# 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 '- Margiotta_cif.cif' _audit_creation_method SHELXL-97 # SUBMISSION DETAILS ##################################### _publ_contact_author ;Prof. G. Natile ? ; _publ_contact_author_address ;Dipartimento Farmaco-Chimico Universit\`a degli Studi di Bari via E. Orabona 4 70125 Bari Italy ; _publ_contact_letter ; ? ; _publ_contact_author_phone '++39 080 5442774' _publ_contact_author_fax '++39 080 5442230' _publ_contact_author_email natile@farmchim.uniba.it # AUTHOR LIST ############################################ loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Sara Piccinonna' ? ;Dipartimento Farmaco-Chimico Universit\`a degli Studi di Bari via E. Orabona 4 70125 Bari Italy ; 'Nicola Margiotta' ? ;Dipartimento Farmaco-Chimico Universit\`a degli Studi di Bari via E. Orabona 4 70125 Bari Italy ; 'Concetta Pacifico' ? ;Dipartimento Farmaco-Chimico Universit\`a degli Studi di Bari via E. Orabona 4 70125 Bari Italy ; 'Antonio Lopalco' ? ;Dipartimento Farmaco-Chimico Universit\`a degli Studi di Bari via E. Orabona 4 70125 Bari Italy ; 'Nunzio Denora' ? ;Dipartimento Farmaco-Chimico Universit\`a degli Studi di Bari via E. Orabona 4 70125 Bari Italy ; 'Serena Fedi' ? ;Dipartimento Farmaco-Chimico Universit\`a degli Studi di Bari via E. Orabona 4 70125 Bari Italy ; 'Maddalena Corsini' ? ;Dipartimento Farmaco-Chimico Universit\`a degli Studi di Bari via E. Orabona 4 70125 Bari Italy ; 'Giovanni Natile' ? ;Dipartimento Farmaco-Chimico Universit\`a degli Studi di Bari via E. Orabona 4 70125 Bari Italy ; # DATA SECTION OF BLOCK ################################## data_picciixw _database_code_depnum_ccdc_archive 'CCDC 874671' #TrackingRef '- Margiotta_cif.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C6 H22.25 Cl1.75 N5 O9 P2 Pt2 S0.25, n(H2 O)' _chemical_formula_sum 'C6 H24.25 Cl1.75 N5 O10 P2 Pt2 S0.25' _chemical_formula_weight 848.73 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' S S 0.1246 0.1234 '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 _symmetry_space_group_name_Hall '-P 2ybc' 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 16.4432(10) _cell_length_b 8.3110(5) _cell_length_c 20.0443(12) _cell_angle_alpha 90.00 _cell_angle_beta 111.676(3) _cell_angle_gamma 90.00 _cell_volume 2545.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 294(2) _cell_measurement_reflns_used 71788 _cell_measurement_theta_min 1.33 _cell_measurement_theta_max 33.32 _exptl_crystal_description prismatic _exptl_crystal_colour orange _exptl_crystal_size_max 0.481 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.215 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1580 _exptl_absorpt_coefficient_mu 11.353 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6646 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details '(SADABS; G. M. Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 294(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 'Nonius KappaCCD diffractometer' _diffrn_measurement_method '\f and \w' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 71835 _diffrn_reflns_av_R_equivalents 0.0645 _diffrn_reflns_av_sigmaI/netI 0.0439 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.33 _diffrn_reflns_theta_max 33.32 _reflns_number_total 9797 _reflns_number_gt 7609 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SIR2004 (Burla, 2005)' _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^)+(0.0569P)^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 9797 _refine_ls_number_parameters 301 _refine_ls_number_restraints 22 _refine_ls_R_factor_all 0.0453 _refine_ls_R_factor_gt 0.0339 _refine_ls_wR_factor_ref 0.0987 _refine_ls_wR_factor_gt 0.0952 _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_restrained_S_all 1.004 _refine_ls_shift/su_max 0.005 _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 0.381755(10) 0.469680(17) 0.778935(8) 0.02412(5) Uani 1 1 d . D . Pt2 Pt 0.199622(13) 0.23778(3) 0.764595(12) 0.04301(6) Uani 1 1 d . . . Cl1 Cl 0.52594(8) 0.56405(14) 0.82963(6) 0.0358(2) Uani 1 1 d . . . P2 P 0.33265(8) 0.36921(14) 0.91320(6) 0.0318(2) Uani 1 1 d . . . P1 P 0.39374(8) 0.10888(12) 0.83454(6) 0.0304(2) Uani 1 1 d . . . O6 O 0.3694(2) 0.4965(3) 0.87577(17) 0.0293(6) Uani 1 1 d . D . O2 O 0.4299(2) 0.2435(3) 0.80123(17) 0.0296(6) Uani 1 1 d . D . O3 O 0.4483(3) -0.0417(3) 0.84654(18) 0.0393(8) Uani 1 1 d . G . N1 N 0.3881(3) 0.4585(4) 0.6806(2) 0.0326(8) Uani 1 1 d . . . H1A H 0.4439 0.4697 0.6840 0.039 Uiso 1 1 calc R A 1 H1B H 0.3684 0.3624 0.6604 0.039 Uiso 1 1 calc R A 1 O1 O 0.2972(2) 0.0726(4) 0.79163(19) 0.0431(8) Uani 1 1 d . G . O4 O 0.3775(3) 0.0688(4) 0.9633(2) 0.0442(8) Uani 1 1 d . . . H4 H 0.3658 -0.0154 0.9403 0.066 Uiso 1 1 calc R G . O7 O 0.3428(3) 0.4274(5) 0.98594(19) 0.0453(8) Uani 1 1 d . G . O5 O 0.2388(2) 0.3226(5) 0.86769(19) 0.0436(8) Uani 1 1 d . G . O10 O 0.2597(2) 0.4014(4) 0.72881(17) 0.0365(7) Uani 1 1 d . D . N2 N 0.3356(3) 0.6954(4) 0.7503(2) 0.0363(8) Uani 1 1 d . . . H2A H 0.2782 0.7000 0.7428 0.044 Uiso 1 1 calc R B 1 H2B H 0.3642 0.7656 0.7854 0.044 Uiso 1 1 calc R B 1 N3 N 0.1553(3) 0.1620(7) 0.6617(3) 0.0554(12) Uani 1 1 d . F . H3A H 0.1978 0.1723 0.6437 0.067 Uiso 1 1 calc R . . H3B H 0.1404 0.0574 0.6596 0.067 Uiso 1 1 calc R . . N5 N 0.5102(3) 0.2683(4) 1.0417(2) 0.0376(9) Uani 1 1 d . G . H52 H 0.5585 0.3213 1.0642 0.045 Uiso 1 1 d R . . H51 H 0.4628 0.3159 1.0410 0.045 Uiso 1 1 d R . . H53 H 0.5157 0.1791 1.0610 0.045 Uiso 1 1 d R . . C5 C 0.4016(3) 0.1888(5) 0.9227(2) 0.0304(8) Uani 1 1 d . G . C6 C 0.4967(3) 0.2306(5) 0.9651(2) 0.0318(9) Uani 1 1 d . . . H6A H 0.5336 0.1408 0.9637 0.038 Uiso 1 1 calc R G . H6B H 0.5134 0.3229 0.9434 0.038 Uiso 1 1 calc R . . N4 N 0.0976(3) 0.3908(10) 0.7302(3) 0.0745(18) Uani 1 1 d . F . H4A H 0.0722 0.3977 0.7629 0.089 Uiso 1 1 calc R C 1 H4B H 0.1161 0.4896 0.7239 0.089 Uiso 1 1 calc R C 1 C1 C 0.3338(9) 0.5889(15) 0.6358(5) 0.046(3) Uani 0.65(3) 1 d P D 1 H1C H 0.2724 0.5595 0.6182 0.055 Uiso 0.65(3) 1 calc PR D 1 H1E H 0.3505 0.6100 0.5950 0.055 Uiso 0.65(3) 1 calc PR D 1 C2 C 0.3500(12) 0.7359(11) 0.6836(6) 0.045(3) Uani 0.65(3) 1 d P D 1 H2C H 0.4096 0.7731 0.6953 0.054 Uiso 0.65(3) 1 calc PR D 1 H2E H 0.3107 0.8218 0.6585 0.054 Uiso 0.65(3) 1 calc PR D 1 C1A C 0.3076(15) 0.713(2) 0.6735(9) 0.033(4) Uani 0.35(3) 1 d P D 2 H11A H 0.2501 0.6650 0.6506 0.039 Uiso 0.35(3) 1 calc PR D 2 H12A H 0.3033 0.8261 0.6610 0.039 Uiso 0.35(3) 1 calc PR D 2 C2A C 0.3691(14) 0.6350(17) 0.6479(8) 0.028(4) Uani 0.35(3) 1 d P D 2 H21A H 0.4231 0.6963 0.6625 0.033 Uiso 0.35(3) 1 calc PR D 2 H22A H 0.3450 0.6296 0.5959 0.033 Uiso 0.35(3) 1 calc PR D 2 C3 C 0.0772(6) 0.2602(13) 0.6181(5) 0.105(4) Uani 1 1 d . . . H3C H 0.0960 0.3459 0.5942 0.126 Uiso 1 1 calc R E 1 H3E H 0.0366 0.1925 0.5813 0.126 Uiso 1 1 calc R E 1 C4 C 0.0333(9) 0.328(3) 0.6604(8) 0.101(7) Uani 0.70(3) 1 d P F 1 H4C H -0.0034 0.2471 0.6700 0.121 Uiso 0.70(3) 1 calc PR F 1 H4E H -0.0040 0.4153 0.6342 0.121 Uiso 0.70(3) 1 calc PR F 1 C4A C 0.0679(14) 0.428(3) 0.6458(12) 0.060(8) Uani 0.30(3) 1 d P F 2 H41A H 0.0081 0.4662 0.6255 0.072 Uiso 0.30(3) 1 calc PR F 2 H42A H 0.1064 0.5050 0.6360 0.072 Uiso 0.30(3) 1 calc PR F 2 Cl2 Cl 0.10816(15) 0.0629(3) 0.79422(13) 0.0756(6) Uani 0.75 1 d P G 2 O8 O 0.10816(15) 0.0629(3) 0.79422(13) 0.0756(6) Uani 0.25 1 d PD G 1 S1 S 0.1547(6) -0.1361(10) 0.8106(7) 0.096(3) Uani 0.25 1 d PDU G 1 O13 O 0.1716(16) -0.290(2) 0.7804(17) 0.094(3) Uani 0.25 1 d PDU G 1 O12 O 0.0816(17) -0.216(2) 0.8168(17) 0.096(3) Uani 0.25 1 d PDU G 1 O11 O 0.2531(15) -0.150(2) 0.8932(16) 0.096(3) Uani 0.25 1 d PDU G 1 H11 H 0.2423 -0.1139 0.9270 0.144 Uiso 0.25 1 calc PR G 1 O1W O 0.2710(4) 0.2708(7) 1.0804(3) 0.0782(16) Uani 1 1 d . . . H11W H 0.2685 0.3403 1.0512 0.094 Uiso 1 1 d R . . H12W H 0.2154 0.1985 1.0512 0.094 Uiso 1 1 d 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 0.03160(8) 0.02239(7) 0.02024(7) 0.00114(5) 0.01177(6) 0.00195(5) Pt2 0.03196(10) 0.06084(13) 0.03526(11) 0.00390(8) 0.01128(8) -0.00940(8) Cl1 0.0376(5) 0.0412(5) 0.0300(5) -0.0023(4) 0.0142(4) -0.0068(4) P2 0.0381(6) 0.0376(5) 0.0254(5) 0.0031(4) 0.0185(4) 0.0037(4) P1 0.0432(6) 0.0224(4) 0.0249(5) 0.0005(4) 0.0118(4) -0.0003(4) O6 0.0402(17) 0.0291(13) 0.0219(14) -0.0008(10) 0.0155(12) 0.0016(11) O2 0.0419(17) 0.0249(13) 0.0262(15) 0.0020(10) 0.0176(13) 0.0059(11) O3 0.066(2) 0.0230(14) 0.0294(17) -0.0004(11) 0.0183(16) 0.0046(13) N1 0.038(2) 0.039(2) 0.0230(17) 0.0030(14) 0.0141(15) 0.0016(15) O1 0.053(2) 0.0330(15) 0.0347(19) -0.0016(14) 0.0059(16) -0.0096(15) O4 0.057(2) 0.0407(17) 0.0362(19) 0.0135(14) 0.0188(17) -0.0062(16) O7 0.058(2) 0.057(2) 0.0298(17) 0.0023(15) 0.0258(16) 0.0119(18) O5 0.0344(17) 0.063(2) 0.0367(19) 0.0043(16) 0.0176(15) -0.0024(16) O10 0.0324(16) 0.0460(18) 0.0298(16) 0.0042(13) 0.0100(13) 0.0000(13) N2 0.046(2) 0.0276(16) 0.035(2) 0.0032(15) 0.0149(17) 0.0045(15) N3 0.044(3) 0.078(3) 0.036(2) -0.001(2) 0.005(2) -0.013(2) N5 0.057(3) 0.0307(17) 0.0225(18) -0.0004(13) 0.0115(17) -0.0055(16) C5 0.041(2) 0.0267(17) 0.0252(19) 0.0016(15) 0.0138(17) -0.0046(16) C6 0.039(2) 0.0317(19) 0.026(2) -0.0032(15) 0.0131(18) 0.0000(16) N4 0.040(3) 0.132(6) 0.055(3) 0.007(4) 0.021(2) 0.021(3) C1 0.053(6) 0.049(5) 0.032(4) 0.010(4) 0.010(4) -0.012(5) C2 0.060(8) 0.040(4) 0.040(5) 0.018(3) 0.024(5) -0.001(4) C1A 0.033(8) 0.028(7) 0.042(8) 0.015(5) 0.020(7) 0.010(6) C2A 0.040(9) 0.018(5) 0.025(6) 0.005(4) 0.012(6) -0.006(5) C3 0.074(6) 0.145(9) 0.062(6) 0.002(5) -0.016(5) 0.039(5) C4 0.057(8) 0.167(18) 0.071(9) -0.010(10) 0.015(6) 0.032(10) C4A 0.029(9) 0.092(17) 0.046(12) 0.016(11) -0.002(8) -0.007(10) Cl2 0.0612(12) 0.0906(15) 0.0775(15) 0.0054(12) 0.0286(11) -0.0308(11) O8 0.0612(12) 0.0906(15) 0.0775(15) 0.0054(12) 0.0286(11) -0.0308(11) S1 0.087(5) 0.061(4) 0.166(8) -0.008(4) 0.078(5) -0.016(3) O13 0.086(5) 0.058(4) 0.166(9) -0.010(5) 0.079(6) -0.014(4) O12 0.087(5) 0.062(4) 0.166(9) -0.007(5) 0.078(6) -0.016(4) O11 0.088(5) 0.060(4) 0.166(9) -0.009(5) 0.077(6) -0.019(4) O1W 0.060(3) 0.122(4) 0.056(3) 0.037(3) 0.025(3) 0.008(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 O10 1.967(3) . ? Pt1 N1 2.014(4) . ? Pt1 O2 2.024(3) . ? Pt1 N2 2.026(4) . ? Pt1 O6 2.037(3) . ? Pt1 Cl1 2.3428(11) . ? Pt2 O10 1.965(3) . ? Pt2 N4 2.013(6) . ? Pt2 N3 2.018(5) . ? Pt2 O1 2.028(4) . ? Pt2 O5 2.049(4) . ? Pt2 Cl2 2.3209(19) . ? P2 O7 1.486(4) . ? P2 O5 1.524(4) . ? P2 O6 1.543(3) . ? P2 C5 1.846(5) . ? P1 O3 1.507(3) . ? P1 O2 1.531(3) . ? P1 O1 1.530(4) . ? P1 C5 1.848(4) . ? N1 C1 1.478(10) . ? N1 C2A 1.590(13) . ? O4 C5 1.431(5) . ? N2 C1A 1.443(17) . ? N2 C2 1.481(10) . ? N3 C3 1.501(9) . ? N5 C6 1.500(6) . ? C5 C6 1.519(6) . ? N4 C4 1.501(15) . ? N4 C4A 1.61(2) . ? C1 C2 1.514(18) . ? C1A C2A 1.44(2) . ? C3 C4 1.418(16) . ? C3 C4A 1.53(3) . ? S1 O12 1.42(2) . ? S1 O13 1.49(2) . ? S1 O11 1.84(3) . ? 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 O10 Pt1 N1 84.19(15) . . ? O10 Pt1 O2 94.99(14) . . ? N1 Pt1 O2 90.91(14) . . ? O10 Pt1 N2 85.30(16) . . ? N1 Pt1 N2 85.11(16) . . ? O2 Pt1 N2 175.96(14) . . ? O10 Pt1 O6 94.38(14) . . ? N1 Pt1 O6 175.54(14) . . ? O2 Pt1 O6 93.42(12) . . ? N2 Pt1 O6 90.57(14) . . ? O10 Pt1 Cl1 174.98(10) . . ? N1 Pt1 Cl1 91.72(12) . . ? O2 Pt1 Cl1 87.96(10) . . ? N2 Pt1 Cl1 91.48(13) . . ? O6 Pt1 Cl1 89.49(10) . . ? O10 Pt2 N4 84.6(2) . . ? O10 Pt2 N3 83.31(18) . . ? N4 Pt2 N3 84.6(2) . . ? O10 Pt2 O1 96.37(14) . . ? N4 Pt2 O1 175.2(2) . . ? N3 Pt2 O1 90.75(19) . . ? O10 Pt2 O5 96.71(14) . . ? N4 Pt2 O5 92.3(2) . . ? N3 Pt2 O5 176.91(18) . . ? O1 Pt2 O5 92.31(15) . . ? O10 Pt2 Cl2 170.82(11) . . ? N4 Pt2 Cl2 87.0(2) . . ? N3 Pt2 Cl2 92.43(16) . . ? O1 Pt2 Cl2 91.79(12) . . ? O5 Pt2 Cl2 87.11(12) . . ? O7 P2 O5 113.1(2) . . ? O7 P2 O6 109.4(2) . . ? O5 P2 O6 112.0(2) . . ? O7 P2 C5 108.7(2) . . ? O5 P2 C5 107.6(2) . . ? O6 P2 C5 105.73(18) . . ? O3 P1 O2 111.9(2) . . ? O3 P1 O1 111.0(2) . . ? O2 P1 O1 112.9(2) . . ? O3 P1 C5 108.60(19) . . ? O2 P1 C5 104.67(18) . . ? O1 P1 C5 107.5(2) . . ? P2 O6 Pt1 125.67(17) . . ? P1 O2 Pt1 126.25(19) . . ? C1 N1 C2A 24.6(5) . . ? C1 N1 Pt1 108.8(4) . . ? C2A N1 Pt1 106.7(5) . . ? P1 O1 Pt2 124.8(2) . . ? P2 O5 Pt2 124.2(2) . . ? Pt2 O10 Pt1 124.66(16) . . ? C1A N2 C2 26.8(6) . . ? C1A N2 Pt1 109.5(6) . . ? C2 N2 Pt1 107.3(5) . . ? C3 N3 Pt2 109.5(5) . . ? O4 C5 C6 106.5(4) . . ? O4 C5 P1 110.9(3) . . ? C6 C5 P1 108.1(3) . . ? O4 C5 P2 109.7(3) . . ? C6 C5 P2 109.7(3) . . ? P1 C5 P2 111.7(2) . . ? N5 C6 C5 110.7(4) . . ? C4 N4 C4A 41.4(10) . . ? C4 N4 Pt2 108.1(7) . . ? C4A N4 Pt2 111.8(9) . . ? N1 C1 C2 106.3(9) . . ? N2 C2 C1 109.8(9) . . ? C2A C1A N2 110.2(14) . . ? C1A C2A N1 108.8(13) . . ? C4 C3 N3 112.5(9) . . ? C4 C3 C4A 43.8(10) . . ? N3 C3 C4A 117.5(10) . . ? C3 C4 N4 110.9(10) . . ? C3 C4A N4 100.2(15) . . ? O12 S1 O13 85.7(13) . . ? O12 S1 O11 112.6(16) . . ? O13 S1 O11 94.4(14) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 33.32 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 2.822 _refine_diff_density_min -2.212 _refine_diff_density_rms 0.219 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.003 0.500 245 104 ' ' 2 0.000 -0.494 1.000 245 105 ' ' _platon_squeeze_details ; ; # start Validation Reply Form _vrf_PLAT761_I ; PROBLEM: CIF Contains no X-H Bonds ...................... ? RESPONSE: ...No action taken. ; _vrf_PLAT762_I ; PROBLEM: CIF Contains no X-Y-H or H-Y-H Angles .......... ? RESPONSE: No action taken. ; _vrf_PLAT241_ALERT_2_B ; PROBLEM:Check High Ueq as Compared to Neighbors for C3 RESPONSE: The cause is the disorder of the ethylenediamine ligands. ; _vrf_PLAT420_ALERT_2_B ; PROBLEM:D-H Without Acceptor O4 - H4 ... ? RESPONSE: Some solvent molecules were eliminate with SQUEEZE function. ; # end Validation Reply Form