#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:29:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179751 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/47/7004798.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_7004798
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            'C30 H28 N4 Pt'
_chemical_formula_weight         639.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.140(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0677(16)
_cell_length_b                   10.5124(12)
_cell_length_c                   19.077(2)
_cell_measurement_temperature    180(2)
_cell_volume                     2475.8(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16791
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    5.694
_exptl_absorpt_correction_T_max  0.5998
_exptl_absorpt_correction_T_min  0.3955
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.784
_refine_diff_density_min         -1.456
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0384
_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)+(0.0494P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                3812
_reflns_number_total             5408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813501k.txt
_cod_data_source_block           joy1
_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      P2(1)/n
_cod_database_code               7004798
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.005245(19) 0.45170(2) 0.231902(13) 0.04218(9) Uani 1 1 d . . .
N1 N 0.1188(4) 0.5553(5) 0.3249(3) 0.0522(13) Uani 1 1 d . . .
N2 N 0.0059(5) 0.6479(5) 0.3911(3) 0.0501(13) Uani 1 1 d . . .
N3 N 0.0325(4) 0.2796(5) 0.2977(3) 0.0456(12) Uani 1 1 d . . .
N4 N -0.1443(4) 0.2211(4) 0.3050(3) 0.0419(11) Uani 1 1 d . . .
C1 C 0.2211(6) 0.5554(7) 0.3228(5) 0.070(2) Uani 1 1 d . . .
H1A H 0.2367 0.5062 0.2857 0.084 Uiso 1 1 calc R . .
C2 C 0.3045(6) 0.6242(8) 0.3724(6) 0.086(3) Uani 1 1 d . . .
H2A H 0.3754 0.6203 0.3692 0.104 Uiso 1 1 calc R . .
C3 C 0.2848(7) 0.6973(8) 0.4257(5) 0.085(3) Uani 1 1 d . . .
H3A H 0.3417 0.7454 0.4591 0.102 Uiso 1 1 calc R . .
C4 C 0.1825(6) 0.7012(7) 0.4312(4) 0.064(2) Uani 1 1 d . . .
C5 C 0.1310(7) 0.7644(7) 0.4755(4) 0.068(2) Uani 1 1 d . . .
H5A H 0.1645 0.8206 0.5154 0.081 Uiso 1 1 calc R . .
C6 C 0.0255(6) 0.7308(6) 0.4509(4) 0.0570(18) Uani 1 1 d . . .
H6A H -0.0275 0.7595 0.4715 0.068 Uiso 1 1 calc R . .
C7 C 0.1021(5) 0.6279(5) 0.3780(3) 0.0454(15) Uani 1 1 d . . .
C8 C 0.1333(5) 0.2316(6) 0.3105(4) 0.0543(16) Uani 1 1 d . . .
H8A H 0.1862 0.2863 0.3024 0.065 Uiso 1 1 calc R . .
C9 C 0.1650(6) 0.1099(6) 0.3343(4) 0.0559(17) Uani 1 1 d . . .
H9A H 0.2370 0.0828 0.3412 0.067 Uiso 1 1 calc R . .
C10 C 0.0923(6) 0.0278(6) 0.3481(4) 0.0552(18) Uani 1 1 d . . .
H10A H 0.1123 -0.0571 0.3638 0.066 Uiso 1 1 calc R . .
C11 C -0.0121(5) 0.0728(5) 0.3383(3) 0.0443(14) Uani 1 1 d . . .
C12 C -0.1061(6) 0.0219(6) 0.3485(4) 0.0530(17) Uani 1 1 d . . .
H12A H -0.1137 -0.0605 0.3667 0.064 Uiso 1 1 calc R . .
C13 C -0.1834(5) 0.1132(5) 0.3274(3) 0.0491(15) Uani 1 1 d . . .
H13A H -0.2554 0.1036 0.3282 0.059 Uiso 1 1 calc R . .
C14 C -0.0377(5) 0.1999(5) 0.3124(3) 0.0424(14) Uani 1 1 d . . .
C15 C -0.0994(5) 0.5909(5) 0.3543(3) 0.0449(14) Uani 1 1 d . . .
H15A H -0.1047 0.5676 0.3030 0.054 Uiso 1 1 calc R . .
H15B H -0.1566 0.6543 0.3515 0.054 Uiso 1 1 calc R . .
C16 C -0.1188(5) 0.4737(5) 0.3942(3) 0.0451(14) Uani 1 1 d . . .
H16A H -0.1245 0.4983 0.4429 0.054 Uiso 1 1 calc R . .
H16B H -0.0570 0.4145 0.4031 0.054 Uiso 1 1 calc R . .
C17 C -0.2231(5) 0.4077(6) 0.3477(3) 0.0465(15) Uani 1 1 d . . .
H17A H -0.2463 0.3478 0.3797 0.056 Uiso 1 1 calc R . .
H17B H -0.2808 0.4723 0.3291 0.056 Uiso 1 1 calc R . .
C18 C -0.2103(5) 0.3350(5) 0.2821(3) 0.0440(14) Uani 1 1 d . . .
H18A H -0.2828 0.3106 0.2482 0.053 Uiso 1 1 calc R . .
H18B H -0.1764 0.3914 0.2544 0.053 Uiso 1 1 calc R . .
C19 C 0.0035(5) 0.6042(5) 0.1693(3) 0.0429(14) Uani 1 1 d . . .
C20 C -0.0055(5) 0.7280(6) 0.1925(4) 0.0518(16) Uani 1 1 d . . .
H20A H -0.0213 0.7402 0.2372 0.062 Uiso 1 1 calc R . .
C21 C 0.0074(6) 0.8339(6) 0.1534(4) 0.0582(18) Uani 1 1 d . . .
H21A H 0.0002 0.9168 0.1712 0.070 Uiso 1 1 calc R . .
C22 C 0.0309(5) 0.8187(6) 0.0881(4) 0.0565(17) Uani 1 1 d . . .
H22A H 0.0404 0.8911 0.0610 0.068 Uiso 1 1 calc R . .
C23 C 0.0405(5) 0.6987(6) 0.0627(3) 0.0512(16) Uani 1 1 d . . .
H23A H 0.0571 0.6880 0.0182 0.061 Uiso 1 1 calc R . .
C24 C 0.0262(5) 0.5928(6) 0.1021(4) 0.0477(15) Uani 1 1 d . . .
H24A H 0.0317 0.5104 0.0832 0.057 Uiso 1 1 calc R . .
C25 C -0.0922(5) 0.3563(6) 0.1440(3) 0.0434(14) Uani 1 1 d . . .
C26 C -0.1802(5) 0.4116(6) 0.0890(3) 0.0495(15) Uani 1 1 d . . .
H26A H -0.1919 0.5004 0.0914 0.059 Uiso 1 1 calc R . .
C27 C -0.2503(6) 0.3435(7) 0.0316(4) 0.0569(16) Uani 1 1 d . . .
H27A H -0.3094 0.3857 -0.0034 0.068 Uiso 1 1 calc R . .
C28 C -0.2361(6) 0.2142(7) 0.0242(4) 0.0591(18) Uani 1 1 d . . .
H28A H -0.2847 0.1667 -0.0151 0.071 Uiso 1 1 calc R . .
C29 C -0.1492(6) 0.1570(6) 0.0758(4) 0.0567(17) Uani 1 1 d . . .
H29A H -0.1362 0.0690 0.0709 0.068 Uiso 1 1 calc R . .
C30 C -0.0810(5) 0.2231(5) 0.1339(3) 0.0458(15) Uani 1 1 d . . .
H30A H -0.0237 0.1786 0.1692 0.055 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 C25 91.3(2) . . ?
C19 Pt1 N3 170.6(2) . . ?
C25 Pt1 N3 90.3(2) . . ?
C19 Pt1 N1 87.5(2) . . ?
C25 Pt1 N1 176.7(2) . . ?
N3 Pt1 N1 90.40(18) . . ?
C7 N1 C1 115.4(6) . . ?
C7 N1 Pt1 131.2(4) . . ?
C1 N1 Pt1 113.0(5) . . ?
C7 N2 C6 108.1(5) . . ?
C7 N2 C15 128.8(5) . . ?
C6 N2 C15 123.0(6) . . ?
C14 N3 C8 114.9(5) . . ?
C14 N3 Pt1 130.7(4) . . ?
C8 N3 Pt1 112.4(4) . . ?
C13 N4 C14 107.7(5) . . ?
C13 N4 C18 122.0(5) . . ?
C14 N4 C18 130.2(5) . . ?
N1 C1 C2 122.9(8) . . ?
C3 C2 C1 120.2(8) . . ?
C2 C3 C4 119.9(8) . . ?
C3 C4 C5 136.6(8) . . ?
C3 C4 C7 116.0(8) . . ?
C5 C4 C7 107.4(7) . . ?
C6 C5 C4 107.6(7) . . ?
C5 C6 N2 110.0(7) . . ?
N1 C7 N2 127.5(5) . . ?
N1 C7 C4 125.6(7) . . ?
N2 C7 C4 107.0(6) . . ?
N3 C8 C9 125.1(7) . . ?
C10 C9 C8 119.8(6) . . ?
C9 C10 C11 117.9(6) . . ?
C10 C11 C12 135.2(6) . . ?
C10 C11 C14 118.1(6) . . ?
C12 C11 C14 106.7(6) . . ?
C13 C12 C11 106.8(5) . . ?
C12 C13 N4 111.1(6) . . ?
N3 C14 N4 128.3(5) . . ?
N3 C14 C11 124.1(6) . . ?
N4 C14 C11 107.6(5) . . ?
N2 C15 C16 112.4(5) . . ?
C15 C16 C17 110.0(5) . . ?
C18 C17 C16 112.8(5) . . ?
N4 C18 C17 112.3(5) . . ?
C20 C19 C24 115.6(5) . . ?
C20 C19 Pt1 123.2(5) . . ?
C24 C19 Pt1 120.7(4) . . ?
C21 C20 C19 123.0(6) . . ?
C20 C21 C22 119.6(6) . . ?
C23 C22 C21 119.7(6) . . ?
C22 C23 C24 120.2(6) . . ?
C23 C24 C19 121.8(6) . . ?
C26 C25 C30 113.6(6) . . ?
C26 C25 Pt1 123.9(5) . . ?
C30 C25 Pt1 122.4(5) . . ?
C27 C26 C25 123.2(6) . . ?
C26 C27 C28 121.0(7) . . ?
C29 C28 C27 117.6(7) . . ?
C30 C29 C28 121.7(6) . . ?
C29 C30 C25 122.7(6) . . ?
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 1.995(6) . ?
Pt1 C25 2.010(6) . ?
Pt1 N3 2.163(5) . ?
Pt1 N1 2.193(5) . ?
N1 C7 1.341(8) . ?
N1 C1 1.350(9) . ?
N2 C7 1.377(8) . ?
N2 C6 1.393(8) . ?
N2 C15 1.452(8) . ?
N3 C14 1.338(7) . ?
N3 C8 1.356(8) . ?
N4 C13 1.370(7) . ?
N4 C14 1.371(7) . ?
N4 C18 1.457(7) . ?
C1 C2 1.389(11) . ?
C2 C3 1.366(12) . ?
C3 C4 1.375(11) . ?
C4 C5 1.408(11) . ?
C4 C7 1.424(9) . ?
C5 C6 1.349(10) . ?
C8 C9 1.375(8) . ?
C9 C10 1.371(9) . ?
C10 C11 1.398(9) . ?
C11 C12 1.410(9) . ?
C11 C14 1.426(7) . ?
C12 C13 1.356(9) . ?
C15 C16 1.513(8) . ?
C16 C17 1.528(8) . ?
C17 C18 1.522(8) . ?
C19 C20 1.392(8) . ?
C19 C24 1.414(8) . ?
C20 C21 1.381(8) . ?
C21 C22 1.388(9) . ?
C22 C23 1.371(9) . ?
C23 C24 1.390(8) . ?
C25 C26 1.403(8) . ?
C25 C30 1.428(8) . ?
C26 C27 1.375(9) . ?
C27 C28 1.386(10) . ?
C28 C29 1.374(9) . ?
C29 C30 1.363(9) . ?
