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#$Date: 2016-03-21 16:45:23 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178753 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/07/4100765.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_4100765
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 H34 Cl4 N12 O20 Pt'
_chemical_formula_sum            'C14 H26 Cl4 N12 O20 Pt'
_chemical_formula_weight         1019.35
_chemical_name_common
;
trans-[(NH3)2Pt(1,9-DimeAH-N7)2](ClO4)4*4H2O
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.38(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0290(16)
_cell_length_b                   11.253(2)
_cell_length_c                   20.472(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1783.4(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.898
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100765
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Pt Pt 0.5 0.5 0.5 0.03952(11) Uani 1 d S . .
N1 N 0.1455(5) 0.3751(4) 0.2685(2) 0.0511(11) Uani 1 d . . .
N3 N 0.0215(6) 0.2264(4) 0.3224(3) 0.0573(12) Uani 1 d . . .
N6 N 0.3576(7) 0.5078(4) 0.3245(3) 0.0658(14) Uani 1 d . . .
H6A H 0.4266 0.5343 0.3612 0.054(17) Uiso 1 d R . .
H6B H 0.3565 0.5398 0.2862 0.09(2) Uiso 1 d R . .
N7 N 0.3268(5) 0.3771(4) 0.4535(2) 0.0416(10) Uani 1 d . . .
N9 N 0.1449(5) 0.2265(4) 0.4443(2) 0.0506(11) Uani 1 d . . .
N10 N 0.6966(5) 0.3845(4) 0.4995(2) 0.0605(13) Uani 1 d . . .
H10A H 0.7748 0.4208 0.4829 0.091 Uiso 1 calc R . .
H10B H 0.6546 0.3219 0.4739 0.091 Uiso 1 calc R . .
H10C H 0.7459 0.3605 0.5417 0.091 Uiso 1 calc R . .
C1 C 0.1430(9) 0.4309(7) 0.2029(3) 0.0727(18) Uani 1 d . . .
H1A H 0.2582 0.432 0.1975 0.059(17) Uiso 1 d R . .
H1B H 0.0693 0.3861 0.1667 0.064(17) Uiso 1 d R . .
H1C H 0.1005 0.5108 0.202 0.06(2) Uiso 1 d R . .
C2 C 0.0346(7) 0.2843(5) 0.2698(3) 0.0596(15) Uani 1 d . . .
H2 H -0.0384 0.2614 0.2284 0.075(19) Uiso 1 d R . .
C4 C 0.1290(6) 0.2684(4) 0.3799(3) 0.0457(12) Uani 1 d . . .
C5 C 0.2451(6) 0.3603(4) 0.3852(2) 0.0419(11) Uani 1 d . . .
C6 C 0.2557(6) 0.4189(5) 0.3268(2) 0.0471(13) Uani 1 d . . .
C8 C 0.2639(6) 0.2954(5) 0.4865(3) 0.0502(14) Uani 1 d . . .
H8 H 0.2969 0.2864 0.5333 0.054(15) Uiso 1 d R . .
C9 C 0.0508(10) 0.1259(6) 0.4633(4) 0.0760(19) Uani 1 d . . .
H9A H 0.0517 0.1328 0.5102 0.23(6) Uiso 1 d R . .
H9B H -0.0662 0.1283 0.4357 0.12(3) Uiso 1 d R . .
H9C H 0.1029 0.0519 0.4563 0.12(3) Uiso 1 d R . .
Cl10 Cl 0.1343(2) 0.0728(2) 0.13286(10) 0.0792(5) Uani 1 d . . .
O11 O 0.225(3) 0.167(3) 0.1453(15) 0.132(11) Uani 0.309(15) d P 1 A
O12 O 0.209(3) -0.051(2) 0.1474(16) 0.147(13) Uani 0.309(15) d P 1 A
O14 O -0.020(2) 0.102(3) 0.1444(13) 0.100(9) Uani 0.309(15) d P 1 A
O11 O 0.2985(12) 0.1163(13) 0.1355(5) 0.112(4) Uani 0.691(15) d P 2 A
O12 O 0.0655(12) 0.0101(8) 0.0729(5) 0.116(4) Uani 0.691(15) d P 2 A
O14 O 0.0240(19) 0.1773(14) 0.1061(7) 0.172(6) Uani 0.691(15) d P 2 A
O13 O 0.107(2) 0.0412(12) 0.1921(6) 0.220(6) Uani 1 d . . A
Cl20 Cl 0.6073(3) 0.3833(3) 0.11779(17) 0.1337(10) Uani 1 d . . .
O21 O 0.4402(10) 0.4139(8) 0.0857(5) 0.205(4) Uani 1 d D . .
O22 O 0.712(2) 0.434(2) 0.1004(16) 0.56(3) Uani 1 d D . .
O24 O 0.649(3) 0.419(2) 0.1788(14) 0.67(3) Uani 1 d D . .
O23 O 0.6292(13) 0.2683(7) 0.1170(4) 0.197(4) Uani 1 d D . .
O1W O 0.4046(9) 0.6831(7) 0.0888(4) 0.160(3) Uani 1 d . . .
O2W O 0.5408(10) 0.1631(10) 0.2710(3) 0.214(5) Uani 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
Pt N7 2.013(4) . ?
Pt N7 2.013(4) 3_666 ?
Pt N10 2.047(4) 3_666 ?
Pt N10 2.047(4) . ?
N1 C2 1.360(7) . ?
N1 C6 1.374(6) . ?
N1 C1 1.478(7) . ?
N3 C2 1.287(7) . ?
N3 C4 1.347(6) . ?
N6 C6 1.301(7) . ?
N7 C8 1.318(6) . ?
N7 C5 1.391(6) . ?
N9 C8 1.350(6) . ?
N9 C4 1.373(6) . ?
N9 C9 1.470(7) . ?
C4 C5 1.376(6) . ?
C5 C6 1.389(7) . ?
Cl10 O11 1.27(3) . ?
Cl10 O13 1.337(9) . ?
Cl10 O14 1.361(17) . ?
Cl10 O11 1.393(10) . ?
Cl10 O12 1.397(8) . ?
Cl10 O14 1.487(12) . ?
Cl10 O12 1.52(3) . ?
O12 O13 1.73(3) . ?
O14 O13 1.39(3) . ?
Cl20 O22 1.152(12) . ?
Cl20 O24 1.271(19) . ?
Cl20 O23 1.307(7) . ?
Cl20 O21 1.372(7) . ?
O22 O24 1.82(4) . ?
