#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:29:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179751 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/47/7004797.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_7004797
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            'C29 H26 N4 Pt'
_chemical_formula_weight         625.63
_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                73.3860(10)
_cell_angle_beta                 89.3110(10)
_cell_angle_gamma                69.1100(10)
_cell_formula_units_Z            2
_cell_length_a                   8.27880(10)
_cell_length_b                   10.28780(10)
_cell_length_c                   15.4456(3)
_cell_measurement_reflns_used    6651
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.22
_cell_volume                     1171.77(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0293
_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       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10077
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    6.013
_exptl_absorpt_correction_T_max  0.3793
_exptl_absorpt_correction_T_min  0.3793
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.314
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0210P)²+0.9800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0461
_reflns_number_gt                4264
_reflns_number_total             4573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813501k.txt
_cod_data_source_block           zs192
_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_sg_symbol_H-M      P-1
_cod_database_code               7004797
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 0.175147(15) 0.127810(13) 0.749796(8) 0.01952(5) Uani 1 1 d . . .
N1 N 0.3619(4) 0.0118(3) 0.86691(18) 0.0233(6) Uani 1 1 d . . .
N2 N 0.6078(3) 0.0680(3) 0.80378(18) 0.0231(6) Uani 1 1 d . . .
N3 N 0.3180(3) -0.0650(3) 0.71094(18) 0.0225(6) Uani 1 1 d . . .
N4 N 0.5349(4) 0.0065(3) 0.62316(18) 0.0246(6) Uani 1 1 d . . .
C1 C 0.3205(5) -0.0780(4) 0.9382(2) 0.0271(7) Uani 1 1 d . . .
H1A H 0.2011 -0.0627 0.9434 0.032 Uiso 1 1 calc R . .
C2 C 0.4423(5) -0.1916(4) 1.0044(2) 0.0307(8) Uani 1 1 d . . .
H2A H 0.4046 -0.2504 1.0534 0.037 Uiso 1 1 calc R . .
C3 C 0.6181(5) -0.2200(4) 0.9998(2) 0.0304(8) Uani 1 1 d . . .
H3A H 0.7026 -0.2989 1.0440 0.036 Uiso 1 1 calc R . .
C4 C 0.6660(4) -0.1290(4) 0.9284(2) 0.0258(7) Uani 1 1 d . . .
C5 C 0.8258(4) -0.1165(4) 0.8993(2) 0.0297(8) Uani 1 1 d . . .
H5A H 0.9393 -0.1800 0.9267 0.036 Uiso 1 1 calc R . .
C6 C 0.7853(4) 0.0023(4) 0.8257(2) 0.0280(8) Uani 1 1 d . . .
H6A H 0.8680 0.0362 0.7932 0.034 Uiso 1 1 calc R . .
C7 C 0.5329(4) -0.0128(4) 0.8658(2) 0.0217(7) Uani 1 1 d . . .
C8 C 0.5237(4) 0.2170(4) 0.7431(2) 0.0254(7) Uani 1 1 d . . .
H8A H 0.5672 0.2826 0.7634 0.030 Uiso 1 1 calc R . .
H8B H 0.3970 0.2494 0.7481 0.030 Uiso 1 1 calc R . .
C9 C 0.5551(4) 0.2319(4) 0.6441(2) 0.0265(7) Uani 1 1 d . . .
H9A H 0.5190 0.3370 0.6106 0.032 Uiso 1 1 calc R . .
H9B H 0.6815 0.1863 0.6410 0.032 Uiso 1 1 calc R . .
C10 C 0.4629(4) 0.1653(4) 0.5958(2) 0.0250(7) Uani 1 1 d . . .
H10A H 0.3390 0.1979 0.6073 0.030 Uiso 1 1 calc R . .
H10B H 0.4679 0.2027 0.5296 0.030 Uiso 1 1 calc R . .
C11 C 0.2797(5) -0.1839(4) 0.7511(2) 0.0291(8) Uani 1 1 d . . .
H11A H 0.1736 -0.1692 0.7782 0.035 Uiso 1 1 calc R . .
C12 C 0.3826(5) -0.3245(4) 0.7558(3) 0.0344(8) Uani 1 1 d . . .
H12A H 0.3465 -0.4026 0.7853 0.041 Uiso 1 1 calc R . .
C13 C 0.5399(5) -0.3529(4) 0.7173(2) 0.0327(8) Uani 1 1 d . . .
H13A H 0.6143 -0.4497 0.7213 0.039 Uiso 1 1 calc R . .
C14 C 0.5830(4) -0.2347(4) 0.6732(2) 0.0256(7) Uani 1 1 d . . .
C15 C 0.7243(5) -0.2156(4) 0.6249(2) 0.0323(8) Uani 1 1 d . . .
H15A H 0.8235 -0.2904 0.6150 0.039 Uiso 1 1 calc R . .
C16 C 0.6905(5) -0.0706(4) 0.5957(2) 0.0310(8) Uani 1 1 d . . .
H16A H 0.7637 -0.0273 0.5609 0.037 Uiso 1 1 calc R . .
C17 C 0.4664(4) -0.0928(4) 0.6705(2) 0.0229(7) Uani 1 1 d . . .
C18 C 0.0096(4) 0.2255(4) 0.6357(2) 0.0219(7) Uani 1 1 d . . .
C19 C -0.0004(4) 0.1483(4) 0.5759(2) 0.0298(8) Uani 1 1 d . . .
H19A H 0.0665 0.0467 0.5921 0.036 Uiso 1 1 calc R . .
C20 C -0.1051(5) 0.2147(4) 0.4930(2) 0.0347(9) Uani 1 1 d . . .
H20A H -0.1070 0.1576 0.4546 0.042 Uiso 1 1 calc R . .
C21 C -0.2042(5) 0.3598(4) 0.4664(2) 0.0362(9) Uani 1 1 d . . .
H21A H -0.2749 0.4048 0.4100 0.043 Uiso 1 1 calc R . .
C22 C -0.1986(6) 0.4399(5) 0.5242(3) 0.0515(12) Uani 1 1 d . . .
H22A H -0.2669 0.5412 0.5073 0.062 Uiso 1 1 calc R . .
C23 C -0.0947(5) 0.3742(4) 0.6060(3) 0.0394(9) Uani 1 1 d . . .
H23A H -0.0942 0.4325 0.6438 0.047 Uiso 1 1 calc R . .
C24 C 0.0552(4) 0.2891(4) 0.8030(2) 0.0232(7) Uani 1 1 d . . .
C25 C -0.0535(4) 0.2733(4) 0.8719(2) 0.0277(7) Uani 1 1 d . . .
H25A H -0.0757 0.1854 0.8912 0.033 Uiso 1 1 calc R . .
C26 C -0.1306(5) 0.3808(4) 0.9134(2) 0.0326(8) Uani 1 1 d . . .
H26A H -0.2041 0.3657 0.9599 0.039 Uiso 1 1 calc R . .
C27 C -0.1003(5) 0.5095(4) 0.8871(3) 0.0363(9) Uani 1 1 d . . .
H27A H -0.1516 0.5830 0.9156 0.044 Uiso 1 1 calc R . .
C28 C 0.0056(5) 0.5298(4) 0.8187(3) 0.0340(8) Uani 1 1 d . . .
H28A H 0.0268 0.6181 0.7998 0.041 Uiso 1 1 calc R . .
C29 C 0.0809(4) 0.4224(4) 0.7777(2) 0.0264(7) Uani 1 1 d . . .
H29A H 0.1528 0.4392 0.7307 0.032 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
C24 Pt1 C18 92.56(13) . . ?
C24 Pt1 N1 91.61(11) . . ?
C18 Pt1 N1 175.82(11) . . ?
C24 Pt1 N3 172.24(11) . . ?
C18 Pt1 N3 94.62(12) . . ?
N1 Pt1 N3 81.24(10) . . ?
C7 N1 C1 114.8(3) . . ?
C7 N1 Pt1 124.2(2) . . ?
C1 N1 Pt1 118.0(2) . . ?
C7 N2 C6 107.3(3) . . ?
C7 N2 C8 127.7(3) . . ?
C6 N2 C8 122.8(3) . . ?
C17 N3 C11 114.4(3) . . ?
C17 N3 Pt1 127.9(2) . . ?
C11 N3 Pt1 115.5(2) . . ?
C17 N4 C16 107.4(3) . . ?
C17 N4 C10 130.3(3) . . ?
C16 N4 C10 122.1(3) . . ?
N1 C1 C2 123.8(3) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C2 C3 C4 117.3(3) . . ?
C2 C3 H3A 121.3 . . ?
C4 C3 H3A 121.3 . . ?
C3 C4 C7 118.2(3) . . ?
C3 C4 C5 135.8(3) . . ?
C7 C4 C5 106.0(3) . . ?
C6 C5 C4 107.2(3) . . ?
C6 C5 H5A 126.4 . . ?
C4 C5 H5A 126.4 . . ?
C5 C6 N2 110.9(3) . . ?
C5 C6 H6A 124.5 . . ?
N2 C6 H6A 124.5 . . ?
N1 C7 N2 126.3(3) . . ?
N1 C7 C4 125.1(3) . . ?
N2 C7 C4 108.6(3) . . ?
N2 C8 C9 113.5(3) . . ?
N2 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N2 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C8 116.1(3) . . ?
C10 C9 H9A 108.3 . . ?
C8 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
C8 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
N4 C10 C9 114.2(3) . . ?
N4 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
N4 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N3 C11 C12 124.9(3) . . ?
N3 C11 H11A 117.6 . . ?
C12 C11 H11A 117.6 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C14 C13 C12 117.2(3) . . ?
C14 C13 H13A 121.4 . . ?
C12 C13 H13A 121.4 . . ?
C13 C14 C15 135.0(3) . . ?
C13 C14 C17 118.5(3) . . ?
C15 C14 C17 106.6(3) . . ?
C16 C15 C14 106.8(3) . . ?
C16 C15 H15A 126.6 . . ?
C14 C15 H15A 126.6 . . ?
C15 C16 N4 111.1(3) . . ?
C15 C16 H16A 124.5 . . ?
N4 C16 H16A 124.5 . . ?
N3 C17 N4 127.1(3) . . ?
N3 C17 C14 124.7(3) . . ?
N4 C17 C14 108.2(3) . . ?
C19 C18 C23 114.4(3) . . ?
C19 C18 Pt1 121.1(3) . . ?
C23 C18 Pt1 124.4(3) . . ?
C18 C19 C20 122.7(3) . . ?
C18 C19 H19A 118.7 . . ?
C20 C19 H19A 118.7 . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C20 C21 C22 117.9(3) . . ?
C20 C21 H21A 121.1 . . ?
C22 C21 H21A 121.1 . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C22 C23 C18 122.9(4) . . ?
C22 C23 H23A 118.5 . . ?
C18 C23 H23A 118.5 . . ?
C25 C24 C29 115.4(3) . . ?
C25 C24 Pt1 121.7(2) . . ?
C29 C24 Pt1 122.9(2) . . ?
C26 C25 C24 122.7(3) . . ?
C26 C25 H25A 118.6 . . ?
C24 C25 H25A 118.6 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C28 119.1(3) . . ?
C26 C27 H27A 120.5 . . ?
C28 C27 H27A 120.5 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28A 119.8 . . ?
C27 C28 H28A 119.8 . . ?
C28 C29 C24 122.4(3) . . ?
C28 C29 H29A 118.8 . . ?
C24 C29 H29A 118.8 . . ?
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 C24 2.000(3) . ?
Pt1 C18 2.014(3) . ?
Pt1 N1 2.146(3) . ?
Pt1 N3 2.164(3) . ?
N1 C7 1.347(4) . ?
N1 C1 1.349(4) . ?
N2 C7 1.375(4) . ?
N2 C6 1.380(4) . ?
N2 C8 1.464(4) . ?
N3 C17 1.346(4) . ?
N3 C11 1.349(4) . ?
N4 C17 1.370(4) . ?
N4 C16 1.385(4) . ?
N4 C10 1.455(4) . ?
C1 C2 1.389(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.384(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.384(5) . ?
C3 H3A 0.9500 . ?
C4 C7 1.415(4) . ?
C4 C5 1.429(5) . ?
C5 C6 1.350(5) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C8 C9 1.522(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.513(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.374(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.394(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.379(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.422(5) . ?
C14 C17 1.423(5) . ?
C15 C16 1.352(5) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C18 C19 1.400(5) . ?
C18 C23 1.401(5) . ?
C19 C20 1.401(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.362(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.388(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.385(5) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C25 1.396(5) . ?
C24 C29 1.406(5) . ?
C25 C26 1.391(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.381(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.382(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.382(5) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
