#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:37:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178525 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/29/4062976.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_4062976
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049801r
_journal_year                    2004
_chemical_formula_sum            'C19 H22 Cl2 N4 O15 Pt'
_chemical_formula_weight         812.40
_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                 90.890(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4998(6)
_cell_length_b                   9.3162(6)
_cell_length_c                   27.0169(16)
_cell_measurement_temperature    133(2)
_cell_volume                     2642.4(3)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    2.042
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4062976
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
Pt Pt 0.222184(9) 0.520920(11) 0.441745(4) 0.01411(4) Uani 1 1 d . . .
N11 N 0.1241(2) 0.4893(3) 0.53878(10) 0.0165(5) Uani 1 1 d U . .
N12 N 0.3146(2) 0.1632(3) 0.41834(9) 0.0195(5) Uani 1 1 d U . .
N21 N 0.1197(2) 0.4236(3) 0.33478(9) 0.0197(5) Uani 1 1 d U . .
N22 N 0.5285(2) 0.5158(3) 0.42309(10) 0.0201(5) Uani 1 1 d U . .
O10 O 0.1940(2) 0.7301(2) 0.41003(9) 0.0214(4) Uani 1 1 d D . .
H01 H 0.126(3) 0.728(6) 0.4048(18) 0.065(17) Uiso 1 1 d D . .
H02 H 0.220(3) 0.791(4) 0.4228(14) 0.032(12) Uiso 1 1 d D . .
O11 O 0.12755(18) 0.5860(2) 0.50471(7) 0.0166(4) Uani 1 1 d U . .
O12 O 0.0878(2) 0.5205(2) 0.57954(8) 0.0230(4) Uani 1 1 d U . .
O13 O 0.07455(18) 0.2437(2) 0.59949(7) 0.0205(4) Uani 1 1 d U . .
O14 O 0.1709(2) -0.0177(2) 0.57479(9) 0.0243(5) Uani 1 1 d U . .
O15 O 0.2828(2) -0.0508(2) 0.48047(8) 0.0247(5) Uani 1 1 d U . .
O16 O 0.42695(19) 0.1944(2) 0.41348(8) 0.0252(5) Uani 1 1 d U . .
O17 O 0.2487(2) 0.1030(3) 0.38708(9) 0.0328(5) Uani 1 1 d U . .
O21 O 0.0586(2) 0.5348(3) 0.33238(11) 0.0331(6) Uani 1 1 d U . .
O22 O 0.0727(2) 0.3051(3) 0.33551(12) 0.0427(7) Uani 1 1 d U . .
O23 O 0.2478(2) 0.3913(3) 0.25099(8) 0.0277(5) Uani 1 1 d U . .
O24 O 0.5201(2) 0.4148(3) 0.24791(8) 0.0268(5) Uani 1 1 d U . .
O25 O 0.6496(2) 0.4785(2) 0.33487(10) 0.0247(5) Uani 1 1 d U . .
O26 O 0.6180(2) 0.4369(3) 0.43430(9) 0.0273(5) Uani 1 1 d U . .
O27 O 0.4992(2) 0.6227(3) 0.44654(9) 0.0312(5) Uani 1 1 d U . .
C11 C 0.2201(2) 0.3370(3) 0.47761(10) 0.0150(5) Uani 1 1 d U . .
C12 C 0.1638(2) 0.3477(3) 0.52495(10) 0.0162(5) Uani 1 1 d U . .
C13 C 0.1433(2) 0.2320(3) 0.55715(10) 0.0180(5) Uani 1 1 d U . .
C14 C 0.1857(3) 0.0961(3) 0.54316(11) 0.0192(5) Uani 1 1 d U . .
C15 C 0.2426(3) 0.0795(3) 0.49740(11) 0.0191(5) Uani 1 1 d U . .
C16 C 0.2558(2) 0.1972(3) 0.46615(10) 0.0167(5) Uani 1 1 d U . .
C17 C 0.1513(3) 0.2477(4) 0.64464(11) 0.0270(6) Uani 1 1 d U . .
H17A H 0.2049 0.1617 0.6465 0.032 Uiso 1 1 calc R . .
H17B H 0.0953 0.2507 0.6733 0.032 Uiso 1 1 calc R . .
H17C H 0.2054 0.3334 0.6446 0.032 Uiso 1 1 calc R . .
C18 C 0.0533(3) -0.0941(4) 0.56728(14) 0.0317(7) Uani 1 1 d U . .
H18A H -0.0184 -0.0297 0.5736 0.038 Uiso 1 1 calc R . .
H18B H 0.0502 -0.1759 0.5901 0.038 Uiso 1 1 calc R . .
H18C H 0.0480 -0.1289 0.5331 0.038 Uiso 1 1 calc R . .
C19 C 0.3673(4) -0.1317(4) 0.51325(14) 0.0357(8) Uani 1 1 d U . .
H19A H 0.4050 -0.0670 0.5380 0.043 Uiso 1 1 calc R . .
H19B H 0.4352 -0.1757 0.4939 0.043 Uiso 1 1 calc R . .
H19C H 0.3188 -0.2070 0.5299 0.043 Uiso 1 1 calc R . .
C21 C 0.3193(3) 0.4720(3) 0.38156(11) 0.0155(5) Uani 1 1 d U . .
C22 C 0.2602(2) 0.4360(3) 0.33680(10) 0.0174(5) Uani 1 1 d U . .
C23 C 0.3214(3) 0.4135(3) 0.29220(10) 0.0192(5) Uani 1 1 d U . .
C24 C 0.4542(3) 0.4267(3) 0.29123(11) 0.0207(5) Uani 1 1 d U . .
C25 C 0.5211(3) 0.4573(3) 0.33525(12) 0.0202(6) Uani 1 1 d U . .
C26 C 0.4526(3) 0.4803(3) 0.37869(12) 0.0175(5) Uani 1 1 d U . .
C27 C 0.2766(4) 0.2683(5) 0.22180(15) 0.0441(10) Uani 1 1 d U . .
H27A H 0.3560 0.2848 0.2041 0.053 Uiso 1 1 calc R . .
H27B H 0.2071 0.2513 0.1979 0.053 Uiso 1 1 calc R . .
H27C H 0.2863 0.1844 0.2434 0.053 Uiso 1 1 calc R . .
C28 C 0.5204(5) 0.5458(5) 0.22028(17) 0.0509(12) Uani 1 1 d U . .
H28A H 0.4325 0.5752 0.2131 0.061 Uiso 1 1 calc R . .
H28B H 0.5654 0.5311 0.1892 0.061 Uiso 1 1 calc R . .
H28C H 0.5636 0.6207 0.2397 0.061 Uiso 1 1 calc R . .
C29 C 0.7230(3) 0.3481(4) 0.32965(14) 0.0314(7) Uani 1 1 d U . .
H29A H 0.7118 0.2875 0.3589 0.038 Uiso 1 1 calc R . .
H29B H 0.8134 0.3723 0.3264 0.038 Uiso 1 1 calc R . .
H29C H 0.6938 0.2961 0.3001 0.038 Uiso 1 1 calc R . .
C99 C 0.5009(4) 0.0017(4) 0.32054(19) 0.0443(10) Uani 1 1 d . . .
H99A H 0.4156 0.0038 0.3044 0.053 Uiso 1 1 calc R . .
H99B H 0.5160 0.0965 0.3361 0.053 Uiso 1 1 calc R . .
Cl1 Cl 0.50305(9) -0.13325(11) 0.36732(4) 0.0442(2) Uani 1 1 d . . .
Cl2 Cl 0.61502(15) -0.02797(16) 0.27608(5) 0.0673(4) Uani 1 1 d . . .
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
Pt C11 1.969(3) . ?
Pt C21 1.986(3) . ?
Pt O11 2.0737(19) . ?
Pt O10 2.147(2) . ?
N11 O12 1.206(3) . ?
N11 O11 1.288(3) . ?
N11 C12 1.435(4) . ?
N12 O17 1.220(3) . ?
N12 O16 1.224(3) . ?
N12 C16 1.475(4) . ?
N21 O22 1.210(4) . ?
N21 O21 1.220(3) . ?
N21 C22 1.480(3) . ?
N22 O27 1.223(3) . ?
N22 O26 1.227(3) . ?
N22 C26 1.468(4) . ?
O13 C13 1.367(3) . ?
O13 C17 1.452(3) . ?
O14 C14 1.372(3) . ?
O14 C18 1.437(4) . ?
O15 C15 1.367(3) . ?
O15 C19 1.454(4) . ?
O23 C23 1.361(3) . ?
O23 C27 1.425(4) . ?
O24 C24 1.374(3) . ?
O24 C28 1.431(5) . ?
O25 C25 1.363(3) . ?
O25 C29 1.447(4) . ?
C11 C16 1.391(4) . ?
C11 C12 1.421(4) . ?
C12 C13 1.404(4) . ?
C13 C14 1.396(4) . ?
C14 C15 1.390(4) . ?
C15 C16 1.392(4) . ?
C21 C22 1.392(4) . ?
C21 C26 1.405(4) . ?
C22 C23 1.390(4) . ?
C23 C24 1.400(4) . ?
C24 C25 1.401(4) . ?
C25 C26 1.403(4) . ?
C99 Cl2 1.732(5) . ?
C99 Cl1 1.782(5) . ?
