#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:31:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179752 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/48/7004802.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_7004802
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            'C32 H24 N4 Pt'
_chemical_formula_weight         659.64
_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                103.297(4)
_cell_angle_beta                 96.241(4)
_cell_angle_gamma                115.883(3)
_cell_formula_units_Z            2
_cell_length_a                   10.778(2)
_cell_length_b                   9.984(2)
_cell_length_c                   13.777(3)
_cell_measurement_temperature    298(2)
_cell_volume                     1260.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0977
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8109
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    5.595
_exptl_absorpt_correction_T_max  0.2846
_exptl_absorpt_correction_T_min  0.2131
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         3.384
_refine_diff_density_min         -2.846
_refine_diff_density_rms         0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0775
_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)+(0.1730P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2071
_refine_ls_wR_factor_ref         0.2089
_reflns_number_gt                4587
_reflns_number_total             4909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813501k.txt
_cod_data_source_block           sdt36
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_cell_volume        1260.4(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004802
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 0.53016(3) 0.72411(3) 0.19734(2) 0.0338(2) Uani 1 1 d . . .
N1 N 0.8842(10) 1.0063(10) 0.3186(7) 0.0468(19) Uani 1 1 d . . .
N2 N 0.7331(10) 0.8064(11) 0.1571(7) 0.0412(19) Uani 1 1 d . . .
N3 N 0.4761(9) 1.0610(9) 0.2146(6) 0.0419(17) Uani 1 1 d . . .
N4 N 0.4393(9) 0.8114(11) 0.0957(6) 0.0363(17) Uani 1 1 d . . .
C1 C 1.0233(12) 1.0634(13) 0.3727(10) 0.057(3) Uani 1 1 d . . .
H1A H 1.0651 1.1356 0.4381 0.069 Uiso 1 1 calc R . .
C2 C 1.0898(11) 0.9958(15) 0.3136(10) 0.061(3) Uani 1 1 d . . .
H2A H 1.1827 1.0140 0.3318 0.073 Uiso 1 1 calc R . .
C3 C 0.9884(12) 0.8936(14) 0.2201(10) 0.056(3) Uani 1 1 d . . .
C4 C 0.9869(13) 0.7942(16) 0.1309(10) 0.060(3) Uani 1 1 d . . .
H4A H 1.0674 0.7841 0.1232 0.072 Uiso 1 1 calc R . .
C5 C 0.8626(14) 0.7092(15) 0.0527(9) 0.057(3) Uani 1 1 d . . .
H5A H 0.8614 0.6489 -0.0103 0.068 Uiso 1 1 calc R . .
C6 C 0.7404(13) 0.7159(14) 0.0702(8) 0.045(2) Uani 1 1 d . . .
H6A H 0.6575 0.6538 0.0184 0.054 Uiso 1 1 calc R . .
C7 C 0.8620(11) 0.8990(12) 0.2271(8) 0.044(2) Uani 1 1 d . . .
C8 C 0.4132(12) 1.1551(12) 0.2101(8) 0.048(2) Uani 1 1 d . . .
H8A H 0.4320 1.2430 0.2633 0.058 Uiso 1 1 calc R . .
C9 C 0.3227(13) 1.1037(13) 0.1199(9) 0.053(3) Uani 1 1 d . . .
H9A H 0.2700 1.1495 0.0991 0.064 Uiso 1 1 calc R . .
C10 C 0.3213(12) 0.9651(13) 0.0606(9) 0.044(2) Uani 1 1 d . . .
C11 C 0.2445(13) 0.8535(14) -0.0346(8) 0.052(2) Uani 1 1 d . . .
H11A H 0.1762 0.8616 -0.0767 0.063 Uiso 1 1 calc R . .
C12 C 0.2728(13) 0.7326(14) -0.0640(8) 0.055(3) Uani 1 1 d . . .
H12A H 0.2262 0.6596 -0.1289 0.066 Uiso 1 1 calc R . .
C13 C 0.3690(12) 0.7148(12) -0.0003(8) 0.047(2) Uani 1 1 d . . .
H13A H 0.3861 0.6312 -0.0252 0.057 Uiso 1 1 calc R . .
C14 C 0.4188(10) 0.9402(11) 0.1224(7) 0.0371(19) Uani 1 1 d . . .
C15 C 0.6769(15) 1.1383(17) 0.4742(9) 0.068(3) Uani 1 1 d . . .
H15A H 0.6753 1.1722 0.5427 0.081 Uiso 1 1 calc R . .
C16 C 0.7800(14) 1.1036(16) 0.4522(10) 0.058(3) Uani 1 1 d . . .
H16A H 0.8469 1.1104 0.5044 0.070 Uiso 1 1 calc R . .
C17 C 0.7851(12) 1.0570(12) 0.3491(8) 0.046(2) Uani 1 1 d . . .
C18 C 0.6929(10) 1.0599(10) 0.2734(7) 0.0406(19) Uani 1 1 d . . .
H18A H 0.7060 1.0457 0.2069 0.049 Uiso 1 1 calc R . .
C19 C 0.5815(12) 1.0838(10) 0.2955(7) 0.043(2) Uani 1 1 d . . .
C20 C 0.5731(14) 1.1252(14) 0.3984(9) 0.059(3) Uani 1 1 d . . .
H20A H 0.4993 1.1433 0.4151 0.071 Uiso 1 1 calc R . .
C21 C 0.3410(9) 0.6131(11) 0.2266(7) 0.0321(18) Uani 1 1 d . . .
C22 C 0.2483(12) 0.6781(12) 0.2459(8) 0.047(2) Uani 1 1 d . . .
H22A H 0.2764 0.7802 0.2453 0.056 Uiso 1 1 calc R . .
C23 C 0.1193(13) 0.5947(17) 0.2652(12) 0.062(3) Uani 1 1 d . . .
H23A H 0.0618 0.6413 0.2770 0.074 Uiso 1 1 calc R . .
C24 C 0.0715(14) 0.4414(15) 0.2676(11) 0.062(3) Uani 1 1 d . . .
H24A H -0.0144 0.3877 0.2841 0.074 Uiso 1 1 calc R . .
C25 C 0.1543(12) 0.3720(13) 0.2450(10) 0.059(3) Uani 1 1 d . . .
H25A H 0.1216 0.2676 0.2414 0.071 Uiso 1 1 calc R . .
C26 C 0.2867(11) 0.4565(12) 0.2275(8) 0.047(2) Uani 1 1 d . . .
H26A H 0.3424 0.4078 0.2158 0.056 Uiso 1 1 calc R . .
C27 C 0.6116(11) 0.6519(11) 0.2985(8) 0.0348(19) Uani 1 1 d . . .
C28 C 0.5879(12) 0.6709(13) 0.3971(8) 0.050(2) Uani 1 1 d . . .
H28A H 0.5283 0.7129 0.4140 0.060 Uiso 1 1 calc R . .
C29 C 0.6493(12) 0.6300(13) 0.4711(8) 0.052(2) Uani 1 1 d . . .
H29A H 0.6377 0.6537 0.5378 0.062 Uiso 1 1 calc R . .
C30 C 0.7261(13) 0.5555(13) 0.4465(9) 0.055(3) Uani 1 1 d . . .
H30A H 0.7643 0.5240 0.4950 0.067 Uiso 1 1 calc R . .
C31 C 0.7468(15) 0.5270(16) 0.3483(12) 0.058(3) Uani 1 1 d . . .
H31A H 0.7986 0.4752 0.3303 0.069 Uiso 1 1 calc R . .
C32 C 0.6913(13) 0.5749(13) 0.2767(9) 0.050(2) Uani 1 1 d . . .
H32A H 0.7075 0.5551 0.2112 0.060 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'
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
C21 Pt1 C27 89.3(4) . . ?
C21 Pt1 N2 170.4(4) . . ?
C27 Pt1 N2 86.1(4) . . ?
C21 Pt1 N4 89.2(4) . . ?
C27 Pt1 N4 176.3(3) . . ?
N2 Pt1 N4 95.9(3) . . ?
C7 N1 C1 107.5(10) . . ?
C7 N1 C17 125.8(9) . . ?
C1 N1 C17 126.6(10) . . ?
C6 N2 C7 113.2(10) . . ?
C6 N2 Pt1 116.9(7) . . ?
C7 N2 Pt1 124.3(7) . . ?
C8 N3 C14 107.6(8) . . ?
C8 N3 C19 127.1(8) . . ?
C14 N3 C19 125.3(8) . . ?
C13 N4 C14 114.1(9) . . ?
C13 N4 Pt1 117.1(7) . . ?
C14 N4 Pt1 127.3(7) . . ?
C2 C1 N1 109.4(11) . . ?
C1 C2 C3 106.7(10) . . ?
C4 C3 C7 117.2(11) . . ?
C4 C3 C2 135.6(12) . . ?
C7 C3 C2 107.2(11) . . ?
C3 C4 C5 118.9(12) . . ?
C6 C5 C4 119.1(11) . . ?
N2 C6 C5 124.9(11) . . ?
N1 C7 N2 124.5(10) . . ?
N1 C7 C3 109.1(10) . . ?
N2 C7 C3 126.2(11) . . ?
C9 C8 N3 111.3(9) . . ?
C8 C9 C10 107.3(10) . . ?
C11 C10 C14 117.7(10) . . ?
C11 C10 C9 135.4(11) . . ?
C14 C10 C9 106.7(10) . . ?
C12 C11 C10 117.7(10) . . ?
C11 C12 C13 121.8(10) . . ?
N4 C13 C12 123.8(10) . . ?
N4 C14 N3 128.3(9) . . ?
N4 C14 C10 124.4(9) . . ?
N3 C14 C10 107.1(9) . . ?
C16 C15 C20 122.1(12) . . ?
C15 C16 C17 119.0(11) . . ?
C18 C17 C16 119.8(11) . . ?
C18 C17 N1 117.7(9) . . ?
C16 C17 N1 122.5(10) . . ?
C19 C18 C17 120.3(9) . . ?
C18 C19 N3 119.2(8) . . ?
C18 C19 C20 119.3(10) . . ?
N3 C19 C20 121.5(10) . . ?
C15 C20 C19 118.7(12) . . ?
C26 C21 C22 114.3(8) . . ?
C26 C21 Pt1 120.7(7) . . ?
C22 C21 Pt1 125.0(8) . . ?
C23 C22 C21 121.9(10) . . ?
C22 C23 C24 121.7(12) . . ?
C25 C24 C23 118.4(12) . . ?
C24 C25 C26 120.4(11) . . ?
C25 C26 C21 123.3(10) . . ?
C32 C27 C28 114.7(10) . . ?
C32 C27 Pt1 123.8(8) . . ?
C28 C27 Pt1 121.5(8) . . ?
C29 C28 C27 122.9(11) . . ?
C30 C29 C28 120.1(11) . . ?
C29 C30 C31 119.0(10) . . ?
C32 C31 C30 120.4(12) . . ?
C31 C32 C27 122.5(12) . . ?
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 C21 1.990(9) . ?
Pt1 C27 1.996(10) . ?
Pt1 N2 2.161(9) . ?
Pt1 N4 2.165(8) . ?
N1 C7 1.373(15) . ?
N1 C1 1.394(14) . ?
N1 C17 1.429(15) . ?
N2 C6 1.358(15) . ?
N2 C7 1.375(14) . ?
N3 C8 1.385(13) . ?
N3 C14 1.387(12) . ?
N3 C19 1.402(13) . ?
N4 C13 1.345(13) . ?
N4 C14 1.374(13) . ?
C1 C2 1.39(2) . ?
C2 C3 1.418(18) . ?
C3 C4 1.384(19) . ?
C3 C7 1.400(16) . ?
C4 C5 1.397(18) . ?
C5 C6 1.391(17) . ?
C8 C9 1.329(17) . ?
C9 C10 1.429(15) . ?
C10 C11 1.391(17) . ?
C10 C14 1.422(15) . ?
C11 C12 1.356(17) . ?
C12 C13 1.382(16) . ?
C15 C16 1.34(2) . ?
C15 C20 1.384(18) . ?
C16 C17 1.404(17) . ?
C17 C18 1.375(14) . ?
C18 C19 1.374(15) . ?
C19 C20 1.407(15) . ?
C21 C26 1.413(14) . ?
C21 C22 1.427(14) . ?
C22 C23 1.367(17) . ?
C23 C24 1.396(18) . ?
C24 C25 1.369(19) . ?
C25 C26 1.386(15) . ?
C27 C32 1.394(15) . ?
C27 C28 1.395(15) . ?
C28 C29 1.387(16) . ?
C29 C30 1.355(18) . ?
C30 C31 1.380(19) . ?
C31 C32 1.378(17) . ?
