#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:31:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179752 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/48/7004801.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_7004801
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            'C20 H24 N4 Pt'
_chemical_formula_weight         515.52
_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                82.4630(10)
_cell_angle_beta                 85.1300(10)
_cell_angle_gamma                83.6180(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0310(7)
_cell_length_b                   10.7070(8)
_cell_length_c                   13.8631(11)
_cell_measurement_temperature    180(2)
_cell_volume                     1171.44(16)
_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      180(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7432
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    5.997
_exptl_absorpt_correction_T_max  0.3801
_exptl_absorpt_correction_T_min  0.2663
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light yello'
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
Disordered THF solvent molcules were removed by squeeze.
;
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0160P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0407
_reflns_number_gt                4131
_reflns_number_total             4542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813501k.txt
_cod_data_source_block           zs123
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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               7004801
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 0.031347(16) 0.139313(10) 0.292349(9) 0.02217(4) Uani 1 1 d . . .
N1 N 0.0181(3) 0.3413(2) 0.29564(19) 0.0272(6) Uani 1 1 d . . .
N2 N -0.1693(4) 0.3816(2) 0.4397(2) 0.0299(7) Uani 1 1 d . . .
N3 N -0.0904(3) 0.1648(2) 0.15669(18) 0.0238(6) Uani 1 1 d . . .
N4 N -0.3853(4) 0.1430(3) 0.20871(19) 0.0301(6) Uani 1 1 d . . .
C1 C 0.1132(5) 0.4011(3) 0.2237(2) 0.0334(8) Uani 1 1 d . . .
H1A H 0.1752 0.3516 0.1782 0.040 Uiso 1 1 calc R . .
C2 C 0.1274(5) 0.5312(3) 0.2110(3) 0.0394(9) Uani 1 1 d . . .
H2A H 0.1963 0.5676 0.1580 0.047 Uiso 1 1 calc R . .
C3 C 0.0413(5) 0.6064(3) 0.2756(3) 0.0385(9) Uani 1 1 d . . .
H3A H 0.0493 0.6950 0.2681 0.046 Uiso 1 1 calc R . .
C4 C -0.0569(5) 0.5497(3) 0.3516(3) 0.0318(8) Uani 1 1 d . . .
C5 C -0.1602(5) 0.5928(3) 0.4312(3) 0.0401(10) Uani 1 1 d . . .
H5A H -0.1799 0.6776 0.4460 0.048 Uiso 1 1 calc R . .
C6 C -0.2254(5) 0.4908(3) 0.4820(3) 0.0381(9) Uani 1 1 d . . .
H6A H -0.2996 0.4934 0.5390 0.046 Uiso 1 1 calc R . .
C7 C -0.0647(4) 0.4165(3) 0.3592(2) 0.0269(8) Uani 1 1 d . . .
C8 C 0.0135(5) 0.1760(3) 0.0748(2) 0.0323(8) Uani 1 1 d . . .
H8A H 0.1287 0.1826 0.0821 0.039 Uiso 1 1 calc R . .
C9 C -0.0354(5) 0.1787(3) -0.0188(2) 0.0358(9) Uani 1 1 d . . .
H9A H 0.0454 0.1863 -0.0729 0.043 Uiso 1 1 calc R . .
C10 C -0.2013(5) 0.1705(3) -0.0337(3) 0.0367(9) Uani 1 1 d . . .
H10A H -0.2366 0.1725 -0.0976 0.044 Uiso 1 1 calc R . .
C11 C -0.3143(4) 0.1592(3) 0.0466(2) 0.0299(8) Uani 1 1 d . . .
C12 C -0.4892(5) 0.1487(3) 0.0624(3) 0.0403(9) Uani 1 1 d . . .
H12A H -0.5656 0.1486 0.0137 0.048 Uiso 1 1 calc R . .
C13 C -0.5263(5) 0.1390(3) 0.1596(3) 0.0416(9) Uani 1 1 d . . .
H13A H -0.6355 0.1305 0.1902 0.050 Uiso 1 1 calc R . .
C14 C -0.2506(4) 0.1559(3) 0.1405(2) 0.0269(8) Uani 1 1 d . . .
C15 C -0.3838(5) 0.1349(3) 0.3151(2) 0.0313(8) Uani 1 1 d . . .
H15A H -0.2687 0.1056 0.3344 0.038 Uiso 1 1 calc R . .
H15B H -0.4590 0.0716 0.3460 0.038 Uiso 1 1 calc R . .
C16 C -0.4400(5) 0.2611(3) 0.3520(2) 0.0334(8) Uani 1 1 d . . .
H16A H -0.5610 0.2841 0.3430 0.040 Uiso 1 1 calc R . .
H16B H -0.3768 0.3279 0.3141 0.040 Uiso 1 1 calc R . .
C17 C -0.4093(4) 0.2533(3) 0.4603(2) 0.0361(9) Uani 1 1 d . . .
H17A H -0.4783 0.3241 0.4883 0.043 Uiso 1 1 calc R . .
H17B H -0.4468 0.1732 0.4947 0.043 Uiso 1 1 calc R . .
C18 C -0.2262(4) 0.2589(3) 0.4783(2) 0.0331(8) Uani 1 1 d . . .
H18A H -0.2124 0.2430 0.5493 0.040 Uiso 1 1 calc R . .
H18B H -0.1556 0.1915 0.4469 0.040 Uiso 1 1 calc R . .
C19 C 0.1650(4) 0.1040(3) 0.4128(2) 0.0280(8) Uani 1 1 d . . .
H19A H 0.0933 0.0701 0.4687 0.042 Uiso 1 1 calc R . .
H19B H 0.2043 0.1829 0.4266 0.042 Uiso 1 1 calc R . .
H19C H 0.2618 0.0422 0.4013 0.042 Uiso 1 1 calc R . .
C20 C 0.0535(5) -0.0505(3) 0.2859(2) 0.0322(8) Uani 1 1 d . . .
H20A H -0.0016 -0.0929 0.3450 0.048 Uiso 1 1 calc R . .
H20B H 0.1727 -0.0825 0.2809 0.048 Uiso 1 1 calc R . .
H20C H 0.0002 -0.0676 0.2286 0.048 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
C19 Pt1 C20 88.13(13) . . ?
C19 Pt1 N1 91.72(11) . . ?
C20 Pt1 N1 177.54(12) . . ?
C19 Pt1 N3 174.07(11) . . ?
C20 Pt1 N3 88.13(11) . . ?
N1 Pt1 N3 91.82(9) . . ?
C1 N1 C7 115.0(3) . . ?
C1 N1 Pt1 113.8(2) . . ?
C7 N1 Pt1 131.2(2) . . ?
C7 N2 C6 107.1(3) . . ?
C7 N2 C18 130.8(2) . . ?
C6 N2 C18 122.0(3) . . ?
C14 N3 C8 114.0(3) . . ?
C14 N3 Pt1 130.0(2) . . ?
C8 N3 Pt1 115.4(2) . . ?
C13 N4 C14 108.0(3) . . ?
C13 N4 C15 124.6(3) . . ?
C14 N4 C15 127.4(3) . . ?
N1 C1 C2 124.6(3) . . ?
C3 C2 C1 119.7(3) . . ?
C2 C3 C4 118.2(3) . . ?
C3 C4 C5 134.9(3) . . ?
C3 C4 C7 118.5(3) . . ?
C5 C4 C7 106.6(3) . . ?
C6 C5 C4 107.2(3) . . ?
C5 C6 N2 110.9(3) . . ?
N1 C7 N2 127.8(3) . . ?
N1 C7 C4 124.0(3) . . ?
N2 C7 C4 108.2(3) . . ?
N3 C8 C9 124.8(3) . . ?
C10 C9 C8 120.1(3) . . ?
C11 C10 C9 118.2(3) . . ?
C10 C11 C12 135.5(3) . . ?
C10 C11 C14 117.4(3) . . ?
C12 C11 C14 107.1(3) . . ?
C13 C12 C11 106.9(3) . . ?
C12 C13 N4 111.2(3) . . ?
N3 C14 N4 127.7(3) . . ?
N3 C14 C11 125.5(3) . . ?
N4 C14 C11 106.8(3) . . ?
N4 C15 C16 112.2(3) . . ?
C15 C16 C17 110.1(3) . . ?
C18 C17 C16 113.3(3) . . ?
N2 C18 C17 111.6(3) . . ?
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 C19 2.033(3) . ?
Pt1 C20 2.034(3) . ?
Pt1 N1 2.160(2) . ?
Pt1 N3 2.165(3) . ?
N1 C1 1.341(4) . ?
N1 C7 1.354(4) . ?
N2 C7 1.376(4) . ?
N2 C6 1.389(4) . ?
N2 C18 1.459(4) . ?
N3 C14 1.340(4) . ?
N3 C8 1.351(4) . ?
N4 C13 1.377(4) . ?
N4 C14 1.382(4) . ?
N4 C15 1.467(4) . ?
C1 C2 1.397(4) . ?
C2 C3 1.374(5) . ?
C3 C4 1.378(5) . ?
C4 C5 1.418(5) . ?
C4 C7 1.424(4) . ?
C5 C6 1.351(5) . ?
C8 C9 1.384(5) . ?
C9 C10 1.380(5) . ?
C10 C11 1.377(5) . ?
C11 C12 1.417(5) . ?
C11 C14 1.433(4) . ?
C12 C13 1.349(5) . ?
C15 C16 1.516(4) . ?
C16 C17 1.531(5) . ?
C17 C18 1.521(5) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.022 0.500 0.000 317.0 86.2
