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#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/07/4100767.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_4100767
loop_
_publ_author_name
'Michael Roitzsch'
'Bernhard Lippert'
_publ_contact_author_address
;
Anorganische Chemie
Universität Dortmund
Otto-Hahn-Str. 6
44227 Dortmund
Germany
;
_publ_contact_author_email       bernhard.lippert@uni-dortmund.de
_publ_contact_author_fax         '+49 231 755 3797'
_publ_contact_author_name        'Lippert, Bernhard'
_publ_contact_author_phone       '+49 231 755 3840'
_publ_section_title
;
Metal Coordination and Imine-Amine Hydrogen Bonding as the Source of
Strongly Shifted Adenine pKa Values
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2421
_journal_page_last               2424
_journal_paper_doi               10.1021/ja038834f
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C14 H26 Cl2 N12 O9 Pt'
_chemical_formula_sum            'C14 H26 Cl2 N12 O9 Pt'
_chemical_formula_weight         772.46
_chemical_name_common
;
trans-[(NH3)2Pt(1,9-DimeA-N7)2](ClO4)2*H2O
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.34(3)
_cell_angle_beta                 100.41(3)
_cell_angle_gamma                101.76(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4270(17)
_cell_length_b                   12.633(3)
_cell_length_c                   13.015(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1294.3(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.982
_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               4100767
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
Pt1 Pt 0 0 0 0.02889(15) Uani 1 d S . .
N1A N 0.4118(6) 0.3346(4) 0.2458(5) 0.0376(14) Uani 1 d . . .
N3A N 0.3796(8) 0.2515(5) 0.3913(6) 0.044(2) Uani 1 d . . .
N6A N 0.2748(7) 0.2612(4) 0.0662(5) 0.0436(15) Uani 1 d . . .
N7A N 0.1085(7) 0.0618(5) 0.1572(5) 0.0302(17) Uani 1 d . . .
N9A N 0.1856(8) 0.0701(5) 0.3314(6) 0.0361(19) Uani 1 d . . .
N11 N -0.2032(7) 0.0569(4) 0.0247(5) 0.0444(19) Uani 1 d . . .
H11A H -0.2573 0.0168 0.0624 0.067 Uiso 1 calc R . .
H11B H -0.2704 0.0507 -0.0386 0.067 Uiso 1 calc R . .
H11C H -0.1705 0.1281 0.0608 0.067 Uiso 1 calc R . .
C1A C 0.5078(10) 0.4300(6) 0.2141(6) 0.064(3) Uani 1 d . . .
H1A1 H 0.4323 0.4658 0.1781 0.095 Uiso 1 calc R . .
H1A2 H 0.5736 0.4037 0.1664 0.095 Uiso 1 calc R . .
H1A3 H 0.5796 0.4823 0.2772 0.095 Uiso 1 calc R . .
C2A C 0.4459(8) 0.3290(5) 0.3495(6) 0.0457(19) Uani 1 d . . .
H2A H 0.5271 0.3883 0.3967 0.055 Uiso 1 calc R . .
C4A C 0.2683(10) 0.1659(6) 0.3121(7) 0.031(2) Uani 1 d . . .
C5A C 0.2207(9) 0.1620(5) 0.2060(6) 0.027(2) Uani 1 d . . .
C6A C 0.2957(7) 0.2490(5) 0.1631(6) 0.0327(15) Uani 1 d . . .
C8A C 0.0919(10) 0.0089(6) 0.2360(7) 0.038(2) Uani 1 d . . .
H8A H 0.0233 -0.0619 0.2255 0.046 Uiso 1 calc R . .
C9A C 0.2065(11) 0.0343(7) 0.4343(7) 0.060(3) Uani 1 d . . .
H9A1 H 0.1286 -0.0359 0.4248 0.09 Uiso 1 calc R . .
H9A2 H 0.1864 0.0892 0.4894 0.09 Uiso 1 calc R . .
H9A3 H 0.3179 0.0264 0.455 0.09 Uiso 1 calc R . .
Pt2 Pt 0 0.5 0 0.02623(14) Uani 1 d S . .
N1B N 0.0039(6) 0.3546(4) 0.3284(4) 0.0338(13) Uani 1 d . . .
N3B N 0.1978(7) 0.5253(4) 0.4301(5) 0.0360(18) Uani 1 d . . .
N6B N -0.1008(7) 0.3036(5) 0.1446(5) 0.0443(16) Uani 1 d . . .
N7B N 0.1135(7) 0.5452(4) 0.1576(5) 0.0276(17) Uani 1 d . . .
N21 N 0.2117(7) 0.4615(4) -0.0330(5) 0.0379(17) Uani 1 d . . .
H21A H 0.23 0.4052 -0.0047 0.057 Uiso 1 calc R . .
H21B H 0.2975 0.5207 -0.0047 0.057 Uiso 1 calc R . .
H21C H 0.2002 0.4419 -0.104 0.057 Uiso 1 calc R . .
C1B C -0.1040(10) 0.2492(6) 0.3357(7) 0.053(3) Uani 1 d . . .
H1B1 H -0.0882 0.1878 0.2855 0.08 Uiso 1 calc R . .
H1B2 H -0.2185 0.2523 0.3191 0.08 Uiso 1 calc R . .
H1B3 H -0.0754 0.2393 0.4074 0.08 Uiso 1 calc R . .
C2B C 0.1047(8) 0.4261(5) 0.4197(5) 0.0393(17) Uani 1 d . . .
H2B H 0.1076 0.4011 0.4824 0.047 Uiso 1 calc R . .
C4B C 0.1835(9) 0.5495(6) 0.3322(7) 0.028(2) Uani 1 d . . .
C5B C 0.0959(9) 0.4846(6) 0.2348(6) 0.0247(18) Uani 1 d . . .
C6B C -0.0066(7) 0.3760(5) 0.2252(5) 0.0320(15) Uani 1 d . . .
Cl3 Cl 0.1610(3) 0.28237(15) 0.69012(18) 0.0469(5) Uani 1 d . . .
O31 O 0.3283(7) 0.2768(5) 0.6976(5) 0.0856(19) Uani 1 d . . .
O32 O 0.0594(9) 0.2164(5) 0.5918(6) 0.109(3) Uani 1 d . . .
O33 O 0.1007(7) 0.2459(4) 0.7767(5) 0.0722(17) Uani 1 d . . .
O34 O 0.1534(6) 0.3949(4) 0.6979(5) 0.0705(17) Uani 1 d . . .
Cl5 Cl 0.4510(2) 0.01911(16) 0.77444(18) 0.0507(5) Uani 1 d . . .
O51 O 0.4751(6) -0.0664(4) 0.8271(5) 0.0679(16) Uani 1 d . . .
O52 O 0.3232(7) 0.0622(5) 0.8097(6) 0.098(2) Uani 1 d . . .
O53 O 0.4086(9) -0.0233(6) 0.6617(6) 0.117(3) Uani 1 d . . .
O54 O 0.6011(7) 0.1049(4) 0.8031(5) 0.086(2) Uani 1 d . . .
O1W O 0.4839(6) 0.6638(4) 0.0605(5) 0.0767(17) Uani 1 d . . .
N9B N 0.2567(8) 0.6514(5) 0.3180(5) 0.0304(17) Uani 1 d . . .
C9B C 0.3537(10) 0.7509(6) 0.3980(7) 0.045(2) Uani 1 d . . .
H9B1 H 0.3828 0.8102 0.3633 0.068 Uiso 1 calc R . .
H9B2 H 0.4534 0.7365 0.435 0.068 Uiso 1 calc R . .
H9B3 H 0.2894 0.7722 0.4488 0.068 Uiso 1 calc R . .
C8B C 0.2088(9) 0.6447(6) 0.2110(7) 0.032(2) Uani 1 d . . .
H8B H 0.2395 0.7031 0.1791 0.039 Uiso 1 calc R . .
H6B H -0.100(8) 0.328(5) 0.093(5) 0.04(2) Uiso 1 d . . .
H6A H 0.190(8) 0.201(5) 0.020(6) 0.07(2) Uiso 1 d . . .
H1WA H 0.5223 0.6944 0.0068 0.141 Uiso 1 d . . .
H1WB H 0.5238 0.6893 0.1131 0.04 Uiso 1 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
Pt1 N7A 2.009(7) 2 ?
Pt1 N7A 2.009(7) . ?
Pt1 N11 2.040(6) . ?
Pt1 N11 2.040(6) 2 ?
N1A C2A 1.347(8) . ?
N1A C6A 1.419(7) . ?
N1A C1A 1.482(8) . ?
N3A C2A 1.290(8) . ?
N3A C4A 1.381(9) . ?
N6A C6A 1.286(8) . ?
N7A C8A 1.343(9) . ?
N7A C5A 1.371(8) . ?
N9A C8A 1.334(9) . ?
N9A C4A 1.361(8) . ?
N9A C9A 1.489(9) . ?
C4A C5A 1.355(10) . ?
C5A C6A 1.416(9) . ?
Pt2 N7B 2.013(6) . ?
Pt2 N7B 2.013(6) 2_565 ?
Pt2 N21 2.038(6) 2_565 ?
Pt2 N21 2.038(6) . ?
N1B C2B 1.360(8) . ?
N1B C6B 1.412(7) . ?
N1B C1B 1.482(7) . ?
N3B C2B 1.304(8) . ?
N3B C4B 1.358(9) . ?
N6B C6B 1.262(8) . ?
N7B C8B 1.323(8) . ?
N7B C5B 1.389(8) . ?
C4B C5B 1.353(10) . ?
C4B N9B 1.371(8) . ?
C5B C6B 1.433(9) . ?
Cl3 O32 1.400(6) . ?
Cl3 O31 1.413(5) . ?
Cl3 O34 1.420(5) . ?
Cl3 O33 1.434(5) . ?
Cl5 O52 1.409(6) . ?
Cl5 O53 1.411(7) . ?
Cl5 O51 1.417(5) . ?
Cl5 O54 1.424(5) . ?
N9B C8B 1.359(9) . ?
N9B C9B 1.447(8) . ?
