#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:37:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179730 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/26/7002606.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_7002606
loop_
_publ_author_name
'Schweinfurth, David'
'Pattacini, Roberto'
'Strobel, Sabine'
'Sarkar, Biprajit'
_publ_section_title
;
 New 1,2,3-triazole ligands through click reactions and their palladium
 and platinum complexes
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9291
_journal_paper_doi               10.1039/b910660j
_journal_year                    2009
_chemical_formula_moiety         'C13 H10 Cl2 N4 Pt'
_chemical_formula_sum            'C13 H10 Cl2 N4 Pt'
_chemical_formula_weight         488.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 102.301(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5513(3)
_cell_length_b                   19.237(1)
_cell_length_c                   9.6692(7)
_cell_measurement_reflns_used    2501
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      0.998
_cell_volume                     1372.34(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4587
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.12
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    10.607
_exptl_absorpt_correction_T_max  0.412
_exptl_absorpt_correction_T_min  0.195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'L. Spek, J. Appl.Cryst. 2003, 36, 7, B. Blessing, Acta Cryst, 1995, A51, 33'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.429
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0351
_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)+(0.0484P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                2104
_reflns_number_total             2773
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910660j.txt
_cod_data_source_block           3b
_cod_original_cell_volume        1372.34(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7002606
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.22387(4) -0.054711(17) -0.13146(4) 0.02470(14) Uani 1 1 d . . .
N1 N 0.1725(8) -0.0804(4) 0.0613(7) 0.0234(15) Uani 1 1 d . . .
N2 N 0.2858(8) 0.0345(4) -0.0292(7) 0.0239(16) Uani 1 1 d . . .
N3 N 0.3299(9) 0.0969(4) -0.0708(7) 0.0275(17) Uani 1 1 d . . .
N4 N 0.3301(9) 0.1385(4) 0.0410(7) 0.0251(16) Uani 1 1 d . . .
Cl1 Cl 0.3013(3) -0.01754(12) -0.3349(2) 0.0348(5) Uani 1 1 d . . .
Cl2 Cl 0.1247(3) -0.15854(12) -0.2359(3) 0.0407(6) Uani 1 1 d . . .
C1 C 0.1182(10) -0.1424(5) 0.1006(10) 0.030(2) Uani 1 1 d . . .
H1 H 0.0970 -0.1782 0.0344 0.036 Uiso 1 1 calc R . .
C2 C 0.0928(12) -0.1550(5) 0.2355(10) 0.034(2) Uani 1 1 d . . .
H2 H 0.0593 -0.1990 0.2608 0.041 Uiso 1 1 calc R . .
C3 C 0.1180(11) -0.1012(5) 0.3323(10) 0.033(2) Uani 1 1 d . . .
H3 H 0.0983 -0.1083 0.4230 0.039 Uiso 1 1 calc R . .
C4 C 0.1721(11) -0.0374(5) 0.2943(10) 0.031(2) Uani 1 1 d . . .
H4 H 0.1910 -0.0009 0.3589 0.038 Uiso 1 1 calc R . .
C5 C 0.1977(11) -0.0282(5) 0.1600(10) 0.029(2) Uani 1 1 d . . .
C6 C 0.2555(10) 0.0374(4) 0.1033(10) 0.028(2) Uani 1 1 d . . .
C7 C 0.2866(10) 0.1037(5) 0.1516(9) 0.027(2) Uani 1 1 d . . .
H7 H 0.2796 0.1212 0.2399 0.032 Uiso 1 1 calc R . .
C8 C 0.3691(11) 0.2112(4) 0.0325(9) 0.0274(19) Uani 1 1 d . . .
C9 C 0.2826(11) 0.2579(5) 0.1048(9) 0.029(2) Uani 1 1 d . . .
H9 H 0.2000 0.2426 0.1571 0.035 Uiso 1 1 calc R . .
C10 C 0.3215(12) 0.3274(5) 0.0976(9) 0.034(2) Uani 1 1 d . . .
H10 H 0.2656 0.3598 0.1456 0.040 Uiso 1 1 calc R . .
C11 C 0.4432(12) 0.3491(5) 0.0193(9) 0.033(2) Uani 1 1 d . . .
H11 H 0.4711 0.3961 0.0160 0.040 Uiso 1 1 calc R . .
C12 C 0.5241(11) 0.3017(5) -0.0545(10) 0.036(2) Uani 1 1 d . . .
H12 H 0.6036 0.3174 -0.1091 0.043 Uiso 1 1 calc R . .
C13 C 0.4898(11) 0.2319(5) -0.0489(10) 0.031(2) Uani 1 1 d . . .
H13 H 0.5453 0.1998 -0.0977 0.037 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
Pt Pt -1.7033 8.3905 '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'
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'
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 80.0(3) . . ?
N2 Pt1 Cl1 94.7(2) . . ?
N1 Pt1 Cl1 174.1(2) . . ?
N2 Pt1 Cl2 173.2(2) . . ?
N1 Pt1 Cl2 94.8(2) . . ?
Cl1 Pt1 Cl2 90.75(9) . . ?
C1 N1 C5 117.4(7) . . ?
C1 N1 Pt1 127.0(6) . . ?
C5 N1 Pt1 115.6(6) . . ?
N3 N2 C6 110.7(7) . . ?
N3 N2 Pt1 132.6(6) . . ?
C6 N2 Pt1 116.0(6) . . ?
N2 N3 N4 104.5(6) . . ?
N3 N4 C7 112.4(7) . . ?
N3 N4 C8 119.9(7) . . ?
C7 N4 C8 127.7(7) . . ?
N1 C1 C2 122.4(9) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 118.8(9) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 119.8(9) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 118.8(9) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 N1 122.8(8) . . ?
C4 C5 C6 125.1(9) . . ?
N1 C5 C6 112.1(7) . . ?
N2 C6 C7 108.2(8) . . ?
N2 C6 C5 116.1(8) . . ?
C7 C6 C5 135.7(9) . . ?
N4 C7 C6 104.1(8) . . ?
N4 C7 H7 127.9 . . ?
C6 C7 H7 127.9 . . ?
C13 C8 C9 122.6(8) . . ?
C13 C8 N4 118.8(8) . . ?
C9 C8 N4 118.6(7) . . ?
C10 C9 C8 118.5(8) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C11 C10 C9 119.9(8) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.5(9) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 121.2(8) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C8 117.2(8) . . ?
C12 C13 H13 121.4 . . ?
C8 C13 H13 121.4 . . ?
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 1.987(7) . ?
Pt1 N1 2.044(7) . ?
Pt1 Cl1 2.283(2) . ?
Pt1 Cl2 2.291(2) . ?
N1 C1 1.342(10) . ?
N1 C5 1.370(11) . ?
N2 N3 1.331(10) . ?
N2 C6 1.349(11) . ?
N3 N4 1.344(9) . ?
N4 C7 1.359(10) . ?
N4 C8 1.435(10) . ?
C1 C2 1.380(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.382(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.480(12) . ?
C6 C7 1.361(12) . ?
C7 H7 0.9300 . ?
C8 C13 1.383(12) . ?
C8 C9 1.386(11) . ?
C9 C10 1.374(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(12) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
