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#$Date: 2022-09-28 16:56:03 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/06/2000672.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000672
loop_
_publ_author_name
'Bailey, J. A.'
'Gray, H. B.'
_publ_section_title
;
 A μ-pyrazolyl terpyridineplatinum(II) dimer
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1420
_journal_page_last               1422
_journal_paper_doi               10.1107/S010827019200074X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C33 H25 N8 Pt2,C2 H3 N1,3(Cl1 O4)'
_chemical_formula_sum            'C35 H28 Cl3 N9 O12 Pt2'
_chemical_formula_weight         1263.18
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.172(2)
_cell_length_b                   17.950(3)
_cell_length_c                   12.086(4)
_cell_volume                     3942.3(15)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    7.441
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_F_000             2416
_cod_data_source_file            hh0585.cif
_cod_data_source_block           hh0585a
_cod_database_code               2000672
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z+1/2
4 -x,y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 -x+1/2,y+1/2,z+1/2
8 x,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pt .07690(10) .15440(10) .0773(2) .04360(10)
N1 .1651(3) .2128(3) .1306(4) .0519(14)
N2 .0221(3) .1425(3) .2227(5) .0531(16)
N3 -.0097(3) .1032(3) .0230(5) .0482(15)
N4 .1067(3) .1445(3) -.0829(5) .0550(16)
C1 .2318(4) .1911(4) .1652(7) .074(3)
C2 .2745(5) .2500 .1840(10) .068(3)
C3 .0443(4) .1620(5) .3238(6) .062(2)
C4 .0010(5) .1515(5) .4129(7) .078(3)
C5 -.0681(5) .1190(5) .4040(7) .076(3)
C6 -.0899(4) .0966(5) .3011(7) .067(2)
C7 -.0447(4) .1081(4) .2096(6) .0519(19)
C8 -.0630(3) .0874(4) .0965(6) .050(2)
C9 -.1271(4) .0542(4) .0570(8) .065(2)
C10 -.1347(4) .0426(5) -.0521(8) .071(2)
C11 -.0797(5) .0604(5) -.1273(7) .075(3)
C12 -.0153(4) .0920(4) -.0872(6) .052(2)
C13 .0511(5) .1127(4) -.1465(7) .060(2)
C14 .0631(5) .0993(5) -.2565(8) .080(3)
C15 .1319(7) .1148(6) -.3024(8) .090(3)
C16 .1856(5) .1429(5) -.2375(9) .088(3)
C17 .1725(4) .1580(4) -.1281(7) .067(2)
Cl1 .17760(10) .01690(10) .3969(2) .0637(5)
O1 .1012(3) .0012(3) .3858(5) .0844(17)
O2 .1883(3) .0920(3) .4340(5) .0933(19)
O3 .2096(3) -.0323(4) .4753(5) .102(2)
O4 .2142(3) .0103(4) .2928(5) .0985(19)
Cl2 .3943(2) .2500 .8099(3) .0971(12)
O5 .4294(11) .2500 .6855(18) ?
O6 .4620(10) .2500 .8521(14) ?
O7 .3500(12) .2097(12) .7490(17) ?
O8 .3366(14) .2500 .9120(19) ?
O9 .3944(9) .1774(11) .8288(14) ?
N5 .3957(8) .2500 .4114(13) .124(5)
C18 .2712(9) .2500 .5083(12) .104(5)
C19 .3412(9) .2500 .4573(12) .084(4)
H1 .2469 .1408 .1746 ?
H2 .3248 .2500 .2062 ?
H3 .0937 .1847 .3314 ?
H4 .0147 .1644 .4882 ?
H5 -.0995 .1125 .4663 ?
H6 -.1364 .0731 .2917 ?
H9 -.1650 .0399 .1069 ?
H10 -.1793 .0215 -.0789 ?
H11 -.0860 .0514 -.2042 ?
H14 .0247 .0801 -.3016 ?
H15 .1407 .1054 -.3785 ?
H16 .2326 .1528 -.2686 ?
H17 .2113 .1779 -.0836 ?
H18 .2767 .2500 .5868 ?
H19 .2445 .2932 .4867 ?
H21 .2338 .2500 .4533 ?
H22 .2660 .2932 .5534 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt N1 2.020(5)
Pt N2 2.031(6)
Pt N3 1.938(5)
Pt N4 2.018(6)
N1 C1 1.340(9)
N1 N1 1.335(7)
N2 C3 1.334(10)
N2 C7 1.370(9)
N3 C8 1.345(9)
N3 C12 1.350(9)
N4 C13 1.391(10)
N4 C17 1.337(10)
C1 C2 1.331(13)
C3 C4 1.347(12)
C4 C5 1.388(13)
C5 C6 1.366(12)
C6 C7 1.393(11)
C7 C8 1.456(10)
C8 C9 1.392(11)
C9 C10 1.342(12)
C10 C11 1.389(12)
C11 C12 1.388(11)
C12 C13 1.451(11)
C13 C14 1.370(12)
C14 C15 1.395(14)
C15 C16 1.349(14)
C16 C17 1.371(13)
Cl1 O1 1.424(6)
Cl1 O2 1.435(6)
Cl1 O3 1.419(6)
Cl1 O4 1.428(6)
Cl2 O5 1.63(2)
Cl2 O6 1.332(18)
Cl2 O7 1.31(2)
Cl2 O8 1.62(3)
Cl2 O9 1.323(18)
N5 C19 1.14(2)
C18 C19 1.41(2)
