#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/48/7004800.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_7004800
loop_
_publ_author_name
'Zhao, Shu-Bin'
'Liu, Guo-hui'
'Song, Datong'
'Wang, Suning'
_publ_section_title
;
 Impact of the linker groups in bis(7-azaindol-1-yl) chelate ligands on
 structures and stability of Pt(N,N-L)R2 complexes
;
_journal_issue                   48
_journal_name_full               'Dalton Transactions'
_journal_page_first              6953
_journal_page_last               6965
_journal_paper_doi               10.1039/b813501k
_journal_year                    2008
_chemical_formula_sum            'C19 H22 N4 Pt'
_chemical_formula_weight         501.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.184(2)
_cell_angle_beta                 72.328(2)
_cell_angle_gamma                87.362(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9960(11)
_cell_length_b                   9.6192(13)
_cell_length_c                   11.9856(16)
_cell_measurement_temperature    180(2)
_cell_volume                     873.7(2)
_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_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6093
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    8.037
_exptl_absorpt_correction_T_max  0.5004
_exptl_absorpt_correction_T_min  0.2963
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.738
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0319
_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)+(0.0253P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                3130
_reflns_number_total             3768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813501k.txt
_cod_data_source_block           zs131b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C19 H22 N4 Pt1'
_cod_database_code               7004800
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.25445(3) 0.83962(3) 0.26479(2) 0.02710(8) Uani 1 1 d . . .
C1 C 0.2749(7) 0.8789(7) 0.4229(5) 0.0373(15) Uani 1 1 d . . .
H1A H 0.3656 0.9487 0.4114 0.056 Uiso 1 1 calc R . .
H1B H 0.3069 0.7925 0.4628 0.056 Uiso 1 1 calc R . .
H1C H 0.1621 0.9147 0.4711 0.056 Uiso 1 1 calc R . .
C2 C 0.3682(7) 1.0245(6) 0.1930(6) 0.0378(15) Uani 1 1 d . . .
H2A H 0.2783 1.0989 0.2045 0.057 Uiso 1 1 calc R . .
H2B H 0.4254 1.0195 0.1086 0.057 Uiso 1 1 calc R . .
H2C H 0.4558 1.0445 0.2310 0.057 Uiso 1 1 calc R . .
C3 C 0.2619(8) 0.5285(7) 0.3178(5) 0.0333(14) Uani 1 1 d . . .
H3A H 0.3814 0.5494 0.3059 0.040 Uiso 1 1 calc R . .
C4 C 0.2194(8) 0.3900(6) 0.3208(5) 0.0369(15) Uani 1 1 d . . .
H4A H 0.3087 0.3197 0.3113 0.044 Uiso 1 1 calc R . .
C5 C 0.0462(8) 0.3533(7) 0.3378(5) 0.0373(15) Uani 1 1 d . . .
H5A H 0.0155 0.2590 0.3383 0.045 Uiso 1 1 calc R . .
C6 C -0.0793(7) 0.4595(6) 0.3537(5) 0.0294(13) Uani 1 1 d . . .
C7 C -0.2636(8) 0.4685(7) 0.3734(5) 0.0403(16) Uani 1 1 d . . .
H7A H -0.3389 0.3930 0.3786 0.048 Uiso 1 1 calc R . .
C8 C -0.3121(7) 0.6042(7) 0.3835(5) 0.0363(15) Uani 1 1 d . . .
H8A H -0.4291 0.6393 0.3982 0.044 Uiso 1 1 calc R . .
C9 C -0.0225(7) 0.5988(6) 0.3507(4) 0.0270(13) Uani 1 1 d . . .
C10 C 0.3671(7) 0.7088(7) 0.0346(5) 0.0356(14) Uani 1 1 d . . .
H10A H 0.4771 0.7105 0.0494 0.043 Uiso 1 1 calc R . .
C11 C 0.3557(8) 0.6299(7) -0.0519(5) 0.0373(15) Uani 1 1 d . . .
H11A H 0.4565 0.5808 -0.0952 0.045 Uiso 1 1 calc R . .
C12 C 0.1997(8) 0.6213(7) -0.0762(5) 0.0369(15) Uani 1 1 d . . .
H12A H 0.1893 0.5637 -0.1335 0.044 Uiso 1 1 calc R . .
C13 C 0.0580(7) 0.6991(6) -0.0146(5) 0.0309(13) Uani 1 1 d . . .
C14 C -0.1178(8) 0.7246(7) -0.0168(5) 0.0392(16) Uani 1 1 d . . .
H14A H -0.1747 0.6833 -0.0639 0.047 Uiso 1 1 calc R . .
C15 C -0.1878(8) 0.8189(7) 0.0613(6) 0.0402(16) Uani 1 1 d . . .
H15A H -0.3036 0.8566 0.0761 0.048 Uiso 1 1 calc R . .
C16 C 0.0826(7) 0.7820(6) 0.0705(5) 0.0274(13) Uani 1 1 d . . .
C17 C -0.1823(7) 0.8292(7) 0.3990(5) 0.0343(14) Uani 1 1 d . . .
H17A H -0.0674 0.8589 0.4028 0.041 Uiso 1 1 calc R . .
H17B H -0.2680 0.8338 0.4780 0.041 Uiso 1 1 calc R . .
C18 C -0.2414(7) 0.9317(6) 0.3107(5) 0.0360(15) Uani 1 1 d . . .
H18A H -0.3433 0.8915 0.2954 0.043 Uiso 1 1 calc R . .
H18B H -0.2819 1.0196 0.3476 0.043 Uiso 1 1 calc R . .
C19 C -0.1038(7) 0.9669(6) 0.1941(5) 0.0323(14) Uani 1 1 d . . .
H19A H -0.1428 1.0512 0.1536 0.039 Uiso 1 1 calc R . .
H19B H 0.0069 0.9894 0.2087 0.039 Uiso 1 1 calc R . .
N1 N 0.1448(6) 0.6358(5) 0.3307(4) 0.0290(11) Uani 1 1 d . . .
N2 N -0.1664(6) 0.6851(5) 0.3691(4) 0.0293(11) Uani 1 1 d . . .
N3 N 0.2326(6) 0.7845(5) 0.1004(4) 0.0273(11) Uani 1 1 d . . .
N4 N -0.0695(6) 0.8538(5) 0.1170(4) 0.0300(11) 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 0.0033 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'
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
C2 Pt1 C1 89.9(3) . . ?
C2 Pt1 N3 93.3(2) . . ?
C1 Pt1 N3 176.5(2) . . ?
C2 Pt1 N1 176.0(2) . . ?
C1 Pt1 N1 93.0(2) . . ?
N3 Pt1 N1 83.75(17) . . ?
N1 C3 C4 124.3(5) . . ?
C3 C4 C5 120.3(6) . . ?
C6 C5 C4 117.5(6) . . ?
C5 C6 C7 135.7(6) . . ?
C5 C6 C9 117.9(5) . . ?
C7 C6 C9 106.3(5) . . ?
C8 C7 C6 107.4(5) . . ?
C7 C8 N2 110.2(5) . . ?
N1 C9 N2 127.0(5) . . ?
N1 C9 C6 125.0(5) . . ?
N2 C9 C6 107.9(5) . . ?
N3 C10 C11 124.7(5) . . ?
C10 C11 C12 120.4(6) . . ?
C11 C12 C13 118.0(6) . . ?
C12 C13 C16 118.0(5) . . ?
C12 C13 C14 135.6(5) . . ?
C16 C13 C14 106.4(5) . . ?
C15 C14 C13 106.5(5) . . ?
C14 C15 N4 111.4(5) . . ?
N3 C16 N4 126.9(5) . . ?
N3 C16 C13 124.5(5) . . ?
N4 C16 C13 108.5(4) . . ?
N2 C17 C18 113.4(5) . . ?
C19 C18 C17 115.7(5) . . ?
N4 C19 C18 113.3(5) . . ?
C9 N1 C3 114.9(5) . . ?
C9 N1 Pt1 126.7(4) . . ?
C3 N1 Pt1 115.4(4) . . ?
C9 N2 C8 108.1(5) . . ?
C9 N2 C17 128.1(4) . . ?
C8 N2 C17 122.1(5) . . ?
C16 N3 C10 114.2(5) . . ?
C16 N3 Pt1 126.2(4) . . ?
C10 N3 Pt1 116.9(3) . . ?
C16 N4 C15 107.1(5) . . ?
C16 N4 C19 129.6(4) . . ?
C15 N4 C19 122.3(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 C2 2.023(6) . ?
Pt1 C1 2.025(5) . ?
Pt1 N3 2.150(4) . ?
Pt1 N1 2.159(5) . ?
C3 N1 1.349(7) . ?
C3 C4 1.384(8) . ?
C4 C5 1.394(8) . ?
C5 C6 1.384(8) . ?
C6 C7 1.420(8) . ?
C6 C9 1.427(8) . ?
C7 C8 1.352(9) . ?
C8 N2 1.388(7) . ?
C9 N1 1.344(6) . ?
C9 N2 1.362(7) . ?
C10 N3 1.356(7) . ?
C10 C11 1.371(8) . ?
C11 C12 1.372(8) . ?
C12 C13 1.384(8) . ?
C13 C16 1.420(8) . ?
C13 C14 1.423(8) . ?
C14 C15 1.349(9) . ?
C15 N4 1.383(6) . ?
C16 N3 1.354(6) . ?
C16 N4 1.363(7) . ?
C17 N2 1.457(7) . ?
C17 C18 1.538(8) . ?
C18 C19 1.510(8) . ?
C19 N4 1.460(7) . ?
