#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:05:40 +0100 (vie 25 de mar de 2016) $
#$Revision: 179951 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/46/7024636.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_7024636
loop_
_publ_author_name
'Adams, Christopher J.'
'Haddow, Mairi F.'
'Hughes, Robert J. I.'
'Kurawa, Mukhtar A.'
'Orpen, A. Guy'
_publ_section_title
;
 Coordination chemistry of platinum and palladium in the solid-state:
 synthesis of imidazole and pyrazole complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3714
_journal_page_last               3724
_journal_paper_doi               10.1039/b919665j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         '2(C3 H5 N2), Pt Cl4'
_chemical_formula_sum            'C6 H10 Cl4 N4 Pt'
_chemical_name_systematic        ' ?'
_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                66.635(3)
_cell_angle_beta                 127.557(3)
_cell_angle_gamma                105.595(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5229(2)
_cell_length_b                   7.0222(3)
_cell_length_c                   7.3333(3)
_cell_measurement_temperature    293
_cell_volume                     319.18(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.019691
_pd_meas_2theta_range_max        40.01000
_pd_meas_2theta_range_min        5.09800
_pd_meas_number_of_points        1775
_pd_proc_2theta_range_inc        0.019691
_pd_proc_2theta_range_max        40.0100
_pd_proc_2theta_range_min        5.0980
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        19.6585
_pd_proc_ls_prof_wR_expected     7.5956
_pd_proc_ls_prof_wR_factor       24.0424
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     20
_refine_ls_number_reflns         130
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            19.0857
_cod_data_source_file            b919665j.txt
_cod_data_source_block           10
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7024636
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       33.8945
_pd_proc_ls_prof_cwr_factor      34.4380
_pd_proc_ls_prof_cwr_expected    10.8798
_pd_proc_ls_prof_chi2            10.0192
_pd_proc_ls_prof_echi2           10.2303
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Pt1 0.50000 0.50000 0.50000 0.00024 1.00000 Uiso Pt
Cl1 0.704(4) 0.663(5) 0.769(5) 0.00032 1.00000 Uiso Cl
Cl2 0.421(4) 0.831(5) 0.221(5) 0.00032 1.00000 Uiso Cl
C4 -0.24335 0.19971 -0.55409 0.00048 1.00000 Uiso C
H4A -0.37754 0.17487 -0.60852 0.00080 1.00000 Uiso H
C5 -0.09586 0.22819 -0.34067 0.00048 1.00000 Uiso C
H5A -0.10831 0.22541 -0.22027 0.00080 1.00000 Uiso H
C6 0.07389 0.26165 -0.33599 0.00048 1.00000 Uiso C
H6A 0.20034 0.28677 -0.21107 0.00080 1.00000 Uiso H
N3 0.02766 0.25217 -0.53967 0.00048 1.00000 Uiso N
H3A 0.11035 0.26875 -0.58040 0.00080 1.00000 Uiso H
N4 -0.16454 0.21330 -0.67179 0.00048 1.00000 Uiso N
H4B -0.22849 0.19913 -0.81257 0.00080 1.00000 Uiso H
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
pt 27.00590 1.51293 17.76390 8.81174 15.71310 0.42459 5.78370 38.61030 11.68830
-5.23300 6.92500
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
cl 11.46040 0.01040 7.19640 1.16620 6.25560 18.51940 1.64550 47.77840 -9.55740
0.34800 0.70200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.02900 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
