#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:07:32 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179524 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/21/4342194.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_4342194
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            '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 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                 93.592(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2296(4)
_cell_length_b                   8.8429(3)
_cell_length_c                   13.3825(5)
_cell_measurement_reflns_used    8553
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      75.6860
_cell_measurement_theta_min      5.9450
_cell_volume                     1444.41(9)
_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 5.1725
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_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     1.54180
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15342
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         76.66
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    21.556
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.730
_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)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.356
_refine_diff_density_min         -2.678
_refine_diff_density_rms         0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0605P)²+75.9690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                2770
_reflns_number_total             3008
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic502557w_si_003.cif
_cod_data_source_block           wklp662
_cod_depositor_comments
'Adding full bibliography for 4342191--4342205.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4342194
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
Pt1 Pt 0.04116(4) -0.17802(5) 0.36796(3) 0.01531(18) Uani 1 1 d .
Cl2 Cl 0.1947(2) -0.3233(3) 0.3647(2) 0.0222(6) Uani 1 1 d .
Cl1 Cl -0.0629(2) -0.3913(3) 0.3702(2) 0.0216(6) Uani 1 1 d .
N1 N -0.0869(8) -0.0361(12) 0.3715(7) 0.0180(19) Uani 1 1 d .
C1 C -0.1945(10) -0.0749(14) 0.3736(9) 0.021(2) Uani 1 1 d .
H1 H -0.2141 -0.1763 0.3677 0.025 Uiso 1 1 calc R
N4 N 0.2202(8) 0.0642(12) 0.3666(8) 0.021(2) Uani 1 1 d .
C4 C -0.1364(10) 0.2267(14) 0.3880(10) 0.021(2) Uani 1 1 d .
H4 H -0.1155 0.3278 0.3914 0.026 Uiso 1 1 calc R
C13 C 0.4172(13) 0.4088(17) 0.6381(12) 0.035(3) Uani 1 1 d .
H13 H 0.3983 0.4753 0.6880 0.043 Uiso 1 1 calc R
C2 C -0.2754(10) 0.0315(15) 0.3840(10) 0.024(3) Uani 1 1 d .
H2 H -0.3482 0.0023 0.3860 0.028 Uiso 1 1 calc R
N2 N 0.0526(8) 0.1406(12) 0.3774(7) 0.0169(19) Uani 1 1 d .
C11 C 0.5350(11) 0.2141(17) 0.5799(12) 0.032(3) Uani 1 1 d .
H11 H 0.5946 0.1496 0.5911 0.039 Uiso 1 1 calc R
N3 N 0.1185(8) 0.0215(11) 0.3692(8) 0.018(2) Uani 1 1 d .
C14 C 0.3569(11) 0.4054(15) 0.5465(12) 0.029(3) Uani 1 1 d .
H14 H 0.2963 0.4682 0.5360 0.035 Uiso 1 1 calc R
C6 C 0.1125(10) 0.2666(14) 0.3785(9) 0.019(2) Uani 1 1 d .
H6 H 0.0878 0.3657 0.3831 0.023 Uiso 1 1 calc R
C5 C -0.0605(9) 0.1142(15) 0.3792(8) 0.017(2) Uani 1 1 d .
C7 C 0.2180(10) 0.2185(14) 0.3716(9) 0.019(2) Uani 1 1 d .
C12 C 0.5063(12) 0.3116(17) 0.6544(12) 0.034(3) Uani 1 1 d .
H12 H 0.5466 0.3125 0.7157 0.040 Uiso 1 1 calc R
C8 C 0.3218(10) 0.3085(15) 0.3697(10) 0.023(3) Uani 1 1 d .
H8A H 0.3040 0.4117 0.3501 0.028 Uiso 1 1 calc R
H8B H 0.3672 0.2660 0.3199 0.028 Uiso 1 1 calc R
C10 C 0.4757(10) 0.2118(16) 0.4890(12) 0.028(3) Uani 1 1 d .
H10 H 0.4950 0.1451 0.4394 0.034 Uiso 1 1 calc R
C3 C -0.2459(10) 0.1842(14) 0.3916(10) 0.023(3) Uani 1 1 d .
H3 H -0.2994 0.2574 0.3991 0.028 Uiso 1 1 calc R
C9 C 0.3859(9) 0.3098(14) 0.4707(10) 0.020(2) 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
N3 Pt1 N1 79.5(4)
N3 Pt1 Cl1 174.0(3)
N1 Pt1 Cl1 94.6(3)
N3 Pt1 Cl2 96.2(3)
N1 Pt1 Cl2 175.7(3)
Cl1 Pt1 Cl2 89.72(10)
C1 N1 C5 117.8(10)
C1 N1 Pt1 126.7(9)
C5 N1 Pt1 115.3(7)
N1 C1 C2 122.0(12)
N3 N4 C7 105.4(10)
C5 C4 C3 117.6(12)
C12 C13 C14 119.3(14)
C1 C2 C3 118.9(12)
C6 N2 N3 109.0(10)
C6 N2 C5 132.8(11)
N3 N2 C5 118.1(10)
C10 C11 C12 120.2(13)
N4 N3 N2 110.9(10)
N4 N3 Pt1 135.0(8)
N2 N3 Pt1 114.1(7)
C9 C14 C13 120.9(13)
N2 C6 C7 105.0(11)
N1 C5 C4 123.6(11)
N1 C5 N2 112.8(10)
C4 C5 N2 123.6(12)
N4 C7 C6 109.6(11)
N4 C7 C8 120.7(11)
C6 C7 C8 129.7(11)
C11 C12 C13 120.3(14)
C7 C8 C9 112.3(10)
C11 C10 C9 120.5(14)
C4 C3 C2 120.0(11)
C14 C9 C10 118.8(12)
C14 C9 C8 121.0(11)
C10 C9 C8 120.2(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt1 N3 2.001(10)
Pt1 N1 2.010(10)
Pt1 Cl1 2.276(3)
Pt1 Cl2 2.278(3)
N1 C1 1.362(15)
N1 C5 1.369(16)
C1 C2 1.378(17)
N4 N3 1.303(14)
N4 C7 1.366(16)
C4 C5 1.370(17)
C4 C3 1.396(17)
C13 C12 1.39(2)
C13 C14 1.39(2)
C2 C3 1.400(18)
N2 C6 1.333(16)
N2 N3 1.335(14)
N2 C5 1.404(14)
C11 C10 1.38(2)
C11 C12 1.38(2)
C14 C9 1.383(19)
C6 C7 1.368(17)
C7 C8 1.500(17)
C8 C9 1.520(17)
C10 C9 1.407(17)
