#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/52/7015255.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_7015255
loop_
_publ_author_name
'Holland, Lars'
'Shen, Wei-Zheng'
'von Grebe, Philipp'
'Sanz Miguel, Pablo J.'
'Pichierri, Fabio'
'Springer, Andreas'
'Schalley, Christoph A.'
'Lippert, Bernhard'
_publ_section_title
;
 A neutral Pt(3) stack unsupported by any bridging ligand.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5159
_journal_page_last               5161
_journal_paper_doi               10.1039/c0dt01408g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C8 H7 Cl2 N3 Pt, C3 H6 O'
_chemical_formula_sum            'C11 H13 Cl2 N3 O Pt'
_chemical_formula_weight         469.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2008-07-09T16:43:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                102.00(3)
_cell_angle_beta                 98.89(3)
_cell_angle_gamma                108.26(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9510(18)
_cell_length_b                   8.9970(18)
_cell_length_c                   9.6640(19)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3
_cell_volume                     702.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.808
_diffrn_measured_fraction_theta_max 0.808
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6032
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    10.359
_exptl_absorpt_correction_T_max  0.356
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.547
_refine_diff_density_min         -2.876
_refine_ls_extinction_coef       0.0147(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1497
_reflns_number_gt                1579
_reflns_number_total             2611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01408g.txt
_cod_data_source_block           1
_cod_original_cell_volume        702.4(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015255
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Pt1 Pt 1.10204(8) 0.18962(8) 0.12413(7) 0.0350(3) Uani 1 d . . .
Cl1 Cl 1.3020(5) 0.2615(7) 0.0033(5) 0.0578(13) Uani 1 d . . .
Cl2 Cl 1.2639(5) 0.1228(6) 0.2891(5) 0.0519(12) Uani 1 d . . .
N1 N 0.9125(17) 0.1386(17) 0.2179(14) 0.042(4) Uani 1 d . . .
C2 C 0.780(2) 0.167(2) 0.150(2) 0.049(5) Uani 1 d . . .
C3 C 0.635(2) 0.126(2) 0.195(2) 0.050(5) Uani 1 d . . .
H1 H 0.5456 0.1414 0.1467 0.059 Uiso 1 calc R . .
C4 C 0.629(2) 0.061(3) 0.312(2) 0.060(5) Uani 1 d . . .
H2 H 0.5368 0.0392 0.3482 0.072 Uiso 1 calc R . .
C5 C 0.758(2) 0.027(3) 0.374(2) 0.056(5) Uani 1 d . . .
H3 H 0.7507 -0.0219 0.4498 0.068 Uiso 1 calc R . .
C6 C 0.898(2) 0.066(2) 0.3263(18) 0.046(4) Uani 1 d . . .
H4 H 0.9846 0.0417 0.3694 0.055 Uiso 1 calc R . .
N1' N 0.9515(17) 0.3107(16) -0.1172(14) 0.040(3) Uani 1 d . . .
H5 H 1.0302 0.3291 -0.1599 0.049 Uiso 1 calc R . .
N2' N 0.9498(16) 0.2516(17) -0.0046(14) 0.040(3) Uani 1 d . . .
C3' C 0.8011(18) 0.230(2) 0.0245(16) 0.034(3) Uani 1 d . . .
C4' C 0.720(2) 0.288(2) -0.068(2) 0.052(5) Uani 1 d . . .
H6 H 0.6177 0.2933 -0.0707 0.062 Uiso 1 calc R . .
C5' C 0.821(2) 0.338(2) -0.1560(19) 0.051(5) Uani 1 d . . .
H7 H 0.799 0.3833 -0.2311 0.061 Uiso 1 calc R . .
C1A C 1.238(3) 0.445(3) 0.628(2) 0.061(5) Uani 1 d . . .
C2A C 1.232(3) 0.512(3) 0.502(2) 0.071(6) Uani 1 d . . .
H2AA H 1.1281 0.5206 0.4746 0.106 Uiso 1 calc R . .
H2AB H 1.2496 0.4412 0.4219 0.106 Uiso 1 calc R . .
H2AC H 1.315 0.6178 0.5267 0.106 Uiso 1 calc R . .
C3A C 1.386(3) 0.424(3) 0.689(2) 0.077(7) Uani 1 d . . .
H3AC H 1.3716 0.379 0.7704 0.115 Uiso 1 calc R . .
H3AD H 1.473 0.5268 0.7213 0.115 Uiso 1 calc R . .
H3AA H 1.4101 0.3505 0.6163 0.115 Uiso 1 calc R . .
O1 O 1.122(2) 0.406(3) 0.6799(18) 0.087(5) Uani 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2' Pt1 N1 80.4(5) . . ?
N2' Pt1 Cl1 93.3(4) . . ?
N1 Pt1 Cl1 173.6(4) . . ?
N2' Pt1 Cl2 174.5(4) . . ?
N1 Pt1 Cl2 94.6(4) . . ?
Cl1 Pt1 Cl2 91.68(16) . . ?
C6 N1 C2 118.7(14) . . ?
C6 N1 Pt1 126.5(11) . . ?
C2 N1 Pt1 114.4(10) . . ?
C3 C2 N1 121.2(16) . . ?
C3 C2 C3' 123.9(15) . . ?
N1 C2 C3' 114.7(14) . . ?
C4 C3 C2 118.1(16) . . ?
C4 C3 H1 121 . . ?
C2 C3 H1 121 . . ?
C3 C4 C5 120.3(15) . . ?
C3 C4 H2 119.8 . . ?
C5 C4 H2 119.8 . . ?
C6 C5 C4 120.4(15) . . ?
C6 C5 H3 119.8 . . ?
C4 C5 H3 119.8 . . ?
N1 C6 C5 121.1(15) . . ?
N1 C6 H4 119.5 . . ?
C5 C6 H4 119.5 . . ?
C5' N1' N2' 111.6(14) . . ?
C5' N1' H5 124.2 . . ?
N2' N1' H5 124.2 . . ?
N1' N2' C3' 106.6(12) . . ?
N1' N2' Pt1 136.7(10) . . ?
C3' N2' Pt1 116.8(10) . . ?
C4' C3' N2' 107.9(14) . . ?
C4' C3' C2 138.1(15) . . ?
N2' C3' C2 113.7(12) . . ?
C3' C4' C5' 105.5(15) . . ?
C3' C4' H6 127.2 . . ?
C5' C4' H6 127.2 . . ?
N1' C5' C4' 108.3(14) . . ?
N1' C5' H7 125.8 . . ?
C4' C5' H7 125.8 . . ?
O1 C1A C3A 120(2) . . ?
O1 C1A C2A 121(2) . . ?
C3A C1A C2A 119(2) . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1A C3A H3AC 109.5 . . ?
C1A C3A H3AD 109.5 . . ?
H3AC C3A H3AD 109.5 . . ?
C1A C3A H3AA 109.5 . . ?
H3AC C3A H3AA 109.5 . . ?
H3AD C3A H3AA 109.5 . . ?
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 N2' 1.989(12) . ?
Pt1 N1 2.017(13) . ?
Pt1 Cl1 2.284(4) . ?
Pt1 Cl2 2.287(4) . ?
N1 C6 1.35(2) . ?
N1 C2 1.39(2) . ?
C2 C3 1.39(2) . ?
C2 C3' 1.46(2) . ?
C3 C4 1.38(3) . ?
C3 H1 0.93 . ?
C4 C5 1.36(3) . ?
C4 H2 0.93 . ?
C5 C6 1.37(2) . ?
C5 H3 0.93 . ?
C6 H4 0.93 . ?
N1' C5' 1.28(2) . ?
N1' N2' 1.307(17) . ?
N1' H5 0.86 . ?
N2' C3' 1.365(19) . ?
C3' C4' 1.35(2) . ?
C4' C5' 1.38(3) . ?
C4' H6 0.93 . ?
C5' H7 0.93 . ?
C1A O1 1.21(3) . ?
C1A C3A 1.44(3) . ?
C1A C2A 1.47(3) . ?
C2A H2AA 0.96 . ?
C2A H2AB 0.96 . ?
C2A H2AC 0.96 . ?
C3A H3AC 0.96 . ?
C3A H3AD 0.96 . ?
C3A H3AA 0.96 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2' Pt1 N1 C6 173.6(16) . . . . ?
Cl2 Pt1 N1 C6 -8.7(15) . . . . ?
N2' Pt1 N1 C2 1.1(13) . . . . ?
Cl2 Pt1 N1 C2 178.8(13) . . . . ?
C6 N1 C2 C3 2(3) . . . . ?
Pt1 N1 C2 C3 174.9(15) . . . . ?
C6 N1 C2 C3' -173.8(15) . . . . ?
Pt1 N1 C2 C3' -1(2) . . . . ?
N1 C2 C3 C4 2(3) . . . . ?
C3' C2 C3 C4 177.3(18) . . . . ?
C2 C3 C4 C5 -5(3) . . . . ?
C3 C4 C5 C6 3(3) . . . . ?
C2 N1 C6 C5 -3(3) . . . . ?
Pt1 N1 C6 C5 -175.3(15) . . . . ?
C4 C5 C6 N1 1(3) . . . . ?
C5' N1' N2' C3' 4(2) . . . . ?
C5' N1' N2' Pt1 -176.2(14) . . . . ?
N1 Pt1 N2' N1' 179.0(17) . . . . ?
Cl1 Pt1 N2' N1' 0.2(17) . . . . ?
N1 Pt1 N2' C3' -1.3(12) . . . . ?
Cl1 Pt1 N2' C3' 179.9(12) . . . . ?
N1' N2' C3' C4' -4(2) . . . . ?
Pt1 N2' C3' C4' 176.1(12) . . . . ?
N1' N2' C3' C2 -178.9(14) . . . . ?
Pt1 N2' C3' C2 1.3(19) . . . . ?
C3 C2 C3' C4' 12(4) . . . . ?
N1 C2 C3' C4' -173(2) . . . . ?
C3 C2 C3' N2' -175.8(18) . . . . ?
N1 C2 C3' N2' 0(2) . . . . ?
N2' C3' C4' C5' 3(2) . . . . ?
C2 C3' C4' C5' 176(2) . . . . ?
N2' N1' C5' C4' -2(2) . . . . ?
C3' C4' C5' N1' 0(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652804
