#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:14:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179237 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/57/4315723.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_4315723
loop_
_publ_author_name
'Damijana Urankar'
'Balazs Pinter'
'Andrej Pevec'
'Frank De Proft'
'Iztok Turel'
'Janez Košmrlj'
_publ_contact_author_address
;
Faculty of Chemistry and Chemical Technology
University of Ljubljana
Aškerčeva 5, P. O. Box 537
1000 Ljubljana
Slovenia
;
_publ_contact_author_email       janez.kosmrlj@fkkt.uni-lj.si
_publ_contact_author_name        'Janez Košmrlj'
_publ_section_title
;
 Click-Triazole N2 Coordination to Transition-Metal Ions Is Assisted by a
 Pendant Pyridine Substituent
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4820
_journal_page_last               4829
_journal_paper_doi               10.1021/ic902354e
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C14 H12 Cl2 N4 Pt'
_chemical_formula_weight         502.27
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.992(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3229(2)
_cell_length_b                   9.2897(3)
_cell_length_c                   17.4537(5)
_cell_measurement_reflns_used    3416
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     1509.55(7)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DENZO and SCALEPACK'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Nonius KappaCCD area-detector diffractometer
;
_diffrn_measurement_method       'ω scans and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15147
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    9.646
_exptl_absorpt_correction_T_max  0.5125
_exptl_absorpt_correction_T_min  0.0713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.642
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0551P)²+0.9072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                2905
_reflns_number_total             3268
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic902354e_si_001_3.cif
_cod_data_source_block           1
_cod_database_code               4315723
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.485622(16) 0.223281(18) 0.688988(9) 0.03052(9) Uani 1 1 d . . .
Cl1 Cl 0.53936(14) 0.11537(14) 0.57656(7) 0.0454(3) Uani 1 1 d . . .
Cl2 Cl 0.44062(15) 0.00209(14) 0.73977(7) 0.0507(3) Uani 1 1 d . . .
N1 N 0.3553(4) 0.4419(4) 0.7831(2) 0.0348(8) Uani 1 1 d . . .
N2 N 0.4299(4) 0.3185(4) 0.7856(2) 0.0362(8) Uani 1 1 d . . .
N3 N 0.4464(5) 0.2749(4) 0.8567(2) 0.0379(9) Uani 1 1 d . . .
N4 N 0.5283(4) 0.4206(4) 0.6458(2) 0.0345(8) Uani 1 1 d . . .
C1 C 0.3192(5) 0.5115(6) 0.7101(3) 0.0413(11) Uani 1 1 d . . .
H1A H 0.2735 0.6031 0.7196 0.050 Uiso 1 1 calc R . .
H1B H 0.2503 0.4521 0.6809 0.050 Uiso 1 1 calc R . .
C2 C 0.4482(5) 0.5370(5) 0.6627(3) 0.0347(9) Uani 1 1 d . . .
C3 C 0.4787(6) 0.6710(6) 0.6343(3) 0.0485(12) Uani 1 1 d . . .
H3 H 0.4222 0.7495 0.6464 0.058 Uiso 1 1 calc R . .
C4 C 0.5909(7) 0.6892(7) 0.5888(4) 0.0557(15) Uani 1 1 d . . .
H4 H 0.6121 0.7798 0.5696 0.067 Uiso 1 1 calc R . .
C5 C 0.6715(6) 0.5736(7) 0.5717(3) 0.0567(14) Uani 1 1 d . . .
H5 H 0.7480 0.5836 0.5399 0.068 Uiso 1 1 calc R . .
C6 C 0.6396(5) 0.4417(6) 0.6015(3) 0.0438(11) Uani 1 1 d . . .
H6 H 0.6975 0.3636 0.5906 0.053 Uiso 1 1 calc R . .
C4A C 0.3794(4) 0.3717(5) 0.9014(3) 0.0348(9) Uani 1 1 d . . .
C5A C 0.3213(5) 0.4770(5) 0.8544(3) 0.0390(10) Uani 1 1 d . . .
H5A H 0.2690 0.5568 0.8691 0.047 Uiso 1 1 calc R . .
C1B C 0.3771(5) 0.3585(5) 0.9849(3) 0.0371(10) Uani 1 1 d . . .
C2B C 0.4549(6) 0.2529(6) 1.0240(4) 0.0464(12) Uani 1 1 d . . .
H2B H 0.5107 0.1888 0.9974 0.056 Uiso 1 1 calc R . .
C3B C 0.4498(7) 0.2427(7) 1.1034(4) 0.0565(15) Uani 1 1 d . . .
H3B H 0.5012 0.1707 1.1297 0.068 Uiso 1 1 calc R . .
C4B C 0.3690(6) 0.3383(8) 1.1432(3) 0.0581(16) Uani 1 1 d . . .
H4B H 0.3656 0.3303 1.1962 0.070 Uiso 1 1 calc R . .
C5B C 0.2932(6) 0.4458(8) 1.1050(3) 0.0595(16) Uani 1 1 d . . .
H5B H 0.2394 0.5112 1.1318 0.071 Uiso 1 1 calc R . .
C6B C 0.2981(6) 0.4550(6) 1.0265(3) 0.0475(12) Uani 1 1 d . . .
H6B H 0.2472 0.5279 1.0006 0.057 Uiso 1 1 calc R . .
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 0.0000 0.0000 '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'
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 N4 88.75(16) . . ?
N2 Pt1 Cl1 177.55(12) . . ?
N4 Pt1 Cl1 91.23(11) . . ?
N2 Pt1 Cl2 90.54(12) . . ?
N4 Pt1 Cl2 178.82(11) . . ?
Cl1 Pt1 Cl2 89.51(5) . . ?
N2 N1 C5A 108.9(4) . . ?
N2 N1 C1 120.4(4) . . ?
C5A N1 C1 130.6(4) . . ?
N3 N2 N1 109.4(4) . . ?
N3 N2 Pt1 129.9(3) . . ?
N1 N2 Pt1 120.5(3) . . ?
N2 N3 C4A 107.7(4) . . ?
C6 N4 C2 117.5(4) . . ?
C6 N4 Pt1 121.2(3) . . ?
C2 N4 Pt1 121.3(3) . . ?
N1 C1 C2 113.2(4) . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
N4 C2 C3 121.2(5) . . ?
N4 C2 C1 117.2(4) . . ?
C3 C2 C1 121.6(4) . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 119.4(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N4 C6 C5 122.7(5) . . ?
N4 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
N3 C4A C5A 108.0(4) . . ?
N3 C4A C1B 123.0(4) . . ?
C5A C4A C1B 129.0(4) . . ?
N1 C5A C4A 106.0(4) . . ?
N1 C5A H5A 127.0 . . ?
C4A C5A H5A 127.0 . . ?
C2B C1B C6B 118.7(5) . . ?
C2B C1B C4A 121.2(4) . . ?
C6B C1B C4A 120.2(5) . . ?
C1B C2B C3B 119.8(6) . . ?
C1B C2B H2B 120.1 . . ?
C3B C2B H2B 120.1 . . ?
C4B C3B C2B 120.4(6) . . ?
C4B C3B H3B 119.8 . . ?
C2B C3B H3B 119.8 . . ?
C5B C4B C3B 120.3(5) . . ?
C5B C4B H4B 119.9 . . ?
C3B C4B H4B 119.9 . . ?
C4B C5B C6B 119.0(6) . . ?
C4B C5B H5B 120.5 . . ?
C6B C5B H5B 120.5 . . ?
C5B C6B C1B 121.8(6) . . ?
C5B C6B H6B 119.1 . . ?
C1B C6B H6B 119.1 . . ?
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 1.997(4) . ?
Pt1 N4 2.029(4) . ?
Pt1 Cl1 2.2824(11) . ?
Pt1 Cl2 2.2853(13) . ?
N1 N2 1.340(5) . ?
N1 C5A 1.341(6) . ?
N1 C1 1.452(6) . ?
N2 N3 1.306(6) . ?
N3 C4A 1.363(6) . ?
N4 C6 1.340(6) . ?
N4 C2 1.355(6) . ?
C1 C2 1.514(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.375(7) . ?
C3 C4 1.357(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.353(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.370(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C4A C5A 1.369(7) . ?
C4A C1B 1.464(6) . ?
C5A H5A 0.9300 . ?
C1B C2B 1.380(8) . ?
C1B C6B 1.389(7) . ?
C2B C3B 1.393(9) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.376(10) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.375(10) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.376(8) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
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
C5A N1 N2 N3 -0.9(5) . . . . ?
C1 N1 N2 N3 -178.5(4) . . . . ?
C5A N1 N2 Pt1 174.9(3) . . . . ?
C1 N1 N2 Pt1 -2.7(6) . . . . ?
N4 Pt1 N2 N3 -145.4(4) . . . . ?
Cl1 Pt1 N2 N3 125(3) . . . . ?
Cl2 Pt1 N2 N3 33.7(4) . . . . ?
N4 Pt1 N2 N1 39.7(3) . . . . ?
Cl1 Pt1 N2 N1 -50(3) . . . . ?
Cl2 Pt1 N2 N1 -141.2(3) . . . . ?
N1 N2 N3 C4A 0.7(5) . . . . ?
Pt1 N2 N3 C4A -174.7(3) . . . . ?
N2 Pt1 N4 C6 142.4(4) . . . . ?
Cl1 Pt1 N4 C6 -40.0(4) . . . . ?
Cl2 Pt1 N4 C6 89(5) . . . . ?
N2 Pt1 N4 C2 -35.5(4) . . . . ?
Cl1 Pt1 N4 C2 142.1(3) . . . . ?
Cl2 Pt1 N4 C2 -89(5) . . . . ?
N2 N1 C1 C2 -53.3(6) . . . . ?
C5A N1 C1 C2 129.7(5) . . . . ?
C6 N4 C2 C3 1.1(7) . . . . ?
Pt1 N4 C2 C3 179.0(4) . . . . ?
C6 N4 C2 C1 177.6(4) . . . . ?
Pt1 N4 C2 C1 -4.4(6) . . . . ?
N1 C1 C2 N4 56.6(6) . . . . ?
N1 C1 C2 C3 -126.9(5) . . . . ?
N4 C2 C3 C4 -0.3(8) . . . . ?
C1 C2 C3 C4 -176.7(5) . . . . ?
C2 C3 C4 C5 0.2(8) . . . . ?
C3 C4 C5 C6 -1.0(9) . . . . ?
C2 N4 C6 C5 -1.9(7) . . . . ?
Pt1 N4 C6 C5 -179.8(4) . . . . ?
C4 C5 C6 N4 1.9(9) . . . . ?
N2 N3 C4A C5A -0.2(5) . . . . ?
N2 N3 C4A C1B -179.3(4) . . . . ?
N2 N1 C5A C4A 0.8(5) . . . . ?
C1 N1 C5A C4A 178.0(5) . . . . ?
N3 C4A C5A N1 -0.4(5) . . . . ?
C1B C4A C5A N1 178.6(4) . . . . ?
N3 C4A C1B C2B 6.1(7) . . . . ?
C5A C4A C1B C2B -172.8(5) . . . . ?
N3 C4A C1B C6B -175.3(4) . . . . ?
C5A C4A C1B C6B 5.8(7) . . . . ?
C6B C1B C2B C3B 1.8(8) . . . . ?
C4A C1B C2B C3B -179.6(5) . . . . ?
C1B C2B C3B C4B -0.8(9) . . . . ?
C2B C3B C4B C5B -0.4(9) . . . . ?
C3B C4B C5B C6B 0.8(8) . . . . ?
C4B C5B C6B C1B 0.2(8) . . . . ?
C2B C1B C6B C5B -1.5(8) . . . . ?
C4A C1B C6B C5B 179.9(5) . . . . ?
