#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:03:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179229 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/49/4314998.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_4314998
loop_
_publ_author_name
'Hui-Min Wen'
'Yu-Hui Wu'
'Yang Fan'
'Li-Yi Zhang'
'Chang-Neng Chen'
'Zhong-Ning Chen'
_publ_section_title
;
 Spectroscopic and Luminescence Studies on Square-Planar Platinum(II)
 Complexes with Anionic Tridentate 3-Bis(2-pyridylimino)isoindoline
 Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2210
_journal_page_last               2221
_journal_paper_doi               10.1021/ic902019s
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C30 H25 N5 Pt'
_chemical_formula_weight         650.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 101.016(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.854(5)
_cell_length_b                   11.573(5)
_cell_length_c                   20.151(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2485(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17965
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    5.676
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2457
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.837
_refine_diff_density_min         -2.418
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.00375(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0390
_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)+(0.0350P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                4659
_reflns_number_total             5647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902019s_si_001_3.cif
_cod_data_source_block           complex_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core 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 the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314998
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pt Pt 0.857021(16) 0.345349(16) -0.001023(8) 0.02584(10) Uani 1 1 d . . .
N1 N 0.7374(4) 0.4803(3) 0.00520(19) 0.0292(9) Uani 1 1 d . . .
C1 C 0.6739(5) 0.4820(5) 0.0578(2) 0.0372(12) Uani 1 1 d . . .
H1A H 0.6848 0.4202 0.0878 0.045 Uiso 1 1 calc R . .
N2 N 0.7862(4) 0.5954(4) -0.0885(2) 0.0331(10) Uani 1 1 d . . .
C2 C 0.5953(5) 0.5694(5) 0.0687(3) 0.0476(15) Uani 1 1 d . . .
H2B H 0.5580 0.5711 0.1065 0.057 Uiso 1 1 calc R . .
N3 N 0.9261(4) 0.4318(3) -0.07143(18) 0.0288(9) Uani 1 1 d . . .
C3 C 0.5737(5) 0.6593(4) 0.0175(4) 0.0468(17) Uani 1 1 d . . .
H3A H 0.5117 0.7146 0.0181 0.056 Uiso 1 1 calc R . .
N4 N 1.0719(4) 0.2902(4) -0.0981(2) 0.0400(11) Uani 1 1 d . . .
C4 C 0.6391(5) 0.6619(4) -0.0272(3) 0.0404(14) Uani 1 1 d . . .
H4B H 0.6315 0.7255 -0.0559 0.049 Uiso 1 1 calc R . .
N5 N 0.9946(4) 0.2232(3) 0.0009(2) 0.0338(10) Uani 1 1 d . . .
C5 C 0.7230(4) 0.5745(4) -0.0364(3) 0.0336(12) Uani 1 1 d . . .
C6 C 0.8768(4) 0.5333(4) -0.1014(2) 0.0286(11) Uani 1 1 d . . .
C7 C 0.9439(4) 0.5605(5) -0.1569(2) 0.0338(12) Uani 1 1 d . . .
C8 C 1.0240(5) 0.4698(5) -0.1611(2) 0.0385(13) Uani 1 1 d . . .
C9 C 1.0111(4) 0.3879(5) -0.1070(2) 0.0316(11) Uani 1 1 d . . .
C10 C 1.0717(5) 0.2173(5) -0.0460(3) 0.0395(13) Uani 1 1 d . . .
C11 C 1.1602(5) 0.1262(5) -0.0419(3) 0.0512(16) Uani 1 1 d . . .
H11A H 1.2092 0.1194 -0.0749 0.061 Uiso 1 1 calc R . .
C12 C 1.1740(6) 0.0499(5) 0.0088(3) 0.0434(14) Uani 1 1 d . . .
H12A H 1.2257 -0.0142 0.0087 0.052 Uiso 1 1 calc R . .
C13 C 1.1108(5) 0.0672(5) 0.0612(3) 0.0547(17) Uani 1 1 d . . .
H13A H 1.1293 0.0225 0.1002 0.066 Uiso 1 1 calc R . .
C14 C 1.0203(6) 0.1512(4) 0.0551(3) 0.0436(14) Uani 1 1 d . . .
H14A H 0.9747 0.1593 0.0895 0.052 Uiso 1 1 calc R . .
C15 C 0.9368(5) 0.6545(5) -0.1996(3) 0.0465(15) Uani 1 1 d . . .
H15A H 0.8832 0.7160 -0.1963 0.056 Uiso 1 1 calc R . .
C16 C 1.0127(6) 0.6538(6) -0.2477(3) 0.064(2) Uani 1 1 d . . .
H16A H 1.0101 0.7158 -0.2773 0.077 Uiso 1 1 calc R . .
C17 C 1.0919(6) 0.5623(7) -0.2522(3) 0.067(2) Uani 1 1 d . . .
H17A H 1.1406 0.5636 -0.2855 0.080 Uiso 1 1 calc R . .
C18 C 1.1016(5) 0.4681(6) -0.2087(3) 0.0529(16) Uani 1 1 d . . .
H18A H 1.1568 0.4075 -0.2113 0.063 Uiso 1 1 calc R . .
C19 C 0.7725(5) 0.2457(5) 0.0564(2) 0.0362(12) Uani 1 1 d . . .
C20 C 0.7193(5) 0.1797(5) 0.0868(3) 0.0386(13) Uani 1 1 d . . .
C21 C 0.6591(5) 0.0929(4) 0.1212(2) 0.0312(11) Uani 1 1 d . . .
C22 C 0.5449(5) 0.0439(4) 0.0906(3) 0.0439(14) Uani 1 1 d . . .
H22A H 0.5051 0.0710 0.0485 0.053 Uiso 1 1 calc R . .
C23 C 0.4891(5) -0.0437(4) 0.1209(3) 0.0420(14) Uani 1 1 d . . .
H23A H 0.4146 -0.0761 0.0981 0.050 Uiso 1 1 calc R . .
C24 C 0.5422(4) -0.0843(4) 0.1848(2) 0.0282(10) Uani 1 1 d . . .
C25 C 0.6540(5) -0.0336(4) 0.2162(2) 0.0362(12) Uani 1 1 d . . .
H25A H 0.6914 -0.0577 0.2593 0.043 Uiso 1 1 calc R . .
C26 C 0.7116(5) 0.0525(4) 0.1849(3) 0.0397(13) Uani 1 1 d . . .
H26A H 0.7872 0.0835 0.2073 0.048 Uiso 1 1 calc R . .
C27 C 0.4810(5) -0.1785(5) 0.2214(3) 0.0361(12) Uani 1 1 d . . .
C28 C 0.4398(6) -0.1250(6) 0.2832(3) 0.0570(17) Uani 1 1 d . . .
H28A H 0.3797 -0.0649 0.2688 0.085 Uiso 1 1 calc R . .
H28B H 0.5116 -0.0931 0.3129 0.085 Uiso 1 1 calc R . .
H28C H 0.4024 -0.1835 0.3068 0.085 Uiso 1 1 calc R . .
C29 C 0.3668(6) -0.2343(5) 0.1752(3) 0.0568(17) Uani 1 1 d . . .
H29A H 0.3056 -0.1759 0.1592 0.085 Uiso 1 1 calc R . .
H29B H 0.3305 -0.2912 0.2004 0.085 Uiso 1 1 calc R . .
H29C H 0.3933 -0.2706 0.1375 0.085 Uiso 1 1 calc R . .
C30 C 0.5777(6) -0.2748(5) 0.2464(3) 0.0569(17) Uani 1 1 d . . .
H30A H 0.6497 -0.2418 0.2753 0.085 Uiso 1 1 calc R . .
H30B H 0.6031 -0.3108 0.2082 0.085 Uiso 1 1 calc R . .
H30C H 0.5402 -0.3315 0.2711 0.085 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 Pt N3 170.72(17) . . ?
C19 Pt N1 92.19(19) . . ?
N3 Pt N1 89.42(16) . . ?
C19 Pt N5 90.25(19) . . ?
N3 Pt N5 89.33(17) . . ?
N1 Pt N5 172.35(14) . . ?
C5 N1 C1 116.5(4) . . ?
C5 N1 Pt 124.8(3) . . ?
C1 N1 Pt 118.5(3) . . ?
C2 C1 N1 123.8(5) . . ?
C2 C1 H1A 118.1 . . ?
N1 C1 H1A 118.1 . . ?
C6 N2 C5 124.5(4) . . ?
C1 C2 C3 115.9(5) . . ?
C1 C2 H2B 122.0 . . ?
C3 C2 H2B 122.0 . . ?
C9 N3 C6 109.3(4) . . ?
C9 N3 Pt 124.6(3) . . ?
C6 N3 Pt 124.8(3) . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C9 N4 C10 125.0(5) . . ?
C3 C4 C5 123.6(5) . . ?
C3 C4 H4B 118.2 . . ?
C5 C4 H4B 118.2 . . ?
C14 N5 C10 117.5(5) . . ?
C14 N5 Pt 118.4(4) . . ?
C10 N5 Pt 123.8(4) . . ?
N1 C5 N2 126.2(5) . . ?
N1 C5 C4 119.8(5) . . ?
N2 C5 C4 114.0(5) . . ?
N2 C6 N3 129.5(4) . . ?
N2 C6 C7 122.6(4) . . ?
N3 C6 C7 107.8(4) . . ?
C8 C7 C15 121.5(5) . . ?
C8 C7 C6 107.0(4) . . ?
C15 C7 C6 131.5(5) . . ?
C7 C8 C18 121.8(5) . . ?
C7 C8 C9 107.1(4) . . ?
C18 C8 C9 131.1(6) . . ?
N4 C9 N3 128.6(5) . . ?
N4 C9 C8 122.8(5) . . ?
N3 C9 C8 108.6(4) . . ?
N4 C10 N5 126.5(5) . . ?
N4 C10 C11 114.2(5) . . ?
N5 C10 C11 119.4(5) . . ?
C12 C11 C10 120.8(6) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C11 C12 C13 119.3(5) . . ?
C11 C12 H12A 120.4 . . ?
C13 C12 H12A 120.4 . . ?
C14 C13 C12 119.1(6) . . ?
C14 C13 H13A 120.4 . . ?
C12 C13 H13A 120.4 . . ?
N5 C14 C13 122.8(6) . . ?
N5 C14 H14A 118.6 . . ?
C13 C14 H14A 118.6 . . ?
C7 C15 C16 117.5(6) . . ?
C7 C15 H15A 121.2 . . ?
C16 C15 H15A 121.2 . . ?
C17 C16 C15 120.8(6) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C16 C17 C18 122.3(6) . . ?
C16 C17 H17A 118.8 . . ?
C18 C17 H17A 118.8 . . ?
C17 C18 C8 116.1(6) . . ?
C17 C18 H18A 121.9 . . ?
C8 C18 H18A 121.9 . . ?
C20 C19 Pt 174.8(5) . . ?
C19 C20 C21 175.7(6) . . ?
C26 C21 C22 116.5(5) . . ?
C26 C21 C20 122.5(5) . . ?
C22 C21 C20 121.0(5) . . ?
C23 C22 C21 122.0(5) . . ?
C23 C22 H22A 119.0 . . ?
C21 C22 H22A 119.0 . . ?
C22 C23 C24 121.3(5) . . ?
C22 C23 H23A 119.4 . . ?
C24 C23 H23A 119.4 . . ?
C25 C24 C23 116.8(4) . . ?
C25 C24 C27 120.2(4) . . ?
C23 C24 C27 123.0(4) . . ?
C24 C25 C26 121.8(4) . . ?
C24 C25 H25A 119.1 . . ?
C26 C25 H25A 119.1 . . ?
C21 C26 C25 121.5(5) . . ?
C21 C26 H26A 119.2 . . ?
C25 C26 H26A 119.2 . . ?
C28 C27 C24 108.9(4) . . ?
C28 C27 C29 109.5(5) . . ?
C24 C27 C29 112.3(4) . . ?
C28 C27 C30 108.2(5) . . ?
C24 C27 C30 109.8(4) . . ?
C29 C27 C30 108.1(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
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
Pt C19 1.978(5) . ?
Pt N3 1.995(4) . ?
Pt N1 2.049(4) . ?
Pt N5 2.051(4) . ?
N1 C5 1.367(6) . ?
N1 C1 1.371(6) . ?
C1 C2 1.367(7) . ?
C1 H1A 0.9300 . ?
N2 C6 1.284(6) . ?
N2 C5 1.381(6) . ?
C2 C3 1.452(8) . ?
C2 H2B 0.9300 . ?
N3 C9 1.369(6) . ?
N3 C6 1.380(6) . ?
C3 C4 1.250(9) . ?
C3 H3A 0.9300 . ?
N4 C9 1.304(7) . ?
N4 C10 1.348(7) . ?
C4 C5 1.397(7) . ?
C4 H4B 0.9300 . ?
N5 C14 1.360(6) . ?
N5 C10 1.380(7) . ?
C6 C7 1.480(6) . ?
C7 C8 1.377(7) . ?
C7 C15 1.381(7) . ?
C8 C18 1.392(7) . ?
C8 C9 1.473(7) . ?
C10 C11 1.418(7) . ?
C11 C12 1.336(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.381(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.370(7) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.387(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.378(9) . ?
C16 H16A 0.9300 . ?
C17 C18 1.389(8) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.195(7) . ?
C20 C21 1.447(7) . ?
C21 C26 1.381(6) . ?
C21 C22 1.396(7) . ?
C22 C23 1.381(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.388(6) . ?
C23 H23A 0.9300 . ?
C24 C25 1.387(6) . ?
C24 C27 1.536(7) . ?
C25 C26 1.389(6) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.532(7) . ?
C27 C29 1.542(7) . ?
C27 C30 1.548(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
