#------------------------------------------------------------------------------
#$Date: 2018-08-29 02:27:03 +0300 (Wed, 29 Aug 2018) $
#$Revision: 210206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/03/4300323.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_4300323
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            'C58 H46 N6 Pt'
_chemical_formula_weight         1022.10
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.356(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.1689(18)
_cell_length_b                   15.5466(8)
_cell_length_c                   9.7179(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4556.6(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.490
_cod_duplicate_entry             4300975
_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      'C 2/c'
_cod_database_code               4300323
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.5000 0.517781(7) 0.7500 0.03329(5) Uani 1 2 d S . .
N1 N 0.47091(6) 0.41586(12) 0.64648(18) 0.0344(3) Uani 1 1 d . . .
N2 N 0.69697(7) 0.84130(15) 1.3493(2) 0.0529(5) Uani 1 1 d . . .
N3 N 0.80273(12) 1.0828(3) 1.6471(4) 0.1019(12) Uani 1 1 d . . .
C1 C 0.44246(7) 0.41822(15) 0.5386(2) 0.0387(4) Uani 1 1 d . . .
H1A H 0.4322 0.4712 0.5071 0.046 Uiso 1 1 calc R . .
C2 C 0.42772(8) 0.34346(15) 0.4721(2) 0.0415(5) Uani 1 1 d . . .
H2A H 0.4080 0.3479 0.3975 0.050 Uiso 1 1 calc R . .
C3 C 0.44175(7) 0.26364(15) 0.5145(2) 0.0379(4) Uani 1 1 d . . .
C4 C 0.47111(7) 0.25944(14) 0.6321(2) 0.0378(4) Uani 1 1 d . . .
C5 C 0.48481(7) 0.33673(14) 0.6916(2) 0.0343(4) Uani 1 1 d . . .
C6 C 0.48635(9) 0.18098(15) 0.6936(2) 0.0475(5) Uani 1 1 d . . .
H6A H 0.4773 0.1288 0.6555 0.057 Uiso 1 1 calc R . .
C7 C 0.42683(8) 0.18498(15) 0.4405(2) 0.0422(5) Uani 1 1 d . . .
C8 C 0.45679(9) 0.12777(18) 0.3866(3) 0.0572(7) Uani 1 1 d . . .
H8A H 0.4870 0.1374 0.3992 0.069 Uiso 1 1 calc R . .
C9 C 0.44216(11) 0.0558(2) 0.3134(3) 0.0653(7) Uani 1 1 d . . .
H9A H 0.4626 0.0181 0.2762 0.078 Uiso 1 1 calc R . .
C10 C 0.39749(12) 0.0405(2) 0.2963(3) 0.0634(8) Uani 1 1 d . . .
H10A H 0.3877 -0.0080 0.2484 0.076 Uiso 1 1 calc R . .
C13 C 0.53362(8) 0.60421(14) 0.8539(2) 0.0384(4) Uani 1 1 d . . .
C11 C 0.36739(10) 0.0964(2) 0.3498(3) 0.0639(8) Uani 1 1 d . . .
H11A H 0.3372 0.0857 0.3380 0.077 Uiso 1 1 calc R . .
C12 C 0.38162(9) 0.16936(19) 0.4217(3) 0.0530(6) Uani 1 1 d . . .
H12A H 0.3610 0.2074 0.4570 0.064 Uiso 1 1 calc R . .
C14 C 0.55736(8) 0.65046(15) 0.9228(2) 0.0406(5) Uani 1 1 d . . .
C15 C 0.58745(7) 0.70315(15) 1.0042(2) 0.0386(4) Uani 1 1 d . . .
C16 C 0.59756(8) 0.78678(16) 0.9639(2) 0.0449(5) Uani 1 1 d . . .
H16A H 0.5841 0.8096 0.8850 0.054 Uiso 1 1 calc R . .
C17 C 0.62734(9) 0.83611(16) 1.0395(3) 0.0481(5) Uani 1 1 d . . .
H17A H 0.6339 0.8914 1.0097 0.058 Uiso 1 1 calc R . .
C18 C 0.64777(8) 0.80489(17) 1.1597(2) 0.0441(5) Uani 1 1 d . . .
C19 C 0.63719(8) 0.72193(17) 1.2022(2) 0.0481(5) Uani 1 1 d . . .
H19A H 0.6499 0.7002 1.2830 0.058 Uiso 1 1 calc R . .
C20 C 0.60802(8) 0.67153(16) 1.1256(2) 0.0460(5) Uani 1 1 d . . .
H20A H 0.6019 0.6159 1.1547 0.055 Uiso 1 1 calc R . .
C21 C 0.67887(8) 0.86111(18) 1.2364(2) 0.0479(5) Uani 1 1 d . . .
H21A H 0.6855 0.9145 1.1988 0.057 Uiso 1 1 calc R . .
C22 C 0.72370(9) 0.9052(2) 1.4206(3) 0.0542(6) Uani 1 1 d . . .
C23 C 0.71995(12) 0.9943(2) 1.4015(4) 0.0641(8) Uani 1 1 d . . .
H23A H 0.6992 1.0147 1.3370 0.077 Uiso 1 1 calc R . .
C24 C 0.74544(11) 1.0527(2) 1.4736(3) 0.0655(7) Uani 1 1 d . . .
H24A H 0.7419 1.1112 1.4569 0.079 Uiso 1 1 calc R . .
C25 C 0.77685(12) 1.0245(2) 1.5725(4) 0.0665(9) Uani 1 1 d . . .
C26 C 0.77924(12) 0.9349(3) 1.5961(4) 0.0773(10) Uani 1 1 d . . .
H26A H 0.7988 0.9141 1.6636 0.093 Uiso 1 1 calc R . .
C27 C 0.75360(12) 0.8783(2) 1.5224(3) 0.0706(8) Uani 1 1 d . . .
H27A H 0.7562 0.8198 1.5410 0.085 Uiso 1 1 calc R . .
C28 C 0.79701(14) 1.1744(3) 1.6293(4) 0.0945(13) Uani 1 1 d . . .
H28A H 0.7755 1.1850 1.5568 0.142 Uiso 1 1 calc R . .
H28B H 0.8248 1.1999 1.6059 0.142 Uiso 1 1 calc R . .
H28C H 0.7869 1.1992 1.7135 0.142 Uiso 1 1 calc R . .
C29 C 0.83730(16) 1.0519(4) 1.7373(5) 0.1228(19) Uani 1 1 d . . .
H29A H 0.8456 0.9948 1.7101 0.184 Uiso 1 1 calc R . .
H29B H 0.8270 1.0507 1.8300 0.184 Uiso 1 1 calc R . .
H29C H 0.8625 1.0893 1.7323 0.184 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 C13 1.951(2) . ?
Pt1 C13 1.951(2) 2_656 ?
Pt1 N1 2.0618(18) . ?
Pt1 N1 2.0618(18) 2_656 ?
N1 C1 1.339(3) . ?
N1 C5 1.368(3) . ?
N2 C21 1.252(3) . ?
N2 C22 1.447(3) . ?
N3 C25 1.389(4) . ?
N3 C29 1.430(6) . ?
N3 C28 1.445(6) . ?
C1 C2 1.398(3) . ?
C2 C3 1.371(3) . ?
C3 C4 1.430(3) . ?
C3 C7 1.484(3) . ?
C4 C5 1.392(3) . ?
C4 C6 1.430(3) . ?
C5 C5 1.443(4) 2_656 ?
C6 C6 1.355(5) 2_656 ?
C7 C8 1.380(4) . ?
C7 C12 1.393(3) . ?
C8 C9 1.392(4) . ?
C9 C10 1.375(5) . ?
C10 C11 1.368(5) . ?
C011 C14 1.206(3) . ?
C11 C12 1.394(4) . ?
C14 C15 1.445(3) . ?
C15 C16 1.394(3) . ?
C15 C20 1.408(3) . ?
C16 C17 1.380(3) . ?
C17 C18 1.395(3) . ?
C18 C19 1.394(4) . ?
C18 C21 1.472(3) . ?
C19 C20 1.382(3) . ?
C22 C27 1.388(4) . ?
C22 C23 1.401(4) . ?
C23 C24 1.371(5) . ?
C24 C25 1.404(5) . ?
C25 C26 1.412(6) . ?
C26 C27 1.363(5) . ?
