# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               J.Mater.Chem.
_journal_coden_cambridge         1145
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Xin Mou'
_publ_contact_author_email       y081815@njupt.edu.cn
loop_
_publ_author_name
'Xin Mou'
'Yongquan Wu'
'Shu-Juan Liu'
'Mei Shi'
'Shi Sun'
'Chuanming Wang'
'Qiang Zhao'
'Xinhui Zhou'
'Wei Huang'

data_290619b_0m
_database_code_depnum_ccdc_archive 'CCDC 758055'
#TrackingRef 'PtppyDBM.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H19 N O2 Pt'
_chemical_formula_weight         572.51

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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'

_cell_length_a                   13.9545(14)
_cell_length_b                   7.8076(8)
_cell_length_c                   19.5196(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.6850(10)
_cell_angle_gamma                90.00
_cell_volume                     2002.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    2106
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      20.6

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104
_exptl_absorpt_coefficient_mu    7.031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3069
_exptl_absorpt_correction_T_max  0.3337
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9610
_diffrn_reflns_av_R_equivalents  0.1354
_diffrn_reflns_av_sigmaI/netI    0.0944
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3503
_reflns_number_gt                2916
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3503
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.424304(19) 0.23144(4) 0.436017(14) 0.03641(14) Uani 1 1 d . . .
C1 C 0.5655(6) 0.2122(10) 0.5889(5) 0.0460(19) Uani 1 1 d . . .
H1 H 0.5147 0.1489 0.5981 0.055 Uiso 1 1 calc R . .
C2 C 0.6533(8) 0.2431(10) 0.6437(5) 0.056(2) Uani 1 1 d . . .
H2 H 0.6622 0.1981 0.6896 0.067 Uiso 1 1 calc R . .
C3 C 0.7282(6) 0.3370(12) 0.6338(4) 0.057(2) Uani 1 1 d . . .
H3 H 0.7873 0.3608 0.6724 0.068 Uiso 1 1 calc R . .
C4 C 0.7145(5) 0.3986(11) 0.5632(4) 0.0488(19) Uani 1 1 d . . .
H4 H 0.7653 0.4624 0.5542 0.059 Uiso 1 1 calc R . .
C5 C 0.6255(5) 0.3633(9) 0.5080(3) 0.0385(15) Uani 1 1 d . . .
C6 C 0.5989(5) 0.4115(9) 0.4307(4) 0.0436(17) Uani 1 1 d . . .
C7 C 0.6626(6) 0.5061(13) 0.4033(5) 0.059(2) Uani 1 1 d . . .
H7 H 0.7253 0.5452 0.4341 0.071 Uiso 1 1 calc R . .
C8 C 0.6308(6) 0.5413(12) 0.3289(4) 0.056(2) Uani 1 1 d . . .
H8 H 0.6726 0.6037 0.3097 0.067 Uiso 1 1 calc R . .
C9 C 0.5393(6) 0.4848(12) 0.2847(4) 0.055(2) Uani 1 1 d . . .
H9 H 0.5188 0.5097 0.2352 0.066 Uiso 1 1 calc R . .
C10 C 0.4755(6) 0.3907(10) 0.3114(4) 0.0465(18) Uani 1 1 d . . .
H10 H 0.4129 0.3536 0.2797 0.056 Uiso 1 1 calc R . .
C11 C 0.5041(5) 0.3512(9) 0.3850(4) 0.0399(16) Uani 1 1 d . . .
C12 C 0.0604(5) 0.0036(10) 0.2514(4) 0.0438(17) Uani 1 1 d . . .
H12 H 0.0519 -0.0685 0.2869 0.053 Uiso 1 1 calc R . .
C13 C -0.0066(5) -0.0066(11) 0.1808(4) 0.0510(19) Uani 1 1 d . . .
H13 H -0.0606 -0.0835 0.1692 0.061 Uiso 1 1 calc R . .
C14 C 0.0066(5) 0.0971(12) 0.1275(4) 0.057(2) Uani 1 1 d . . .
H14 H -0.0375 0.0878 0.0798 0.068 Uiso 1 1 calc R . .
C15 C 0.0845(6) 0.2141(11) 0.1446(4) 0.051(2) Uani 1 1 d . . .
H15 H 0.0919 0.2856 0.1086 0.061 Uiso 1 1 calc R . .
C16 C 0.1519(6) 0.2265(10) 0.2149(5) 0.045(2) Uani 1 1 d . . .
H16 H 0.2051 0.3051 0.2259 0.054 Uiso 1 1 calc R . .
C17 C 0.1407(4) 0.1209(9) 0.2701(3) 0.0377(15) Uani 1 1 d . . .
C18 C 0.2175(4) 0.1344(9) 0.3446(4) 0.0375(15) Uani 1 1 d . . .
C19 C 0.1916(5) 0.0777(10) 0.4041(3) 0.0425(17) Uani 1 1 d . . .
H19 H 0.1240 0.0472 0.3951 0.051 Uiso 1 1 calc R . .
C20 C 0.2581(5) 0.0622(9) 0.4765(3) 0.0362(15) Uani 1 1 d . . .
C21 C 0.2227(5) -0.0183(9) 0.5331(3) 0.0405(16) Uani 1 1 d . . .
C22 C 0.1298(6) -0.0953(12) 0.5174(4) 0.057(2) Uani 1 1 d . . .
H22 H 0.0841 -0.0924 0.4700 0.068 Uiso 1 1 calc R . .
C23 C 0.1024(7) -0.1788(15) 0.5717(4) 0.072(3) Uani 1 1 d . . .
H23 H 0.0386 -0.2294 0.5603 0.087 Uiso 1 1 calc R . .
C24 C 0.1695(7) -0.1861(13) 0.6417(5) 0.065(2) Uani 1 1 d . . .
H24 H 0.1520 -0.2432 0.6776 0.078 Uiso 1 1 calc R . .
C25 C 0.2630(6) -0.1079(12) 0.6582(4) 0.060(2) Uani 1 1 d . . .
H25 H 0.3085 -0.1104 0.7056 0.072 Uiso 1 1 calc R . .
C26 C 0.2892(6) -0.0257(11) 0.6044(4) 0.052(2) Uani 1 1 d . . .
H26 H 0.3528 0.0258 0.6161 0.063 Uiso 1 1 calc R . .
N1 N 0.5496(5) 0.2726(7) 0.5198(4) 0.0402(15) Uani 1 1 d . . .
O1 O 0.3497(3) 0.1134(7) 0.4994(2) 0.0456(12) Uani 1 1 d . . .
O2 O 0.3018(4) 0.1973(7) 0.3460(3) 0.0429(12) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.0304(2) 0.0398(2) 0.0373(2) -0.00253(11) 0.00923(14) -0.00255(10)
C1 0.045(4) 0.048(5) 0.046(4) -0.001(4) 0.016(4) 0.003(3)
C2 0.063(6) 0.048(5) 0.043(5) 0.001(3) 0.001(5) 0.006(4)
C3 0.040(4) 0.066(6) 0.056(5) -0.017(5) 0.005(4) -0.005(4)
C4 0.030(4) 0.056(5) 0.056(4) -0.008(4) 0.007(3) -0.003(3)
C5 0.037(4) 0.038(4) 0.046(4) -0.002(3) 0.019(3) 0.004(3)
C6 0.034(4) 0.033(4) 0.062(4) -0.005(3) 0.013(3) 0.001(3)
C7 0.036(4) 0.072(6) 0.070(5) -0.001(5) 0.019(4) -0.007(4)
C8 0.054(5) 0.065(6) 0.055(5) 0.006(4) 0.026(4) -0.011(4)
C9 0.053(5) 0.066(6) 0.047(4) 0.005(4) 0.019(4) -0.005(4)
C10 0.052(4) 0.052(5) 0.038(4) 0.005(3) 0.019(3) -0.001(4)
C11 0.030(3) 0.035(4) 0.054(4) -0.008(3) 0.014(3) -0.004(3)
C12 0.041(4) 0.053(5) 0.042(4) 0.003(3) 0.020(3) -0.007(3)
C13 0.042(4) 0.066(5) 0.041(4) 0.001(4) 0.009(3) -0.009(4)
C14 0.041(4) 0.079(6) 0.039(4) 0.002(4) -0.002(3) 0.006(4)
C15 0.040(4) 0.068(6) 0.040(4) 0.015(4) 0.007(4) 0.001(4)
C16 0.030(4) 0.056(5) 0.050(5) 0.004(3) 0.014(4) 0.001(3)
C17 0.029(3) 0.039(4) 0.043(3) 0.005(3) 0.009(3) 0.001(3)
C18 0.027(3) 0.032(4) 0.051(4) -0.004(3) 0.009(3) 0.002(3)
C19 0.032(3) 0.060(5) 0.038(3) -0.001(3) 0.015(3) -0.006(3)
C20 0.044(4) 0.042(4) 0.029(3) -0.005(3) 0.020(3) -0.003(3)
C21 0.041(4) 0.038(4) 0.042(4) -0.008(3) 0.014(3) -0.006(3)
C22 0.055(5) 0.084(7) 0.030(3) -0.002(4) 0.014(3) -0.016(5)
C23 0.059(5) 0.095(8) 0.056(5) 0.006(5) 0.010(4) -0.035(6)
C24 0.074(6) 0.069(6) 0.054(5) 0.006(5) 0.026(5) -0.012(5)
C25 0.071(5) 0.074(6) 0.033(4) 0.008(4) 0.014(4) 0.000(5)
C26 0.046(4) 0.056(5) 0.045(4) -0.001(4) 0.001(4) -0.002(4)
N1 0.035(3) 0.047(4) 0.035(3) -0.003(3) 0.006(3) 0.003(3)
O1 0.035(2) 0.055(3) 0.043(2) -0.002(2) 0.008(2) -0.007(2)
O2 0.035(3) 0.050(3) 0.040(3) -0.001(2) 0.008(2) -0.012(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C11 1.963(7) . ?
Pt1 N1 1.978(7) . ?
Pt1 O2 2.014(5) . ?
Pt1 O1 2.081(5) . ?
C1 C2 1.349(12) . ?
C1 N1 1.375(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.342(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.411(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(9) . ?
C4 H4 0.9300 . ?
C5 N1 1.356(9) . ?
C5 C6 1.475(9) . ?
C6 C7 1.394(10) . ?
C6 C11 1.405(9) . ?
C7 C8 1.396(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.352(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.391(9) . ?
C10 H10 0.9300 . ?
C12 C13 1.383(9) . ?
C12 C17 1.397(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.372(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.406(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.492(9) . ?
C18 O2 1.267(8) . ?
C18 C19 1.400(8) . ?
C19 C20 1.411(9) . ?
C19 H19 0.9300 . ?
C20 O1 1.268(7) . ?
C20 C21 1.492(9) . ?
C21 C22 1.366(9) . ?
C21 C26 1.390(9) . ?
C22 C23 1.404(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.382(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?

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
C11 Pt1 N1 81.2(3) . . ?
C11 Pt1 O2 94.6(2) . . ?
N1 Pt1 O2 175.8(2) . . ?
C11 Pt1 O1 174.5(2) . . ?
N1 Pt1 O1 93.5(2) . . ?
O2 Pt1 O1 90.71(19) . . ?
C2 C1 N1 121.3(8) . . ?
C2 C1 H1 119.3 . . ?
N1 C1 H1 119.3 . . ?
C3 C2 C1 121.8(9) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 118.1(7) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 119.2(7) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 121.5(6) . . ?
N1 C5 C6 111.5(6) . . ?
C4 C5 C6 127.0(6) . . ?
C7 C6 C11 121.3(7) . . ?
C7 C6 C5 123.7(6) . . ?
C11 C6 C5 115.0(6) . . ?
C6 C7 C8 118.9(7) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 120.1(7) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 121.4(7) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 120.6(7) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C6 117.6(6) . . ?
C10 C11 Pt1 128.0(5) . . ?
C6 C11 Pt1 114.3(5) . . ?
C13 C12 C17 120.8(7) . . ?
C13 C12 H12 119.6 . . ?
C17 C12 H12 119.6 . . ?
C14 C13 C12 120.1(7) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.2(7) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.5(7) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 120.3(7) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 118.1(6) . . ?
C12 C17 C18 123.4(6) . . ?
C16 C17 C18 118.4(6) . . ?
O2 C18 C19 127.0(6) . . ?
O2 C18 C17 113.9(6) . . ?
C19 C18 C17 119.0(5) . . ?
C18 C19 C20 126.3(6) . . ?
C18 C19 H19 116.9 . . ?
C20 C19 H19 116.9 . . ?
O1 C20 C19 124.8(6) . . ?
O1 C20 C21 114.7(5) . . ?
C19 C20 C21 120.4(6) . . ?
C22 C21 C26 118.0(7) . . ?
C22 C21 C20 123.1(6) . . ?
C26 C21 C20 118.8(6) . . ?
C21 C22 C23 121.0(7) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 120.2(8) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.3(8) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 120.1(7) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 121.5(7) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
C5 N1 C1 118.0(6) . . ?
C5 N1 Pt1 117.9(5) . . ?
C1 N1 Pt1 124.1(6) . . ?
C20 O1 Pt1 125.2(4) . . ?
C18 O2 Pt1 125.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.225
_refine_diff_density_min         -1.832
_refine_diff_density_rms         0.191