#------------------------------------------------------------------------------
#$Date: 2018-08-29 02:27:03 +0300 (Wed, 29 Aug 2018) $
#$Revision: 210206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/03/4300324.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_4300324
loop_
_publ_author_name
'Wadas, Thaddeus J.'
'Chakraborty, Soma'
'Lachicotte, Rene J.'
'Wang, Quan-Ming'
'Eisenberg, Richard'
_publ_section_title
;
 Facile Synthesis, Structure, and Luminescence Properties of
 Pt(diimine)bis(arylacetylide) Chromophore--Donor Dyads
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2628
_journal_page_last               2638
_journal_paper_doi               10.1021/ic048886l
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C56 H40 N4 O2 Pt'
_chemical_formula_weight         996.01
_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                90.00
_cell_angle_beta                 108.6090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.4441(10)
_cell_length_b                   16.3369(9)
_cell_length_c                   15.2547(8)
_cell_measurement_temperature    293(2)
_cell_volume                     4592.4(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.441
_cod_duplicate_entry             4300976
_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               4300324
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt -0.379221(4) 0.503174(4) 0.469605(5) 0.02901(3) Uani 1 1 d . . .
O1 O 0.23284(10) -0.11726(11) 0.71985(15) 0.0672(6) Uani 1 1 d . . .
O2 O -1.04223(10) 0.07398(12) -0.12932(14) 0.0680(6) Uani 1 1 d . . .
N1 N -0.32097(9) 0.60520(10) 0.53085(12) 0.0296(4) Uani 1 1 d . . .
N2 N -0.45996(9) 0.59099(10) 0.43558(12) 0.0304(4) Uani 1 1 d . . .
N3 N 0.00296(10) 0.10403(12) 0.60770(15) 0.0449(5) Uani 1 1 d . . .
N4 N -0.79359(11) 0.21832(13) 0.11044(14) 0.0463(5) Uani 1 1 d . . .
C1 C -0.25063(11) 0.60951(13) 0.58187(15) 0.0334(5) Uani 1 1 d . . .
H1A H -0.2241 0.5613 0.5981 0.040 Uiso 1 1 calc R . .
C2 C -0.21633(11) 0.68375(13) 0.61109(14) 0.0336(5) Uani 1 1 d . . .
H2A H -0.1677 0.6840 0.6472 0.040 Uiso 1 1 calc R . .
C3 C -0.25279(11) 0.75741(12) 0.58771(14) 0.0307(4) Uani 1 1 d . . .
C4 C -0.32884(11) 0.75354(12) 0.53998(14) 0.0303(4) Uani 1 1 d . . .
C5 C -0.37624(12) 0.82304(13) 0.51973(15) 0.0363(5) Uani 1 1 d . . .
H5A H -0.3572 0.8747 0.5388 0.044 Uiso 1 1 calc R . .
C6 C -0.44768(11) 0.81554(12) 0.47382(15) 0.0359(5) Uani 1 1 d . . .
H6A H -0.4767 0.8621 0.4625 0.043 Uiso 1 1 calc R . .
C7 C -0.48029(11) 0.73764(12) 0.44193(14) 0.0304(4) Uani 1 1 d . . .
C8 C -0.55524(11) 0.72603(13) 0.39343(14) 0.0315(4) Uani 1 1 d . . .
C9 C -0.57882(11) 0.64712(13) 0.37038(15) 0.0360(5) Uani 1 1 d . . .
H9A H -0.6278 0.6375 0.3403 0.043 Uiso 1 1 calc R . .
C10 C -0.53076(11) 0.58150(13) 0.39122(15) 0.0355(5) Uani 1 1 d . . .
H10A H -0.5486 0.5291 0.3736 0.043 Uiso 1 1 calc R . .
C11 C -0.43519(11) 0.66850(12) 0.46189(13) 0.0292(4) Uani 1 1 d . . .
C12 C -0.35967(11) 0.67612(12) 0.51235(14) 0.0291(4) Uani 1 1 d . . .
C13 C -0.21242(11) 0.83555(12) 0.60921(15) 0.0325(4) Uani 1 1 d . . .
C14 C -0.21672(12) 0.89181(13) 0.53924(16) 0.0389(5) Uani 1 1 d . . .
H14A H -0.2480 0.8822 0.4798 0.047 Uiso 1 1 calc R . .
C15 C -0.17458(13) 0.96213(15) 0.55761(18) 0.0459(6) Uani 1 1 d . . .
H15A H -0.1769 0.9989 0.5102 0.055 Uiso 1 1 calc R . .
C16 C -0.12931(13) 0.97773(14) 0.6458(2) 0.0466(6) Uani 1 1 d . . .
H16A H -0.1016 1.0253 0.6581 0.056 Uiso 1 1 calc R . .
C17 C -0.12513(12) 0.92297(14) 0.71582(17) 0.0439(6) Uani 1 1 d . . .
H17A H -0.0948 0.9339 0.7755 0.053 Uiso 1 1 calc R . .
C18 C -0.16585(11) 0.85164(13) 0.69798(15) 0.0367(5) Uani 1 1 d . . .
H18A H -0.1621 0.8144 0.7454 0.044 Uiso 1 1 calc R . .
C19 C -0.60613(11) 0.79691(12) 0.36810(15) 0.0324(4) Uani 1 1 d . . .
C20 C -0.65302(17) 0.81275(19) 0.4165(2) 0.0697(9) Uani 1 1 d . . .
H20A H -0.6529 0.7795 0.4661 0.084 Uiso 1 1 calc R . .
C21 C -0.70076(18) 0.8782(2) 0.3918(2) 0.0787(10) Uani 1 1 d . . .
H21A H -0.7329 0.8881 0.4245 0.094 Uiso 1 1 calc R . .
C22 C -0.70115(13) 0.92883(15) 0.31954(19) 0.0495(6) Uani 1 1 d . . .
H22A H -0.7315 0.9743 0.3050 0.059 Uiso 1 1 calc R . .
C23 C -0.65646(16) 0.91106(18) 0.2702(2) 0.0670(9) Uani 1 1 d . . .
H23A H -0.6576 0.9430 0.2192 0.080 Uiso 1 1 calc R . .
C24 C -0.60900(15) 0.84577(17) 0.2948(2) 0.0625(8) Uani 1 1 d . . .
H24A H -0.5782 0.8349 0.2604 0.075 Uiso 1 1 calc R . .
C25 C -0.29607(12) 0.42972(13) 0.50547(16) 0.0358(5) Uani 1 1 d . . .
C26 C -0.24196(12) 0.38808(13) 0.53005(16) 0.0386(5) Uani 1 1 d . . .
C27 C -0.17902(12) 0.33578(13) 0.55796(16) 0.0382(5) Uani 1 1 d . . .
C28 C -0.11328(13) 0.36127(14) 0.61950(18) 0.0497(6) Uani 1 1 d . . .
H28A H -0.1089 0.4141 0.6434 0.060 Uiso 1 1 calc R . .
C29 C -0.05432(13) 0.30940(15) 0.64581(19) 0.0513(6) Uani 1 1 d . . .
H29A H -0.0108 0.3279 0.6872 0.062 Uiso 1 1 calc R . .
C30 C -0.05851(12) 0.23004(13) 0.61174(17) 0.0401(5) Uani 1 1 d . . .
C31 C -0.12392(12) 0.20444(14) 0.54976(17) 0.0439(6) Uani 1 1 d . . .
H31A H -0.1278 0.1519 0.5252 0.053 Uiso 1 1 calc R . .
C32 C -0.18335(12) 0.25577(14) 0.52396(17) 0.0434(6) Uani 1 1 d . . .
H32A H -0.2270 0.2369 0.4833 0.052 Uiso 1 1 calc R . .
C33 C 0.00476(12) 0.17505(14) 0.64042(17) 0.0443(6) Uani 1 1 d . . .
H33A H 0.0473 0.1933 0.6840 0.053 Uiso 1 1 calc R . .
C34 C 0.06354(12) 0.05052(14) 0.63622(17) 0.0419(5) Uani 1 1 d . . .
C35 C 0.13580(13) 0.07498(15) 0.67346(18) 0.0467(6) Uani 1 1 d . . .
H35A H 0.1474 0.1304 0.6801 0.056 Uiso 1 1 calc R . .
C36 C 0.18994(14) 0.01706(16) 0.7003(2) 0.0524(7) Uani 1 1 d . . .
H36A H 0.2378 0.0341 0.7256 0.063 Uiso 1 1 calc R . .
C37 C 0.17508(13) -0.06528(15) 0.69079(18) 0.0474(6) Uani 1 1 d . . .
C38 C 0.10393(15) -0.09048(16) 0.6507(2) 0.0555(7) Uani 1 1 d . . .
H38A H 0.0930 -0.1459 0.6426 0.067 Uiso 1 1 calc R . .
C39 C 0.04907(14) -0.03257(16) 0.62278(19) 0.0524(7) Uani 1 1 d . . .
H39A H 0.0015 -0.0498 0.5944 0.063 Uiso 1 1 calc R . .
C40 C 0.21849(16) -0.20251(17) 0.7211(2) 0.0700(9) Uani 1 1 d . . .
H40A H 0.2635 -0.2319 0.7433 0.105 Uiso 1 1 calc R . .
H40B H 0.1921 -0.2205 0.6597 0.105 Uiso 1 1 calc R . .
H40C H 0.1902 -0.2127 0.7613 0.105 Uiso 1 1 calc R . .
C41 C -0.44333(12) 0.41535(12) 0.40613(15) 0.0334(5) Uani 1 1 d . . .
C42 C -0.48889(12) 0.36542(13) 0.36584(15) 0.0357(5) Uani 1 1 d . . .
C43 C -0.54886(12) 0.31640(13) 0.31299(14) 0.0339(5) Uani 1 1 d . . .
C44 C -0.54274(12) 0.23390(13) 0.29351(16) 0.0396(5) Uani 1 1 d . . .
H44A H -0.4980 0.2079 0.3167 0.047 Uiso 1 1 calc R . .
C45 C -0.60248(13) 0.18993(14) 0.24001(16) 0.0424(5) Uani 1 1 d . . .
H45A H -0.5973 0.1349 0.2279 0.051 Uiso 1 1 calc R . .
C46 C -0.66984(12) 0.22697(14) 0.20436(15) 0.0382(5) Uani 1 1 d . . .
C47 C -0.67652(13) 0.30937(15) 0.22452(16) 0.0448(6) Uani 1 1 d . . .
H47A H -0.7214 0.3350 0.2016 0.054 Uiso 1 1 calc R . .
C48 C -0.61792(13) 0.35303(14) 0.27751(17) 0.0449(6) Uani 1 1 d . . .
H48A H -0.6237 0.4078 0.2903 0.054 Uiso 1 1 calc R . .
C49 C -0.73298(13) 0.18201(15) 0.14513(16) 0.0431(5) Uani 1 1 d . . .
H49A H -0.7287 0.1268 0.1329 0.052 Uiso 1 1 calc R . .
C50 C -0.85541(13) 0.17803(16) 0.05118(17) 0.0450(6) Uani 1 1 d . . .
C51 C -0.86427(14) 0.09317(16) 0.04070(18) 0.0504(6) Uani 1 1 d . . .
H51A H -0.8276 0.0584 0.0748 0.060 Uiso 1 1 calc R . .
C52 C -0.92710(14) 0.06060(16) -0.01999(19) 0.0539(7) Uani 1 1 d . . .
H52A H -0.9328 0.0042 -0.0264 0.065 Uiso 1 1 calc R . .
C53 C -0.98183(13) 0.11247(16) -0.07145(19) 0.0523(7) Uani 1 1 d . . .
C54 C -0.97405(13) 0.19695(17) -0.06216(19) 0.0545(7) Uani 1 1 d . . .
H54A H -1.0106 0.2316 -0.0968 0.065 Uiso 1 1 calc R . .
C55 C -0.91137(14) 0.22858(16) -0.00096(18) 0.0508(6) Uani 1 1 d . . .
H55A H -0.9062 0.2850 0.0058 0.061 Uiso 1 1 calc R . .
C56 C -1.10555(15) 0.1237(2) -0.1668(2) 0.0779(10) Uani 1 1 d . . .
H56A H -1.1456 0.0899 -0.2006 0.117 Uiso 1 1 calc R . .
H56B H -1.0964 0.1640 -0.2075 0.117 Uiso 1 1 calc R . .
H56C H -1.1171 0.1507 -0.1173 0.117 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 C41 1.944(2) . ?
Pt1 C25 1.946(2) . ?
Pt1 N1 2.0636(16) . ?
Pt1 N2 2.0669(17) . ?
O1 C37 1.364(3) . ?
O1 C40 1.422(3) . ?
O2 C53 1.376(3) . ?
O2 C56 1.433(3) . ?
N1 C1 1.342(3) . ?
N1 C12 1.361(2) . ?
N2 C10 1.335(3) . ?
N2 C11 1.369(2) . ?
N3 C33 1.259(3) . ?
N3 C34 1.419(3) . ?
N4 C49 1.274(3) . ?
N4 C50 1.415(3) . ?
C1 C2 1.387(3) . ?
C2 C3 1.384(3) . ?
C3 C4 1.426(3) . ?
C3 C13 1.480(3) . ?
C4 C12 1.405(3) . ?
C4 C5 1.433(3) . ?
C5 C6 1.347(3) . ?
C6 C7 1.436(3) . ?
C7 C11 1.403(3) . ?
C7 C8 1.421(3) . ?
C8 C9 1.376(3) . ?
C8 C19 1.492(3) . ?
C9 C10 1.391(3) . ?
C11 C12 1.429(3) . ?
C13 C14 1.391(3) . ?
C13 C18 1.393(3) . ?
C14 C15 1.387(3) . ?
C15 C16 1.376(4) . ?
C16 C17 1.375(4) . ?
C17 C18 1.386(3) . ?
C19 C24 1.360(3) . ?
C19 C20 1.369(3) . ?
C20 C21 1.388(4) . ?
C21 C22 1.376(4) . ?
C22 C23 1.351(4) . ?
C23 C24 1.382(3) . ?
C25 C26 1.208(3) . ?
C26 C27 1.441(3) . ?
C27 C28 1.387(3) . ?
C27 C32 1.399(3) . ?
C28 C29 1.378(3) . ?
C29 C30 1.390(3) . ?
C30 C31 1.385(3) . ?
C30 C33 1.472(3) . ?
C31 C32 1.380(3) . ?
C34 C39 1.388(4) . ?
C34 C35 1.395(3) . ?
C35 C36 1.377(3) . ?
C36 C37 1.374(3) . ?
C37 C38 1.385(4) . ?
C38 C39 1.387(3) . ?
C41 C42 1.217(3) . ?
C42 C43 1.432(3) . ?
C43 C44 1.393(3) . ?
C43 C48 1.411(3) . ?
C44 C45 1.388(3) . ?
C45 C46 1.387(3) . ?
C46 C47 1.396(3) . ?
C46 C49 1.468(3) . ?
C47 C48 1.368(3) . ?
C50 C55 1.395(3) . ?
C50 C51 1.400(3) . ?
C51 C52 1.382(3) . ?
C52 C53 1.391(4) . ?
C53 C54 1.391(4) . ?
C54 C55 1.378(3) . ?
