# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
#TrackingRef 'web_deposit_cif_file_0_PeterDjurovich_1329340745.(BPI)Pt(PhNMe2).cif'

_audit_creation_method           'APEX2 v2010.11-3'

_publ_contact_author_name        'Ralf Haiges'
_publ_contact_author_address     
;
University of Southern California
Loker Hydrocarbon Research Institute and Department of Chemistry
Los Angeles, CA 90089
USA
;
_publ_contact_author_email       haiges@usc.edu
_publ_contact_author_fax         ?
_publ_contact_author_phone       '+1 (213) 740-3197'

_publ_section_title              
;
;
_publ_section_abstract           
;
;
_publ_section_references         
;
;
_publ_section_comment            
;
;
loop_
_publ_author_name
'Kenneth Hanson'
'Luke Roskop'
'Niral Patel'
'Laurent Griffe'
'Peter I. Djurovich'
'Mark S. Gordon'
'Mark E. Thompson'

data_I
_database_code_depnum_ccdc_archive 'CCDC 867303'
#TrackingRef 'web_deposit_cif_file_0_PeterDjurovich_1329340745.(BPI)Pt(PhNMe2).cif'

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C26 H22 N6 Pt'
_chemical_formula_sum            'C26 H22 N6 Pt'
_chemical_formula_iupac          ?
_chemical_formula_weight         613.59

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.1436(7)
_cell_length_b                   23.4283(13)
_cell_length_c                   9.3583(6)
_cell_angle_alpha                90
_cell_angle_beta                 115.0110(10)
_cell_angle_gamma                90
_cell_volume                     2214.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    120
_cell_measurement_theta_min      3.4859
_cell_measurement_theta_max      24.3699
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192

_exptl_absorpt_coefficient_mu    6.365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2008/1'
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_T_max  0.54

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            26464
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0119
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_full        30.53
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13

_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.
;

_reflns_number_total             3363
_reflns_number_gt                3095
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0186
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0452
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_refine_ls_number_reflns         3363
_refine_ls_number_parameters     153
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0174P)^2^+2.5043P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.301
_refine_diff_density_min         -1.003
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker Instrument Service v2011.6.0.0'
_computing_cell_refinement       'Bruker APEX2 v2010.11-3'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.7150(3) 0.68577(11) 0.1778(3) 0.0569(6) Uani d . 1 . .
H H1 0.6869 0.719 0.2086 0.068 Uiso calc R 1 . .
C C2 0.8125(3) 0.69042(13) 0.1268(4) 0.0653(7) Uani d . 1 . .
H H2 0.8499 0.7258 0.1251 0.078 Uiso calc R 1 . .
C C3 0.8550(4) 0.64215(14) 0.0777(5) 0.0790(10) Uani d . 1 . .
H H3 0.9193 0.6442 0.039 0.095 Uiso calc R 1 . .
C C4 0.7998(4) 0.59119(14) 0.0877(5) 0.0771(9) Uani d . 1 . .
H H4 0.8273 0.5581 0.0553 0.093 Uiso calc R 1 . .
C C5 0.7021(3) 0.58722(11) 0.1458(3) 0.0562(6) Uani d . 1 . .
C C6 0.5780(3) 0.51668(10) 0.2045(3) 0.0537(6) Uani d . 1 . .
C C7 0.5470(3) 0.45622(10) 0.2202(3) 0.0599(6) Uani d . 1 . .
C C8 0.5956(4) 0.40573(11) 0.1874(4) 0.0748(9) Uani d . 1 . .
H H8 0.6582 0.4057 0.146 0.09 Uiso calc R 1 . .
C C9 0.5460(5) 0.35500(12) 0.2193(4) 0.0853(12) Uani d . 1 . .
H H9 0.576 0.3204 0.1984 0.102 Uiso calc R 1 . .
C C10 0.5 0.72308(12) 0.25 0.0448(6) Uani d S 1 . .
C C11 0.4269(2) 0.75534(10) 0.1150(3) 0.0514(5) Uani d . 1 . .
H H11 0.3774 0.7362 0.0214 0.062 Uiso calc R 1 . .
C C12 0.4249(3) 0.81458(11) 0.1144(4) 0.0619(7) Uani d . 1 . .
H H12 0.3725 0.8338 0.0221 0.074 Uiso calc R 1 . .
C C13 0.5 0.84570(16) 0.25 0.0693(12) Uani d S 1 . .
C C14 0.4308(7) 0.93622(17) 0.1067(8) 0.165(3) Uani d . 1 . .
H H14A 0.4413 0.9171 0.0219 0.247 Uiso calc R 1 . .
H H14B 0.4663 0.9741 0.1179 0.247 Uiso calc R 1 . .
H H14C 0.3385 0.9382 0.0841 0.247 Uiso calc R 1 . .
N N1 0.6555(2) 0.63575(7) 0.1870(3) 0.0482(4) Uani d . 1 . .
N N2 0.6653(3) 0.53181(9) 0.1558(3) 0.0629(6) Uani d . 1 . .
N N3 0.5 0.54975(11) 0.25 0.0477(6) Uani d S 1 . .
N N4 0.5 0.90524(18) 0.25 0.139(3) Uani d S 1 . .
Pt Pt1 0.5 0.636758(4) 0.25 0.04338(4) Uani d S 1 . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0527(13) 0.0446(12) 0.0757(17) -0.0009(10) 0.0295(12) 0.0007(11)
C2 0.0560(14) 0.0578(15) 0.086(2) -0.0018(12) 0.0345(14) 0.0079(14)
C3 0.073(2) 0.073(2) 0.113(3) 0.0110(15) 0.061(2) 0.0132(18)
C4 0.083(2) 0.0587(16) 0.112(3) 0.0181(15) 0.063(2) 0.0102(17)
C5 0.0600(14) 0.0449(12) 0.0686(15) 0.0122(11) 0.0320(12) 0.0107(11)
C6 0.0732(16) 0.0340(10) 0.0562(13) 0.0082(10) 0.0295(12) 0.0046(9)
C7 0.092(2) 0.0338(10) 0.0542(14) 0.0049(11) 0.0318(13) 0.0040(9)
C8 0.120(3) 0.0401(12) 0.0721(18) 0.0169(15) 0.0487(19) 0.0054(12)
C9 0.151(4) 0.0357(12) 0.071(2) 0.0128(16) 0.048(2) 0.0011(12)
C10 0.0467(15) 0.0316(13) 0.0569(17) 0 0.0227(13) 0
C11 0.0496(12) 0.0443(11) 0.0579(13) 0.0014(9) 0.0203(10) 0.0031(10)
C12 0.0671(16) 0.0464(13) 0.0796(18) 0.0143(12) 0.0381(14) 0.0202(12)
C13 0.089(3) 0.0322(15) 0.112(4) 0 0.068(3) 0
C14 0.252(8) 0.051(2) 0.268(8) 0.060(3) 0.184(7) 0.060(3)
N1 0.0494(10) 0.0388(9) 0.0564(11) 0.0051(7) 0.0224(9) 0.0049(8)
N2 0.0807(15) 0.0404(10) 0.0789(15) 0.0159(10) 0.0447(13) 0.0105(10)
N3 0.0588(15) 0.0314(11) 0.0552(15) 0 0.0262(13) 0
N4 0.226(8) 0.0347(19) 0.173(6) 0 0.102(6) 0
Pt1 0.04678(7) 0.03075(6) 0.05133(7) 0 0.01950(5) 0

_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.364(4) ?
C1 N1 . 1.367(3) ?
C1 H1 . 0.93 ?
C2 C3 . 1.378(4) ?
C2 H2 . 0.93 ?
C3 C4 . 1.365(4) ?
C3 H3 . 0.93 ?
C4 C5 . 1.410(4) ?
C4 H4 . 0.93 ?
C5 N1 . 1.372(3) ?
C5 N2 . 1.376(3) ?
C6 N2 . 1.286(3) ?
C6 N3 . 1.360(3) ?
C6 C7 . 1.480(3) ?
C7 C7 2_655 1.381(6) ?
C7 C8 . 1.388(4) ?
C8 C9 . 1.395(5) ?
C8 H8 . 0.93 ?
C9 C9 2_655 1.370(9) ?
C9 H9 . 0.93 ?
C10 C11 . 1.400(3) ?
C10 C11 2_655 1.400(3) ?
C10 Pt1 . 2.022(3) ?
C11 C12 . 1.388(4) ?
C11 H11 . 0.93 ?
C12 C13 . 1.394(4) ?
C12 H12 . 0.93 ?
C13 C12 2_655 1.394(4) ?
C13 N4 . 1.395(5) ?
C14 N4 . 1.430(6) ?
C14 H14A . 0.96 ?
C14 H14B . 0.96 ?
C14 H14C . 0.96 ?
N1 Pt1 . 2.053(2) ?
N3 C6 2_655 1.360(3) ?
N3 Pt1 . 2.038(3) ?
N4 C14 2_655 1.430(6) ?
Pt1 N1 2_655 2.053(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 N1 . . 124.8(3) ?
C2 C1 H1 . . 117.6 ?
N1 C1 H1 . . 117.6 ?
C1 C2 C3 . . 119.2(3) ?
C1 C2 H2 . . 120.4 ?
C3 C2 H2 . . 120.4 ?
C4 C3 C2 . . 117.8(3) ?
C4 C3 H3 . . 121.1 ?
C2 C3 H3 . . 121.1 ?
C3 C4 C5 . . 121.9(3) ?
C3 C4 H4 . . 119.0 ?
C5 C4 H4 . . 119.0 ?
N1 C5 N2 . . 127.1(2) ?
N1 C5 C4 . . 120.0(2) ?
N2 C5 C4 . . 112.9(2) ?
N2 C6 N3 . . 129.3(2) ?
N2 C6 C7 . . 122.8(2) ?
N3 C6 C7 . . 107.9(2) ?
C7 C7 C8 2_655 . 121.53(19) ?
C7 C7 C6 2_655 . 106.78(15) ?
C8 C7 C6 . . 131.7(3) ?
C7 C8 C9 . . 116.9(3) ?
C7 C8 H8 . . 121.6 ?
C9 C8 H8 . . 121.6 ?
C9 C9 C8 2_655 . 121.6(2) ?
C9 C9 H9 2_655 . 119.2 ?
C8 C9 H9 . . 119.2 ?
C11 C10 C11 . 2_655 114.7(3) ?
C11 C10 Pt1 . . 122.67(15) ?
C11 C10 Pt1 2_655 . 122.67(15) ?
C12 C11 C10 . . 123.1(3) ?
C12 C11 H11 . . 118.5 ?
C10 C11 H11 . . 118.5 ?
C11 C12 C13 . . 121.1(3) ?
C11 C12 H12 . . 119.4 ?
C13 C12 H12 . . 119.4 ?
C12 C13 C12 2_655 . 116.9(3) ?
C12 C13 N4 2_655 . 121.53(17) ?
C12 C13 N4 . . 121.53(17) ?
N4 C14 H14A . . 109.5 ?
N4 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
N4 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C1 N1 C5 . . 116.2(2) ?
C1 N1 Pt1 . . 119.94(16) ?
C5 N1 Pt1 . . 123.82(17) ?
C6 N2 C5 . . 125.1(2) ?
C6 N3 C6 . 2_655 110.5(3) ?
C6 N3 Pt1 . . 124.73(14) ?
C6 N3 Pt1 2_655 . 124.73(14) ?
C13 N4 C14 . . 120.5(3) ?
C13 N4 C14 . 2_655 120.5(3) ?
C14 N4 C14 . 2_655 119.0(6) ?
C10 Pt1 N3 . . 180.0 ?
C10 Pt1 N1 . . 90.66(5) ?
N3 Pt1 N1 . . 89.34(5) ?
C10 Pt1 N1 . 2_655 90.66(5) ?
N3 Pt1 N1 . 2_655 89.34(5) ?
N1 Pt1 N1 . 2_655 178.68(10) ?