Supporting Information Synthesis, Structures and Properties of Novel Platinum(II) Acetylide Complexes and Polymers with Tri(tolyl)phosphine as the Auxiliary Ligand Abu Ali Ibn Sina ∙ S. M. Ibrahim Al-Rafia ∙ Md. Faruak Ahmad ∙ Ratan Kumar Paul ∙ S. M. Saiful Islam ∙ Muhammad Younus ∙ Paul R. Raithby ∙ Cheuk-Lam Ho ∙ Yih Hsing Lo ∙ Li Liu ∙ Hua Li ∙ Wai-Yeung Wong
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Synthesis, Structures and Properties of Novel … Ho ∙ Yih Hsing Lo ∙ Li Liu ∙ Hua Li ∙ Wai-Yeung ... _exptl_absorpt_correction_type ... H18 H -0.0734 0.3631 -0.3720 0.028
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Supporting Information
Synthesis, Structures and Properties of Novel Platinum(II) Acetylide Complexes and Polymers with Tri(tolyl)phosphine as the Auxiliary Ligand
Abu Ali Ibn Sina ∙ S. M. Ibrahim Al-Rafia ∙ Md. Faruak Ahmad ∙ Ratan
Kumar Paul ∙ S. M. Saiful Islam ∙ Muhammad Younus ∙ Paul R. Raithby ∙
Cheuk-Lam Ho ∙ Yih Hsing Lo ∙ Li Liu ∙ Hua Li ∙ Wai-Yeung Wong
Figure S1. 1H NMR spectrum of 1 in CDCl3.
Figure S2. 13C NMR spectrum of 1 in CDCl3.
Figure S3. 1H NMR spectrum of 2 in CDCl3.
Figure S4. 13C NMR spectrum of 2 in CDCl3.
Figure S5. 1H NMR spectrum of 4 in CDCl3.
Figure S6. 13C NMR spectrum of 4 in CDCl3.
data_publication_text _publ_requested_journal 'J. Inorg. Organomet.' _publ_contact_author_name 'Professor Paul R Raithby' _publ_contact_author_address ;Department of Chemistry University of Bath Bath BA2 7AY UK ; _publ_contact_author_email [email protected] _publ_contact_author_phone +441225383183 _publ_contact_author_fax +441225386231 loop_ _publ_author_name _publ_author_address 'Raithby, Paul R' ;Department of Chemistry University of Bath Bath BA2 7AY UK ; 'Ibn Sina, Abu Ali' 'Department of Chemistry, Shahjalal University of Science and Technology, Sylhet-3114, Bangladesh' 'Al-Rafia, S. M. Ibrahim' 'Department of Chemistry, Shahjalal University of Science and Technology, Sylhet-3114, Bangladesh' 'Ahmad, md. Faruak' 'Department of Chemistry, Shahjalal University of Science and Technology, Sylhet-3114, Bangladesh' 'Kumar Paul, Ratan' 'Department of Chemistry, Shahjalal University of Science and Technology, Sylhet-3114, Bangladesh' 'Islam, S. M. Saiful' 'Department of Chemistry, Shahjalal University of Science and Technology, Sylhet-3114, Bangladesh' 'Younus, Muhammad' 'Department of Chemistry, Shahjalal University of Science and Technology, Sylhet-3114, Bangladesh' 'Wong, Wai-Yeung' 'Department of Chemistry, Hong Kong Baptist University, Hong Kong, PR China' data_p09prr71 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C58 H50 N2 O4 P2 Pt' _chemical_formula_weight 1096.03
; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) ; _computing_structure_solution 'SIR97 (Giacovazzo et al, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.0378P)^2^+0.4288P] 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 8851 _refine_ls_number_parameters 307 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0136 _refine_ls_R_factor_gt 0.0135 _refine_ls_wR_factor_ref 0.0353 _refine_ls_wR_factor_gt 0.0353 _refine_ls_goodness_of_fit_ref 0.699 _refine_ls_restrained_S_all 0.699 _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 C1 C -0.06926(11) 0.00099(10) 0.14422(9) 0.01673(17) Uani 1 1 d . . . C2 C -0.11289(12) 0.00486(11) 0.23048(10) 0.01937(18) Uani 1 1 d . . . C3 C -0.16910(11) 0.00923(11) 0.33025(9) 0.01812(18) Uani 1 1 d . . . C4 C -0.15680(11) -0.06681(11) 0.41866(9) 0.01770(17) Uani 1 1 d . . . H4 H -0.1102 -0.1216 0.4125 0.021 Uiso 1 1 calc R . . C5 C -0.21186(11) -0.06294(11) 0.51480(9) 0.01870(18) Uani 1 1 d . . . H5 H -0.2035 -0.1145 0.5744 0.022 Uiso 1 1 calc R . . C6 C -0.27938(11) 0.01772(11) 0.52195(9) 0.01916(18) Uani 1 1 d . . . C7 C -0.29244(14) 0.09531(13) 0.43711(11) 0.0249(2) Uani 1 1 d . . . H7 H -0.3381 0.1507 0.4446 0.030 Uiso 1 1 calc R . . C8 C -0.23763(14) 0.09052(13) 0.34114(11) 0.0251(2) Uani 1 1 d . . . H8 H -0.2464 0.1426 0.2821 0.030 Uiso 1 1 calc R . . C9 C -0.13560(11) 0.22372(10) 0.01615(9) 0.01498(16) Uani 1 1 d . . . C10 C -0.26351(11) 0.13411(11) -0.05973(9) 0.01869(18) Uani 1 1 d . . . H10 H -0.2646 0.0715 -0.1182 0.022 Uiso 1 1 calc R . . C11 C -0.38947(12) 0.13592(12) -0.05021(11) 0.0226(2) Uani 1 1 d . . . H11 H -0.4751 0.0764 -0.1039 0.027 Uiso 1 1 calc R . . C12 C -0.39137(12) 0.22395(12) 0.03719(12) 0.0236(2) Uani 1 1 d . . . C13 C -0.26431(13) 0.30977(12) 0.11477(11) 0.0227(2) Uani 1 1 d . . . H13 H -0.2643 0.3687 0.1759 0.027 Uiso 1 1 calc R . . C14 C -0.13701(12) 0.31125(10) 0.10488(10) 0.01843(18) Uani 1 1 d . . . H14 H -0.0514 0.3715 0.1583 0.022 Uiso 1 1 calc R . . C15 C -0.52705(15) 0.22720(16) 0.04887(16) 0.0372(3) Uani 1 1 d . . . H15A H -0.5486 0.1986 0.1225 0.056 Uiso 1 1 calc R . . H15B H -0.6046 0.1655 -0.0154 0.056 Uiso 1 1 calc R . . H15C H -0.5159 0.3196 0.0471 0.056 Uiso 1 1 calc R . . C16 C 0.06281(11) 0.28957(9) -0.13230(8) 0.01452(16) Uani 1 1 d . . . C17 C -0.03700(12) 0.30516(11) -0.21447(9) 0.01901(18) Uani 1 1 d . . . H17 H -0.1281 0.2826 -0.2011 0.023 Uiso 1 1 calc R . . C18 C -0.00388(14) 0.35373(12) -0.31648(10) 0.0237(2) Uani 1 1 d . . . H18 H -0.0734 0.3631 -0.3720 0.028 Uiso 1 1 calc R . . C19 C 0.12865(14) 0.38859(12) -0.33832(10) 0.0240(2) Uani 1 1 d . . . C20 C 0.22905(13) 0.37476(12) -0.25475(10) 0.0224(2) Uani 1 1 d . . . H20 H 0.3210 0.3998 -0.2673 0.027 Uiso 1 1 calc R . . C21 C 0.19672(12) 0.32501(11) -0.15352(10) 0.01849(18) Uani 1 1 d . . . H21 H 0.2661 0.3150 -0.0983 0.022 Uiso 1 1 calc R . . C22 C 0.1633(2) 0.44034(19) -0.44930(14) 0.0416(4) Uani 1 1 d . . . H22A H 0.0755 0.4183 -0.5062 0.062 Uiso 1 1 calc R . . H22B H 0.2151 0.3974 -0.4801 0.062 Uiso 1 1 calc R . . H22C H 0.2219 0.5389 -0.4335 0.062 Uiso 1 1 calc R . . C23 C 0.16600(10) 0.33969(10) 0.11316(8) 0.01433(16) Uani 1 1 d . . . C24 C 0.20730(12) 0.47822(10) 0.11348(10) 0.01957(19) Uani 1 1 d . . . H24 H 0.1642 0.5075 0.0511 0.023 Uiso 1 1 calc R . . C25 C 0.31085(12) 0.57297(11) 0.20433(10) 0.01998(19) Uani 1 1 d . . . H25 H 0.3374 0.6666 0.2038 0.024 Uiso 1 1 calc R . . C26 C 0.37638(11) 0.53245(11) 0.29645(9) 0.01725(17) Uani 1 1 d . . . C27 C 0.33812(12) 0.39460(11) 0.29348(10) 0.02025(19) Uani 1 1 d . . . H27 H 0.3844 0.3658 0.3541 0.024 Uiso 1 1 calc R . . C28 C 0.23340(11) 0.29850(10) 0.20338(9) 0.01721(17) Uani 1 1 d . . . H28 H 0.2079 0.2050 0.2034 0.021 Uiso 1 1 calc R . . C29 C 0.48440(13) 0.63682(12) 0.39583(11) 0.0252(2) Uani 1 1 d . . . H29A H 0.4365 0.6535 0.4529 0.038 Uiso 1 1 calc R . . H29B H 0.5369 0.7214 0.3671 0.038 Uiso 1 1 calc R . .
H29C H 0.5502 0.6036 0.4323 0.038 Uiso 1 1 calc R . . N1 N -0.34164(11) 0.01862(11) 0.62115(9) 0.02442(19) Uani 1 1 d . . . O1 O -0.35645(13) -0.07027(12) 0.68232(9) 0.0350(2) Uani 1 1 d . . . O2 O -0.37824(11) 0.10766(11) 0.63796(9) 0.0322(2) Uani 1 1 d . . . P1 P 0.02430(3) 0.21619(2) -0.00167(2) 0.01260(4) Uani 1 1 d . . . Pt1 Pt 0.0000 0.0000 0.0000 0.01220(2) Uani 1 2 d S . . 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 C1 0.0212(4) 0.0119(4) 0.0176(4) 0.0032(3) 0.0049(4) 0.0077(3) C2 0.0231(5) 0.0155(4) 0.0194(5) 0.0028(3) 0.0065(4) 0.0080(4) C3 0.0198(4) 0.0167(4) 0.0165(4) 0.0011(3) 0.0053(4) 0.0068(4) C4 0.0189(4) 0.0166(4) 0.0167(4) 0.0009(3) 0.0044(3) 0.0073(3) C5 0.0192(4) 0.0186(4) 0.0152(4) 0.0012(3) 0.0035(3) 0.0061(4) C6 0.0184(4) 0.0209(4) 0.0156(4) -0.0012(3) 0.0056(3) 0.0064(4) C7 0.0300(6) 0.0279(5) 0.0244(5) 0.0044(4) 0.0104(4) 0.0183(5) C8 0.0346(6) 0.0280(5) 0.0221(5) 0.0082(4) 0.0117(5) 0.0200(5) C9 0.0179(4) 0.0132(4) 0.0157(4) 0.0041(3) 0.0045(3) 0.0082(3) C10 0.0193(4) 0.0174(4) 0.0180(4) 0.0035(3) 0.0045(4) 0.0070(4) C11 0.0172(4) 0.0219(5) 0.0268(5) 0.0079(4) 0.0041(4) 0.0071(4) C12 0.0220(5) 0.0213(5) 0.0349(6) 0.0126(4) 0.0114(4) 0.0139(4) C13 0.0270(5) 0.0188(5) 0.0298(6) 0.0062(4) 0.0112(4) 0.0151(4) C14 0.0222(5) 0.0152(4) 0.0204(5) 0.0022(3) 0.0050(4) 0.0108(4) C15 0.0262(6) 0.0349(7) 0.0605(10) 0.0124(6) 0.0154(6) 0.0201(5) C16 0.0190(4) 0.0112(4) 0.0137(4) 0.0025(3) 0.0033(3) 0.0073(3) C17 0.0208(5) 0.0187(4) 0.0177(4) 0.0068(3) 0.0035(4) 0.0091(4) C18 0.0300(6) 0.0248(5) 0.0180(5) 0.0092(4) 0.0046(4) 0.0138(4) C19 0.0363(6) 0.0212(5) 0.0201(5) 0.0092(4) 0.0122(4) 0.0154(5) C20 0.0281(5) 0.0209(5) 0.0248(5) 0.0082(4) 0.0136(4) 0.0135(4) C21 0.0216(5) 0.0172(4) 0.0201(5) 0.0053(3) 0.0067(4) 0.0109(4) C22 0.0575(10) 0.0540(9) 0.0317(7) 0.0274(7) 0.0262(7) 0.0331(8) C23 0.0170(4) 0.0125(4) 0.0135(4) 0.0022(3) 0.0022(3) 0.0072(3) C24 0.0228(5) 0.0133(4) 0.0187(5) 0.0027(3) -0.0021(4) 0.0073(4) C25 0.0214(5) 0.0130(4) 0.0213(5) 0.0016(3) 0.0006(4) 0.0059(4) C26 0.0154(4) 0.0170(4) 0.0162(4) 0.0005(3) 0.0023(3) 0.0053(3) C27 0.0226(5) 0.0190(4) 0.0165(4) 0.0029(3) -0.0012(4) 0.0094(4) C28 0.0202(4) 0.0150(4) 0.0164(4) 0.0037(3) 0.0016(3) 0.0089(4) C29 0.0221(5) 0.0229(5) 0.0212(5) -0.0026(4) -0.0020(4) 0.0054(4) N1 0.0219(4) 0.0295(5) 0.0182(4) -0.0027(4) 0.0064(3) 0.0085(4) O1 0.0449(6) 0.0406(6) 0.0241(4) 0.0085(4) 0.0190(4) 0.0189(5) O2 0.0318(5) 0.0394(5) 0.0295(5) -0.0035(4) 0.0115(4) 0.0193(4) P1 0.01569(10) 0.01057(9) 0.01194(10) 0.00208(8) 0.00247(8) 0.00656(8) Pt1 0.01624(3) 0.00966(2) 0.01178(3) 0.00241(1) 0.00383(2) 0.00653(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)