#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:26:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178510 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/13/4061359.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_4061359
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C44 H40 Cl4 N6 Pt'
_chemical_formula_weight         989.71
_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                 96.257(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.927(9)
_cell_length_b                   8.539(9)
_cell_length_c                   22.646(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2100(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.565
_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/n'
_cod_database_code               4061359
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
Pt1 Pt 0.5000 0.0000 0.5000 0.03758(15) Uani 1 2 d S . .
N1 N 0.3381(6) 0.2689(7) 0.5320(3) 0.0442(16) Uani 1 1 d . . .
N2 N 0.4194(6) 0.3199(6) 0.4524(3) 0.0403(15) Uani 1 1 d . . .
C1 C 0.4113(7) 0.2099(8) 0.4945(3) 0.0362(18) Uani 1 1 d . . .
C2 C 0.3491(8) 0.4507(9) 0.4627(4) 0.058(2) Uani 1 1 d . . .
H2A H 0.3386 0.5416 0.4401 0.069 Uiso 1 1 calc R . .
C3 C 0.2992(7) 0.4153(9) 0.5136(4) 0.054(2) Uani 1 1 d . . .
H3A H 0.2473 0.4797 0.5327 0.065 Uiso 1 1 calc R . .
C4 C 0.2982(8) 0.1826(8) 0.5828(3) 0.048(2) Uani 1 1 d . . .
H4A H 0.3548 0.0968 0.5930 0.058 Uiso 1 1 calc R . .
H4B H 0.2173 0.1382 0.5715 0.058 Uiso 1 1 calc R . .
C5 C 0.2929(8) 0.2858(9) 0.6370(4) 0.046(2) Uani 1 1 d . . .
C6 C 0.1829(7) 0.3428(9) 0.6519(3) 0.0446(19) Uani 1 1 d . . .
C7 C 0.0652(9) 0.3103(10) 0.6188(4) 0.065(3) Uani 1 1 d . . .
H7A H 0.0620 0.2474 0.5852 0.078 Uiso 1 1 calc R . .
C8 C -0.0407(9) 0.3693(12) 0.6357(5) 0.076(3) Uani 1 1 d . . .
H8A H -0.1151 0.3449 0.6136 0.091 Uiso 1 1 calc R . .
C9 C -0.0410(11) 0.4655(12) 0.6852(6) 0.087(4) Uani 1 1 d . . .
H9A H -0.1148 0.5057 0.6955 0.105 Uiso 1 1 calc R . .
C10 C 0.0654(9) 0.5005(12) 0.7182(5) 0.072(3) Uani 1 1 d . . .
H10A H 0.0643 0.5644 0.7514 0.087 Uiso 1 1 calc R . .
C11 C 0.1799(8) 0.4407(10) 0.7030(4) 0.050(2) Uani 1 1 d . . .
C12 C 0.2907(9) 0.4776(11) 0.7355(4) 0.064(2) Uani 1 1 d . . .
H12A H 0.2892 0.5440 0.7679 0.077 Uiso 1 1 calc R . .
C13 C 0.4012(9) 0.4227(11) 0.7228(4) 0.057(2) Uani 1 1 d . . .
C14 C 0.5143(11) 0.4603(13) 0.7572(5) 0.087(4) Uani 1 1 d . . .
H14A H 0.5142 0.5250 0.7903 0.105 Uiso 1 1 calc R . .
C15 C 0.6216(11) 0.4024(17) 0.7421(6) 0.097(4) Uani 1 1 d . . .
H15A H 0.6945 0.4266 0.7655 0.116 Uiso 1 1 calc R . .
C16 C 0.6259(10) 0.3057(14) 0.6916(6) 0.090(4) Uani 1 1 d . . .
H16A H 0.7012 0.2683 0.6821 0.108 Uiso 1 1 calc R . .
C17 C 0.5223(9) 0.2676(12) 0.6573(5) 0.069(3) Uani 1 1 d . . .
H17A H 0.5267 0.2038 0.6244 0.083 Uiso 1 1 calc R . .
C18 C 0.4048(8) 0.3236(9) 0.6707(4) 0.049(2) Uani 1 1 d . . .
C19 C 0.4858(9) 0.3052(9) 0.4008(4) 0.061(2) Uani 1 1 d . . .
H19A H 0.5612 0.2470 0.4115 0.073 Uiso 1 1 calc R . .
H19B H 0.5079 0.4085 0.3877 0.073 Uiso 1 1 calc R . .
C20 C 0.4099(13) 0.2225(14) 0.3506(4) 0.112(5) Uani 1 1 d . . .
H20A H 0.4563 0.2150 0.3171 0.168 Uiso 1 1 calc R . .
H20B H 0.3357 0.2805 0.3396 0.168 Uiso 1 1 calc R . .
H20C H 0.3894 0.1193 0.3632 0.168 Uiso 1 1 calc R . .
C21 C 0.3415(9) -0.1123(9) 0.4746(4) 0.051(2) Uani 1 1 d . . .
N3 N 0.2558(7) -0.1694(10) 0.4591(4) 0.076(2) Uani 1 1 d . . .
C22 C 0.0516(13) -0.2478(16) 0.5643(6) 0.129(5) Uani 1 1 d . . .
H22A H 0.0821 -0.2493 0.5256 0.154 Uiso 1 1 calc R . .
H22B H 0.0211 -0.3517 0.5718 0.154 Uiso 1 1 calc R . .
Cl1 Cl 0.1752(3) -0.2032(4) 0.61901(17) 0.1188(12) Uani 1 1 d . . .
Cl2 Cl -0.0654(3) -0.1197(5) 0.5626(2) 0.1370(14) 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
Pt1 C21 2.009(10) . ?
Pt1 C21 2.009(10) 3_656 ?
Pt1 C1 2.035(7) . ?
Pt1 C1 2.035(7) 3_656 ?
N1 C1 1.327(8) . ?
N1 C3 1.371(9) . ?
N1 C4 1.472(9) . ?
N2 C1 1.349(8) . ?
N2 C2 1.390(9) . ?
N2 C19 1.445(10) . ?
C2 C3 1.362(11) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.517(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.372(10) . ?
C5 C18 1.407(11) . ?
C6 C11 1.429(11) . ?
C6 C7 1.444(12) . ?
C7 C8 1.355(12) . ?
C7 H7A 0.9300 . ?
C8 C9 1.389(14) . ?
C8 H8A 0.9300 . ?
C9 C10 1.345(15) . ?
C9 H9A 0.9300 . ?
C10 C11 1.428(12) . ?
C10 H10A 0.9300 . ?
C11 C12 1.383(12) . ?
C12 C13 1.355(12) . ?
C12 H12A 0.9300 . ?
C13 C14 1.424(14) . ?
C13 C18 1.456(12) . ?
C14 C15 1.351(16) . ?
C14 H14A 0.9300 . ?
C15 C16 1.416(16) . ?
C15 H15A 0.9300 . ?
C16 C17 1.341(14) . ?
C16 H16A 0.9300 . ?
C17 C18 1.433(12) . ?
C17 H17A 0.9300 . ?
C19 C20 1.507(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N3 1.079(10) . ?
C22 Cl2 1.680(12) . ?
C22 Cl1 1.772(15) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
