(8) 0.5058(4) 0.055(2) Uani 1 d . . .
H1G H 0.3731 -0.1568 0.5196 0.066 Uiso 1 calc R . .
C5A C 0.7344(9) -0.1976(8) 0.1398(4) 0.0375(18) Uani 1 d . . .
C4A C 0.7839(10) -0.2865(8) 0.0883(4) 0.043(2) Uani 1 d . . .
C5G C 0.3978(9) -0.3908(8) 0.4274(4) 0.0381(18) Uani 1 d . . .
C6G C 0.4287(10) -0.2740(9) 0.4422(4) 0.046(2) Uani 1 d . . .
C8A C 0.8198(10) -0.1036(9) 0.0540(4) 0.050(2) Uani 1 d . . .
H8A H 0.8475 -0.0419 0.0262 0.06 Uiso 1 calc R . .
C8G C 0.3781(10) -0.5667(9) 0.3831(4) 0.044(2) Uani 1 d . . .
H8G H 0.3893 -0.6346 0.3531 0.052 Uiso 1 calc R . .
C2A C 0.7171(12) -0.4387(10) 0.1482(5) 0.064(3) Uani 1 d . . .
H2A H 0.7108 -0.5227 0.1533 0.077 Uiso 1 calc R . .
C9G C 0.2051(12) -0.6434(10) 0.4720(5) 0.063(3) Uani 1 d . . .
H9G1 H 0.0955 -0.5981 0.4821 0.094 Uiso 1 calc R . .
H9G2 H 0.248 -0.6791 0.5126 0.094 Uiso 1 calc R . .
H9G3 H 0.2124 -0.7108 0.4398 0.094 Uiso 1 calc R . .
N3A N 0.7796(11) -0.4084(8) 0.0889(4) 0.065(2) Uani 1 d . . .
Cl1 Cl 0.6644(3) 0.2702(3) 0.22974(15) 0.0707(7) Uani 1 d . . .
N7A N 0.7576(7) -0.0808(7) 0.1174(3) 0.0392(16) Uani 1 d . . .
N21 N 0.5002(9) 0.1453(9) 0.1306(5) 0.074(3) Uani 1 d . . .
H21A H 0.5005 0.0998 0.0934 0.111 Uiso 1 calc R . .
H21B H 0.4842 0.2273 0.1203 0.111 Uiso 1 calc R . .
H21C H 0.4226 0.1354 0.1609 0.111 Uiso 1 calc R . .
N22 N 0.9288(9) 0.0275(9) 0.2077(4) 0.065(2) Uani 1 d . . .
H22A H 0.9198 -0.018 0.2447 0.097 Uiso 1 calc R . .
H22B H 0.9612 0.0959 0.2182 0.097 Uiso 1 calc R . .
H22C H 0.9994 -0.0201 0.177 0.097 Uiso 1 calc R . .
Cl10 Cl 0.1200(3) 0.3260(3) 0.24458(16) 0.0771(9) Uani 1 d . . .
Cl20 Cl 0.3121(3) -0.1455(4) 0.08763(18) 0.0824(9) Uani 1 d . . .
C9A1 C 0.9040(15) -0.2786(13) -0.0339(5) 0.083(4) Uani 1 d . . .
H9A1 H 0.914 -0.3698 -0.033 0.1 Uiso 1 calc R . .
H9A2 H 0.8277 -0.2424 -0.0657 0.1 Uiso 1 calc R . .
O21 O 0.1561(10) -0.0979(11) 0.0749(5) 0.118(4) Uani 1 d . . .
N2G N 0.2080(12) -0.2218(10) 0.6055(5) 0.089(3) Uani 1 d . . .
H2G1 H 0.1499 -0.2528 0.6349 0.107 Uiso 1 calc R . .
H2G2 H 0.2285 -0.1501 0.6134 0.107 Uiso 1 calc R . .
C2G C 0.2664(11) -0.2853(10) 0.5475(4) 0.051(2) Uani 1 d . . .
O23 O 0.4127(13) -0.0971(15) 0.0420(6) 0.170(6) Uani 1 d . . .
O24 O 0.3666(17) -0.2739(13) 0.0942(8) 0.168(5) Uani 1 d . . .
O22 O 0.3351(17) -0.0975(19) 0.1524(7) 0.187(7) Uani 1 d . . .
C9A2 C 1.0512(18) -0.2590(17) -0.0580(8) 0.148(8) Uani 1 d . . .
H9A3 H 1.039 -0.1703 -0.0678 0.222 Uiso 1 calc R . .
H9A4 H 1.091 -0.3092 -0.0985 0.222 Uiso 1 calc R . .
H9A5 H 1.1249 -0.284 -0.0245 0.222 Uiso 1 calc R . .
O1W O 0.4197(19) -0.0370(13) 0.5878(9) 0.206(7) Uani 1 d . . .
O2W O 0.452(3) 0.410(3) 0.0534(14) 0.333(14) Uani 1 d . . .
O3W O 0.696(4) -0.054(2) 0.641(3) 0.64(4) Uani 1 d . . .
Cl30 Cl 1.0120(4) -0.1972(4) 0.3588(2) 0.0986(11) Uani 1 d . . .
O31 O 0.8814(19) -0.129(3) 0.3435(9) 0.310(15) Uani 1 d . . .
O32 O 1.033(3) -0.307(3) 0.328(2) 0.57(4) Uani 1 d . . .
O34 O 1.1488(16) -0.1724(14) 0.3348(8) 0.181(6) Uani 1 d . . .
O33 O 1.017(3) -0.219(4) 0.4167(17) 0.49(3) Uani 1 d . . .
O11 O 0.2740(12) 0.3341(14) 0.2425(7) 0.113(5) Uani 0.790(18) d P . .
O14 O 0.1272(18) 0.2156(15) 0.2047(8) 0.138(7) Uani 0.790(18) d P . .
O12 O 0.0145(15) 0.4319(16) 0.2170(8) 0.142(7) Uani 0.790(18) d P . .
O13 O 0.0586(16) 0.3176(17) 0.3103(6) 0.147(7) Uani 0.790(18) d P . .
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
Pt2 N7A 2.005(7) . ?
Pt2 N21 2.034(7) . ?
Pt2 N22 2.038(7) . ?
Pt2 Cl1 2.276(3) . ?
Pt1 N7G 2.021(6) . ?
Pt1 N1A 2.032(6) . ?
Pt1 N11 2.040(8) . ?
Pt1 N12 2.056(7) . ?
N7G C8G 1.302(10) . ?
N7G C5G 1.390(10) . ?
N1A C2A 1.357(11) . ?
N1A C6A 1.359(10) . ?
N9G C8G 1.336(10) . ?
N9G C4G 1.368(11) . ?
N9G C9G 1.463(11) . ?
C4G N3G 1.359(10) . ?
C4G C5G 1.373(10) . ?
N3G C2G 1.326(12) . ?
C6A N6A 1.324(10) . ?
C6A C5A 1.388(10) . ?
N9A C8A 1.336(12) . ?
N9A C4A 1.379(10) . ?
N9A C9A1 1.480(11) . ?
O6G C6G 1.241(10) . ?
N1G C2G 1.358(11) . ?
N1G C6G 1.394(11) . ?
C5A C4A 1.372(11) . ?
C5A N7A 1.396(10) . ?
C4A N3A 1.331(11) . ?
C5G C6G 1.397(12) . ?
C8A N7A 1.324(10) . ?
C2A N3A 1.328(11) . ?
Cl10 O11 1.366(10) . ?
Cl10 O13 1.377(11) . ?
Cl10 O12 1.419(12) . ?
Cl10 O14 1.426(13) . ?
Cl20 O24 1.360(13) . ?
Cl20 O21 1.374(8) . ?
Cl20 O23 1.396(11) . ?
Cl20 O22 1.442(14) . ?
C9A1 C9A2 1.396(15) . ?
N2G C2G 1.336(12) . ?
Cl30 O33 1.18(3) . ?
Cl30 O31 1.254(15) . ?
Cl30 O32 1.310(19) . ?
Cl30 O34 1.334(12) . ?
