#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:07:32 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179524 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/21/4342193.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_4342193
loop_
_publ_author_name
'Lo, Warrick K. C.'
'Huff, Gregory S.'
'Cubanski, John R.'
'Kennedy, Aaron D. W.'
'McAdam, C. John'
'McMorran, David A.'
'Gordon, Keith C.'
'Crowley, James D.'
_publ_section_title
;
 Comparison of Inverse and Regular 2-Pyridyl-1,2,3-triazole
 "Click" Complexes: Structures, Stability, Electrochemical, and
 Photophysical Properties.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1572
_journal_page_last               1587
_journal_paper_doi               10.1021/ic502557w
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C13 H10 Cl2 N4 Pt'
_chemical_formula_weight         488.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.101(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6447(2)
_cell_length_b                   7.3798(2)
_cell_length_c                   17.3843(4)
_cell_measurement_reflns_used    5975
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      74.0620
_cell_measurement_theta_min      5.0710
_cell_volume                     1365.38(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 10.3449
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10017
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         74.35
_diffrn_reflns_theta_min         4.15
_diffrn_standards_number         10281
_exptl_absorpt_coefficient_mu    22.777
_exptl_absorpt_correction_T_max  0.344
_exptl_absorpt_correction_T_min  0.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.147
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0496P)²+2.6081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                2568
_reflns_number_total             2720
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic502557w_si_003.cif
_cod_data_source_block           wklp660
_cod_depositor_comments
'Adding full bibliography for 4342191--4342205.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4342193
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 1.2597(3) 0.4089(5) 0.4903(2) 0.0262(7) Uani 1 1 d .
H1 H 1.3019 0.4122 0.5376 0.031 Uiso 1 1 calc R
C2 C 1.3183(4) 0.4755(6) 0.4260(2) 0.0288(8) Uani 1 1 d .
H2 H 1.3986 0.5244 0.4302 0.035 Uiso 1 1 calc R
C3 C 1.2571(4) 0.4690(6) 0.3553(2) 0.0297(8) Uani 1 1 d .
H3 H 1.2961 0.5136 0.3118 0.036 Uiso 1 1 calc R
C4 C 1.1380(4) 0.3964(5) 0.3492(2) 0.0269(8) Uani 1 1 d .
H4 H 1.0952 0.3896 0.3021 0.032 Uiso 1 1 calc R
C5 C 1.0850(3) 0.3342(5) 0.4160(2) 0.0233(7) Uani 1 1 d .
C6 C 0.8714(4) 0.2454(4) 0.3635(2) 0.0223(8) Uani 1 1 d .
H6 H 0.8755 0.2737 0.3115 0.027 Uiso 1 1 calc R
C7 C 0.7702(3) 0.1764(5) 0.4021(2) 0.0225(7) Uani 1 1 d .
C8 C 0.6430(3) 0.1387(5) 0.3729(2) 0.0230(7) Uani 1 1 d .
C9 C 0.5644(4) 0.0178(5) 0.4108(2) 0.0256(7) Uani 1 1 d .
H9 H 0.5943 -0.0452 0.4537 0.031 Uiso 1 1 calc R
C10 C 0.4414(4) -0.0085(5) 0.3846(2) 0.0263(8) Uani 1 1 d .
H10 H 0.3884 -0.0865 0.4106 0.032 Uiso 1 1 calc R
C11 C 0.3981(3) 0.0824(5) 0.3191(2) 0.0257(8) Uani 1 1 d .
H11 H 0.3158 0.0658 0.3017 0.031 Uiso 1 1 calc R
C12 C 0.4776(4) 0.1978(6) 0.2799(2) 0.0280(8) Uani 1 1 d .
H12 H 0.4491 0.2552 0.2353 0.034 Uiso 1 1 calc R
C13 C 0.5990(4) 0.2277(5) 0.3068(2) 0.0250(8) Uani 1 1 d .
H13 H 0.6513 0.3071 0.2809 0.030 Uiso 1 1 calc R
N1 N 1.1428(3) 0.3394(4) 0.48592(17) 0.0213(6) Uani 1 1 d .
N2 N 0.9634(3) 0.2631(4) 0.4177(2) 0.0210(8) Uani 1 1 d .
N3 N 0.9196(3) 0.2061(5) 0.48676(18) 0.0218(6) Uani 1 1 d .
N4 N 0.8034(3) 0.1530(4) 0.47807(17) 0.0220(6) Uani 1 1 d .
Cl1 Cl 1.19085(9) 0.29558(15) 0.66565(5) 0.02809(19) Uani 1 1 d .
Cl2 Cl 0.91414(8) 0.11415(12) 0.66410(5) 0.02497(18) Uani 1 1 d .
Pt1 Pt 1.040648(13) 0.239515(19) 0.573521(8) 0.01911(8) Uani 1 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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
N1 C1 C2 121.4(4)
C3 C2 C1 119.7(4)
C2 C3 C4 120.0(4)
C5 C4 C3 117.0(4)
N1 C5 C4 124.2(3)
N1 C5 N2 113.5(3)
C4 C5 N2 122.3(3)
N2 C6 C7 105.1(3)
N4 C7 C6 109.0(3)
N4 C7 C8 122.0(3)
C6 C7 C8 128.9(4)
C9 C8 C13 119.6(4)
C9 C8 C7 121.1(3)
C13 C8 C7 119.3(4)
C8 C9 C10 120.1(4)
C11 C10 C9 119.7(4)
C12 C11 C10 120.1(3)
C13 C12 C11 120.4(4)
C12 C13 C8 120.0(4)
C1 N1 C5 117.7(3)
C1 N1 Pt1 127.2(3)
C5 N1 Pt1 115.1(2)
C6 N2 N3 109.2(3)
C6 N2 C5 132.9(4)
N3 N2 C5 117.8(3)
N4 N3 N2 109.3(3)
N4 N3 Pt1 136.7(3)
N2 N3 Pt1 113.9(2)
N3 N4 C7 107.5(3)
N3 Pt1 N1 79.83(13)
N3 Pt1 Cl1 174.43(10)
N1 Pt1 Cl1 94.75(9)
N3 Pt1 Cl2 95.22(10)
N1 Pt1 Cl2 174.79(9)
Cl1 Pt1 Cl2 90.23(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N1 1.348(5)
C1 C2 1.380(6)
C2 C3 1.380(6)
C3 C4 1.379(6)
C4 C5 1.380(5)
C5 N1 1.351(5)
C5 N2 1.398(5)
C6 N2 1.351(6)
C6 C7 1.378(6)
C7 N4 1.372(5)
C7 C8 1.463(5)
C8 C9 1.397(5)
C8 C13 1.396(6)
C9 C10 1.392(5)
C10 C11 1.391(5)
C11 C12 1.389(6)
C12 C13 1.384(6)
N1 Pt1 2.027(3)
N2 N3 1.363(5)
N3 N4 1.304(5)
N3 Pt1 1.980(3)
Cl1 Pt1 2.2790(9)
Cl2 Pt1 2.2870(8)
