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


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       2006rashidi@gmail.com
_publ_contact_author_name        'Mehdi Rashidi'
loop_
_publ_author_name
'Elham Tabei'
'Hamidreza Samouei'
'Mehdi Rashidi'

data_esta025
_database_code_depnum_ccdc_archive 'CCDC 831051'
#TrackingRef '- ESTA025.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H15 I2 N2 P Pt'
_chemical_formula_sum            'C17 H15 I2 N2 P Pt'
_chemical_formula_weight         727.17

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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/n
_symmetry_space_group_name_Hall  '-P 2 yn'

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'

_cell_length_a                   8.8108(5)
_cell_length_b                   27.2138(14)
_cell_length_c                   8.9464(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.732(3)
_cell_angle_gamma                90.00
_cell_volume                     1881.01(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9431
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      29.08

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
_exptl_absorpt_coefficient_mu    10.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2935
_exptl_absorpt_correction_T_max  0.4779
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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 APEX-II CCD'
_diffrn_measurement_method       '\f and w\ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            69227
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4318
_reflns_number_gt                3974
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0437P)^2^+26.5219P] 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         4318
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0994
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.145
_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 0.82577(4) 0.418608(10) 0.38833(4) 0.01311(10) Uani 1 1 d . . .
I1 I 0.77123(8) 0.45550(2) 0.09057(7) 0.02218(14) Uani 1 1 d . . .
I2 I 0.92388(7) 0.336300(18) 0.31549(7) 0.01920(13) Uani 1 1 d . . .
P1 P 0.8596(3) 0.38776(7) 0.6298(2) 0.0132(4) Uani 1 1 d . . .
N1 N 0.7574(9) 0.4822(3) 0.4705(8) 0.0173(14) Uani 1 1 d . . .
N2 N 0.8380(9) 0.4382(2) 0.7236(9) 0.0185(14) Uani 1 1 d . . .
H20 H 0.8633 0.4373 0.8315 0.022 Uiso 1 1 calc R . .
C1 C 0.6958(11) 0.5233(3) 0.3760(11) 0.0205(17) Uani 1 1 d . . .
H1 H 0.6750 0.5232 0.2615 0.025 Uiso 1 1 calc R . .
C2 C 0.6617(12) 0.5662(3) 0.4414(11) 0.0247(18) Uani 1 1 d . . .
H2 H 0.6243 0.5953 0.3747 0.030 Uiso 1 1 calc R . .
C3 C 0.6834(12) 0.5653(3) 0.6041(12) 0.0250(19) Uani 1 1 d . . .
H3 H 0.6568 0.5936 0.6489 0.030 Uiso 1 1 calc R . .
C4 C 0.7428(12) 0.5240(3) 0.7020(12) 0.0226(18) Uani 1 1 d . . .
H4 H 0.7593 0.5234 0.8150 0.027 Uiso 1 1 calc R . .
C5 C 0.7793(10) 0.4822(3) 0.6308(10) 0.0153(15) Uani 1 1 d . . .
C6 C 1.0622(11) 0.3616(3) 0.7839(9) 0.0170(15) Uani 1 1 d . . .
C7 C 1.1992(11) 0.3922(3) 0.8882(10) 0.0207(17) Uani 1 1 d . . .
H7 H 1.1847 0.4269 0.8807 0.025 Uiso 1 1 calc R . .
C8 C 1.3583(12) 0.3717(4) 1.0041(11) 0.0257(19) Uani 1 1 d . . .
H8 H 1.4520 0.3923 1.0769 0.031 Uiso 1 1 calc R . .
C9 C 1.3784(11) 0.3211(4) 1.0121(11) 0.0248(18) Uani 1 1 d . . .
H9 H 1.4877 0.3073 1.0886 0.030 Uiso 1 1 calc R . .
C10 C 1.2430(12) 0.2904(4) 0.9114(12) 0.029(2) Uani 1 1 d . . .
H10 H 1.2577 0.2557 0.9203 0.035 Uiso 1 1 calc R . .
C11 C 1.0853(11) 0.3108(3) 0.7970(11) 0.0198(16) Uani 1 1 d . . .
H11 H 0.9917 0.2898 0.7264 0.024 Uiso 1 1 calc R . .
C12 C 0.6982(10) 0.3448(3) 0.6186(10) 0.0153(15) Uani 1 1 d . . .
C13 C 0.7006(11) 0.3283(3) 0.7674(11) 0.0209(17) Uani 1 1 d . . .
H13 H 0.7908 0.3381 0.8758 0.025 Uiso 1 1 calc R . .
C14 C 0.5713(11) 0.2977(3) 0.7556(12) 0.0249(19) Uani 1 1 d . . .
H14 H 0.5756 0.2853 0.8569 0.030 Uiso 1 1 calc R . .
C15 C 0.4350(12) 0.2846(4) 0.5993(13) 0.028(2) Uani 1 1 d . . .
H15 H 0.3438 0.2646 0.5936 0.034 Uiso 1 1 calc R . .
C16 C 0.4320(12) 0.3006(3) 0.4516(11) 0.0218(17) Uani 1 1 d . . .
H16 H 0.3391 0.2913 0.3440 0.026 Uiso 1 1 calc R . .
C17 C 0.5639(11) 0.3302(3) 0.4593(10) 0.0198(16) Uani 1 1 d . . .
H17 H 0.5632 0.3405 0.3575 0.024 Uiso 1 1 calc R . .

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 0.01534(16) 0.00989(15) 0.01409(15) 0.00000(10) 0.00707(12) -0.00079(10)
I1 0.0362(3) 0.0158(3) 0.0173(3) 0.00151(19) 0.0150(2) -0.0006(2)
I2 0.0251(3) 0.0124(2) 0.0216(3) -0.00264(19) 0.0125(2) 0.0010(2)
P1 0.0163(9) 0.0077(9) 0.0152(9) -0.0007(7) 0.0072(8) -0.0002(7)
N1 0.017(3) 0.021(4) 0.014(3) 0.003(3) 0.008(3) 0.000(3)
N2 0.030(4) 0.007(3) 0.016(3) 0.005(3) 0.009(3) 0.002(3)
C1 0.026(4) 0.019(4) 0.020(4) 0.004(3) 0.013(3) 0.005(3)
C2 0.033(5) 0.016(4) 0.025(4) 0.007(3) 0.014(4) 0.011(4)
C3 0.034(5) 0.014(4) 0.034(5) 0.005(3) 0.021(4) 0.009(4)
C4 0.031(5) 0.015(4) 0.028(4) 0.001(3) 0.019(4) 0.004(3)
C5 0.022(4) 0.004(3) 0.021(4) 0.002(3) 0.011(3) -0.001(3)
C6 0.021(4) 0.019(4) 0.011(3) -0.003(3) 0.007(3) 0.003(3)
C7 0.021(4) 0.020(4) 0.017(4) 0.004(3) 0.007(3) -0.005(3)
C8 0.024(4) 0.031(5) 0.019(4) -0.001(3) 0.007(4) -0.005(4)
C9 0.011(4) 0.035(5) 0.021(4) 0.001(4) 0.002(3) 0.004(4)
C10 0.031(5) 0.028(5) 0.027(5) -0.006(4) 0.014(4) 0.001(4)
C11 0.019(4) 0.017(4) 0.020(4) -0.005(3) 0.007(3) -0.002(3)
C12 0.018(4) 0.010(3) 0.018(4) 0.003(3) 0.008(3) 0.002(3)
C13 0.021(4) 0.016(4) 0.021(4) 0.001(3) 0.006(3) 0.000(3)
C14 0.022(4) 0.029(5) 0.028(4) 0.011(4) 0.014(4) 0.002(4)
C15 0.023(4) 0.030(5) 0.037(5) 0.011(4) 0.018(4) -0.002(4)
C16 0.026(4) 0.009(4) 0.027(4) -0.001(3) 0.009(4) -0.003(3)
C17 0.020(4) 0.021(4) 0.017(4) 0.003(3) 0.008(3) 0.003(3)

_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 N1 2.079(7) . ?
Pt1 P1 2.200(2) . ?
Pt1 I2 2.5944(6) . ?
Pt1 I1 2.6654(6) . ?
P1 N2 1.667(7) . ?
P1 C6 1.796(8) . ?
P1 C12 1.806(8) . ?
N1 C1 1.350(11) . ?
N1 C5 1.352(10) . ?
N2 C5 1.405(9) . ?
N2 H20 0.8800 . ?
C1 C2 1.401(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.374(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.364(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(11) . ?
C4 H4 0.9500 . ?
C6 C7 1.393(11) . ?
C6 C11 1.397(12) . ?
C7 C8 1.399(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(13) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.395(11) . ?
C12 C17 1.403(11) . ?
C13 C14 1.374(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(12) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?

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
N1 Pt1 P1 84.01(19) . . ?
N1 Pt1 I2 174.53(18) . . ?
P1 Pt1 I2 90.75(5) . . ?
N1 Pt1 I1 95.54(18) . . ?
P1 Pt1 I1 177.71(6) . . ?
I2 Pt1 I1 89.767(19) . . ?
N2 P1 C6 104.5(4) . . ?
N2 P1 C12 106.5(4) . . ?
C6 P1 C12 104.6(4) . . ?
N2 P1 Pt1 100.7(2) . . ?
C6 P1 Pt1 121.3(3) . . ?
C12 P1 Pt1 117.5(3) . . ?
C1 N1 C5 118.3(7) . . ?
C1 N1 Pt1 124.5(5) . . ?
C5 N1 Pt1 117.2(5) . . ?
C5 N2 P1 120.1(6) . . ?
C5 N2 H20 119.9 . . ?
P1 N2 H20 119.9 . . ?
N1 C1 C2 122.1(8) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 118.6(8) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C4 C3 C2 120.7(8) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 118.3(8) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N1 C5 N2 116.8(7) . . ?
N1 C5 C4 122.0(7) . . ?
N2 C5 C4 121.2(7) . . ?
C7 C6 C11 119.5(8) . . ?
C7 C6 P1 120.0(6) . . ?
C11 C6 P1 120.5(6) . . ?
C6 C7 C8 119.6(8) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 119.6(8) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 121.3(8) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 119.1(9) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C6 120.9(8) . . ?
C10 C11 H11 119.6 . . ?
C6 C11 H11 119.6 . . ?
C13 C12 C17 119.8(8) . . ?
C13 C12 P1 120.4(6) . . ?
C17 C12 P1 119.8(6) . . ?
C14 C13 C12 119.4(8) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 121.3(8) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 119.7(8) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.4(8) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 119.5(8) . . ?
C16 C17 H17 120.3 . . ?
C12 C17 H17 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Pt1 P1 N2 -8.5(3) . . . . ?
I2 Pt1 P1 N2 170.0(3) . . . . ?
N1 Pt1 P1 C6 -123.0(4) . . . . ?
I2 Pt1 P1 C6 55.5(3) . . . . ?
N1 Pt1 P1 C12 106.6(3) . . . . ?
I2 Pt1 P1 C12 -74.9(3) . . . . ?
P1 Pt1 N1 C1 -173.5(7) . . . . ?
I1 Pt1 N1 C1 4.2(7) . . . . ?
P1 Pt1 N1 C5 7.6(6) . . . . ?
I1 Pt1 N1 C5 -174.6(6) . . . . ?
C6 P1 N2 C5 137.0(6) . . . . ?
C12 P1 N2 C5 -112.7(7) . . . . ?
Pt1 P1 N2 C5 10.4(7) . . . . ?
C5 N1 C1 C2 2.8(13) . . . . ?
Pt1 N1 C1 C2 -176.0(7) . . . . ?
N1 C1 C2 C3 -3.4(14) . . . . ?
C1 C2 C3 C4 2.3(14) . . . . ?
C2 C3 C4 C5 -0.8(14) . . . . ?
C1 N1 C5 N2 177.9(7) . . . . ?
Pt1 N1 C5 N2 -3.2(9) . . . . ?
C1 N1 C5 C4 -1.2(12) . . . . ?
Pt1 N1 C5 C4 177.7(6) . . . . ?
P1 N2 C5 N1 -5.7(10) . . . . ?
P1 N2 C5 C4 173.4(7) . . . . ?
C3 C4 C5 N1 0.2(13) . . . . ?
C3 C4 C5 N2 -178.9(8) . . . . ?
N2 P1 C6 C7 -35.5(7) . . . . ?
C12 P1 C6 C7 -147.2(7) . . . . ?
Pt1 P1 C6 C7 77.1(7) . . . . ?
N2 P1 C6 C11 146.4(7) . . . . ?
C12 P1 C6 C11 34.7(7) . . . . ?
Pt1 P1 C6 C11 -101.1(7) . . . . ?
C11 C6 C7 C8 0.2(12) . . . . ?
P1 C6 C7 C8 -177.9(6) . . . . ?
C6 C7 C8 C9 0.9(13) . . . . ?
C7 C8 C9 C10 -1.9(14) . . . . ?
C8 C9 C10 C11 1.7(14) . . . . ?
C9 C10 C11 C6 -0.5(13) . . . . ?
C7 C6 C11 C10 -0.4(12) . . . . ?
P1 C6 C11 C10 177.7(7) . . . . ?
N2 P1 C12 C13 -60.7(7) . . . . ?
C6 P1 C12 C13 49.7(7) . . . . ?
Pt1 P1 C12 C13 -172.5(6) . . . . ?
N2 P1 C12 C17 115.6(7) . . . . ?
C6 P1 C12 C17 -134.1(7) . . . . ?
Pt1 P1 C12 C17 3.7(8) . . . . ?
C17 C12 C13 C14 0.3(12) . . . . ?
P1 C12 C13 C14 176.5(7) . . . . ?
C12 C13 C14 C15 -2.7(14) . . . . ?
C13 C14 C15 C16 3.0(15) . . . . ?
C14 C15 C16 C17 -0.7(14) . . . . ?
C15 C16 C17 C12 -1.6(13) . . . . ?
C13 C12 C17 C16 1.8(12) . . . . ?
P1 C12 C17 C16 -174.4(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.762
_refine_diff_density_min         -1.801
_refine_diff_density_rms         0.240