#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:32:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180106 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/04/7100454.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_7100454
loop_
_publ_author_name
'A. Orpen'
'Christopher J. Adams'
'Paul C. Crawford'
'Thomas J. Podesta'
'Benjamin Salt'
_publ_section_title
;
Thermal solid state synthesis of coordination
complexes from hydrogen bonded precursors.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b501555c
_journal_year                    2005
_chemical_formula_sum            'C12 H15 Cl3 N2 Pt'
_chemical_formula_weight         488.70
_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                 102.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5223(19)
_cell_length_b                   16.206(3)
_cell_length_c                   9.6271(19)
_cell_measurement_temperature    100(2)
_cell_volume                     1449.1(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    2.240
_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/n'
_cod_database_code               7100454
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
Pt1 Pt 0.192498(17) 0.050580(10) 0.192176(16) 0.01149(6) Uani 1 1 d . . .
Cl1 Cl 0.22982(14) 0.18929(7) 0.23935(12) 0.0247(3) Uani 1 1 d . . .
Cl2 Cl 0.08804(12) 0.03921(6) 0.38523(11) 0.0154(2) Uani 1 1 d . . .
Cl3 Cl 0.15520(12) -0.08838(7) 0.14879(12) 0.0187(2) Uani 1 1 d . . .
N1 N 0.1784(5) 0.2021(2) 0.5677(4) 0.0242(9) Uani 1 1 d . . .
H1A H 0.1661 0.1737 0.4879 0.029 Uiso 1 1 calc R . .
N2 N 0.2818(4) 0.0596(2) 0.0213(4) 0.0143(7) Uani 1 1 d . . .
C1 C 0.2793(6) 0.2602(3) 0.5923(5) 0.0240(10) Uani 1 1 d . . .
H1B H 0.3373 0.2699 0.5254 0.029 Uiso 1 1 calc R . .
C2 C 0.2992(5) 0.3061(3) 0.7151(5) 0.0208(10) Uani 1 1 d . . .
H2A H 0.3716 0.3475 0.7336 0.025 Uiso 1 1 calc R . .
C3 C 0.2126(5) 0.2918(3) 0.8128(5) 0.0168(9) Uani 1 1 d . . .
C4 C 0.1101(5) 0.2293(3) 0.7813(5) 0.0219(10) Uani 1 1 d . . .
H4A H 0.0503 0.2176 0.8459 0.026 Uiso 1 1 calc R . .
C5 C 0.0948(5) 0.1848(3) 0.6587(5) 0.0255(11) Uani 1 1 d . . .
H5A H 0.0254 0.1418 0.6382 0.031 Uiso 1 1 calc R . .
C6 C 0.2251(6) 0.3427(3) 0.9448(5) 0.0295(12) Uani 1 1 d . . .
H6A H 0.1562 0.3227 0.9992 0.044 Uiso 1 1 calc R . .
H6B H 0.2042 0.4006 0.9184 0.044 Uiso 1 1 calc R . .
H6C H 0.3231 0.3382 1.0032 0.044 Uiso 1 1 calc R . .
C7 C 0.4083(5) 0.0988(3) 0.0275(5) 0.0180(9) Uani 1 1 d . . .
H7A H 0.4550 0.1238 0.1148 0.022 Uiso 1 1 calc R . .
C8 C 0.4723(5) 0.1042(3) -0.0873(5) 0.0179(9) Uani 1 1 d . . .
H8A H 0.5615 0.1322 -0.0784 0.022 Uiso 1 1 calc R . .
C9 C 0.4054(5) 0.0682(3) -0.2168(5) 0.0172(9) Uani 1 1 d . . .
C10 C 0.2758(5) 0.0282(3) -0.2224(5) 0.0164(9) Uani 1 1 d . . .
H10A H 0.2272 0.0029 -0.3086 0.020 Uiso 1 1 calc R . .
C11 C 0.2161(5) 0.0246(3) -0.1038(5) 0.0163(9) Uani 1 1 d . . .
H11A H 0.1269 -0.0031 -0.1103 0.020 Uiso 1 1 calc R . .
C12 C 0.4730(5) 0.0727(3) -0.3436(5) 0.0219(10) Uani 1 1 d . . .
H12A H 0.4112 0.0445 -0.4246 0.033 Uiso 1 1 calc R . .
H12B H 0.5676 0.0459 -0.3208 0.033 Uiso 1 1 calc R . .
H12C H 0.4844 0.1306 -0.3683 0.033 Uiso 1 1 calc R . .
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 N2 2.016(4) . ?
Pt1 Cl2 2.3005(12) . ?
Pt1 Cl1 2.3052(12) . ?
Pt1 Cl3 2.3036(11) . ?
N1 C1 1.329(6) . ?
N1 C5 1.338(6) . ?
N1 H1A 0.8800 . ?
N2 C7 1.352(6) . ?
N2 C11 1.353(6) . ?
C1 C2 1.374(7) . ?
C1 H1B 0.9500 . ?
C2 C3 1.401(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.392(7) . ?
C3 C6 1.498(6) . ?
C4 C5 1.363(7) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.378(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.397(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.385(6) . ?
C9 C12 1.502(6) . ?
C10 C11 1.384(6) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
