#------------------------------------------------------------------------------ #$Date: 2019-06-13 12:01:32 +0300 (Thu, 13 Jun 2019) $ #$Revision: 215926 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/13/1551397.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1551397 loop_ _publ_author_name 'Shun Sakaida' 'Kazuya Otsubo' 'Osami Sakata' 'Chulho Song' 'Akihiko Fujiwara' 'Masaki Takata' 'Hiroshi Kitagawa' _publ_section_title ; Crystalline coordination framework endowed with dynamic gate-opening behaviour by being downsized to a thin film ; _journal_name_full 'Nature Chemistry' _journal_page_first 377 _journal_page_last 383 _journal_paper_doi 10.1038/nchem.2469 _journal_volume 8 _journal_year 2016 _chemical_formula_moiety 'C14 H10 Fe N6 Pt' _chemical_formula_sum 'C14 H10 Fe N6 Pt' _chemical_formula_weight 513.21 _space_group_crystal_system orthorhombic _space_group_IT_number 65 _space_group_name_Hall '-C 2 2' _space_group_name_H-M_alt 'C m m m' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_formula_units_Z 2 _cell_length_a 7.5075(8) _cell_length_b 15.2605(16) _cell_length_c 7.4436(8) _cell_measurement_reflns_used 4720 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 27.97 _cell_measurement_theta_min 2.67 _cell_volume 852.80(16) _computing_cell_refinement 'APEX2 (Bruker, 2006)' _computing_data_collection 'APEX2 (Bruker, 2006)' _computing_data_reduction 'CrystalStructure 3.8.0' _computing_publication_material 'CrystalStructure 3.8.0' _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_structure_solution 'SIR2004 (Giacovazzo, 2005)' _diffrn_ambient_temperature 298(2) _diffrn_detector_area_resol_mean 8.333 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker SMART APEXII CCD detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0176 _diffrn_reflns_av_unetI/netI 0.0091 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 4737 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.240 _diffrn_reflns_theta_max 27.534 _diffrn_reflns_theta_min 2.669 _diffrn_source 'rotating anode with a mirror focusing unit' _exptl_absorpt_coefficient_mu 9.047 _exptl_absorpt_correction_T_max 0.660 _exptl_absorpt_correction_T_min 0.573 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.999 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 480.00 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.050 _refine_diff_density_max 0.243 _refine_diff_density_min -0.455 _refine_diff_density_rms 0.067 _refine_ls_extinction_coef 0.00072(15) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 41 _refine_ls_number_reflns 587 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.014 _refine_ls_R_factor_all 0.0072 _refine_ls_R_factor_gt 0.0072 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0109P)^2^+0.4171P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0173 _refine_ls_wR_factor_ref 0.0173 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 587 _reflns_number_total 587 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file nchem.2469-s2.cif _cod_data_source_block Fe(py)2[Pt(CN)4] _cod_database_code 1551397 _shelx_estimated_absorpt_t_min 0.265 _shelx_estimated_absorpt_t_max 0.660 _shelxl_version_number 2014-3 _shelx_res_file ; TITL FepyPt_298K_0615 REM Yadorkari-X generated CELL 0.71069 7.5075 15.2605 7.4436 90.0000 90.0000 90.0000 ZERR 2.0 0.0008 0.0016 0.0008 0.0000 0.0000 0.0000 LATT 7 SYMM -X, +Y, +Z SYMM +X, -Y, +Z SYMM -X, -Y, +Z REM SPGR Cmmm orthorhombic SFAC C H N Fe Pt UNIT 28 20 12 2 2 SIZE 0.20 0.20 0.05 TEMP 25.0 L.S. 5 FMAP 2 PLAN -20 ACTA CONF BOND$H OMIT -10.000000 55.300000 SHEL 99999.000000 0.000000 WGHT 0.010900 0.417100 EXTI 0.000724 FVAR 0.12719 0.00000 PT1 5 1.000000 1.000000 1.000000 10.12500 0.01216 0.03161 = 0.01310 0.00000 0.00000 0.00000 FE1 4 0.500000 1.000000 0.500000 10.12500 0.01248 0.03601 = 0.01406 0.00000 0.00000 0.00000 N1 3 0.702749 1.000000 0.704755 10.50000 0.02253 0.05112 = 0.02330 0.00000 -0.00578 0.00000 N2 3 0.500000 0.855218 0.500000 10.25000 0.02676 0.03789 = 0.04116 0.00000 0.00000 0.00000 C1 1 0.811640 1.000000 0.812321 10.50000 0.01843 0.03841 = 0.01909 0.00000 0.00181 0.00000 C2 1 0.500000 0.810080 0.347722 10.50000 0.06287 0.04674 = 0.05047 -0.00823 0.00000 0.00000 AFIX 43 H1 2 0.500000 0.840585 0.239563 10.50000 -1.20000 AFIX 0 C3 1 0.500000 0.718771 0.343266 10.50000 0.08204 0.04797 = 0.08009 -0.02202 0.00000 0.00000 AFIX 43 H2 2 0.500000 0.689314 0.233891 10.50000 -1.20000 AFIX 0 C4 1 0.500000 0.673148 0.500000 10.25000 0.05887 0.03847 = 0.10400 0.00000 0.00000 0.00000 AFIX 43 H3 2 0.500000 0.612206 0.499998 10.25000 -1.20000 AFIX 0 HKLF 4 REM FepyPt_298K_0615 REM R1 = 0.0072 for 587 Fo > 4sig(Fo) and 0.0072 for all 587 data REM 41 parameters refined using 0 restraints END WGHT 0.0108 0.2144 REM Highest difference peak 0.243, deepest hole -0.455, 1-sigma level 0.067 Q1 1 1.0000 1.0335 1.0846 10.50000 0.05 0.24 Q2 1 0.6664 1.0000 0.3726 10.50000 0.05 0.21 Q3 1 1.2014 1.0000 1.2803 10.50000 0.05 0.20 Q4 1 1.0766 1.0414 1.0000 10.50000 0.05 0.15 Q5 1 0.7239 0.9795 1.1999 11.00000 0.05 0.14 Q6 1 0.7263 0.6114 0.4354 11.00000 0.05 0.14 Q7 1 1.1665 1.0000 1.1446 10.50000 0.05 0.14 Q8 1 0.7135 0.6657 0.5000 10.50000 0.05 0.13 Q9 1 0.6898 1.1041 0.7707 11.00000 0.05 0.12 Q10 1 0.5000 0.9010 0.5000 10.25000 0.05 0.12 Q11 1 0.6735 0.8934 1.0000 10.50000 0.05 0.12 Q12 1 0.5530 0.7631 0.3627 11.00000 0.05 0.11 Q13 1 1.1646 1.1576 1.0000 10.50000 0.05 0.11 Q14 1 0.7161 1.1599 0.9499 11.00000 0.05 0.11 Q15 1 0.6355 0.5991 0.5000 10.50000 0.05 0.11 Q16 1 0.8157 0.8907 0.7935 11.00000 0.05 0.11 Q17 1 0.6499 0.5743 0.5000 10.50000 0.05 0.11 Q18 1 1.2500 1.2500 1.0650 10.50000 0.05 0.11 Q19 1 0.8180 0.9275 0.6545 11.00000 0.05 0.10 Q20 1 0.8016 0.7968 1.0000 10.50000 0.05 0.10 ; _shelx_res_checksum 55944 _shelx_hkl_file ; 0 -2 0 573.25 12.78 0 2 0 573.04 13.36 0 0 1 4.16 0.09 0 0 -1 4.14 0.10 0 0 1 4.05 0.10 1 1 0 126.69 2.88 -1 -1 0 122.90 2.75 -1 1 0 129.66 2.76 1 1 0 125.84 2.80 -1 -1 0 124.68 2.70 1 -1 0 126.98 2.79 0 -2 1 362.56 7.61 0 -2 1 353.60 7.79 0 2 1 367.42 8.11 0 2 1 352.23 7.88 0 2 1 342.64 7.78 0 2 -1 365.99 7.88 -1 1 1 673.83 14.26 -1 -1 1 605.00 14.98 -1 -1 -1 672.45 15.22 1 1 -1 656.04 15.89 -1 1 1 654.06 14.48 1 -1 -1 687.38 14.85 1 -1 1 651.57 14.62 1 -1 -1 669.33 14.98 1 1 -1 682.43 14.93 -1 -1 1 633.40 14.61 1 1 1 648.14 15.31 -1 1 -1 616.28 15.68 -1 1 -1 651.82 14.73 1 -1 1 686.78 15.28 1 3 0 192.55 4.24 1 3 0 188.90 4.36 -1 3 0 189.71 5.06 1 -3 0 188.79 4.24 -1 -3 0 193.55 4.12 -1 -3 0 186.68 4.19 1 -3 0 191.83 4.10 -1 3 0 203.64 4.19 0 -4 0 855.36 20.58 0 4 0 1000.00 20.45 0 -4 0 917.19 20.49 0 4 0 948.13 22.40 -2 0 0 740.13 17.35 -2 0 0 812.36 18.87 2 0 0 852.98 18.44 -2 0 0 789.30 18.62 0 0 2 239.08 5.55 0 0 -2 256.39 5.77 0 0 2 265.54 5.61 -1 3 -1 508.58 11.59 1 3 1 519.21 10.94 -1 -3 1 500.44 11.14 -1 -3 1 514.42 10.91 1 -3 1 514.17 10.90 -1 3 1 512.18 11.15 -1 3 1 534.20 11.64 1 3 1 528.28 11.30 -1 3 -1 530.85 11.63 1 3 -1 500.32 11.29 -1 -3 -1 496.87 11.14 1 -3 1 502.70 11.27 -1 3 1 516.97 10.91 1 3 -1 509.58 11.61 1 3 1 496.93 11.91 -1 3 1 517.82 11.29 0 -4 -1 171.13 3.84 0 -4 1 175.40 3.77 0 4 1 172.44 3.91 0 4 -1 174.75 3.99 0 4 1 178.34 4.00 0 4 -1 174.68 3.89 0 4 1 184.08 3.78 2 2 0 42.98 0.98 -2 -2 0 42.15 0.92 -2 2 0 42.70 0.99 -2 2 0 44.47 0.95 -2 -2 0 43.28 0.95 2 -2 0 42.41 0.96 2 2 0 43.63 0.96 -2 0 -1 9.48 0.22 2 0 1 9.46 0.23 2 0 -1 9.46 0.23 -2 0 1 9.92 0.22 2 0 -1 9.34 0.22 2 0 1 9.35 0.21 -2 0 -1 9.50 0.23 -2 0 1 9.46 0.21 0 2 -2 265.64 6.08 0 2 2 273.34 5.72 0 -2 -2 266.75 6.05 0 2 2 262.38 5.84 0 2 2 261.01 5.88 0 -2 2 277.12 5.72 0 -2 2 251.61 5.82 0 -2 2 275.55 5.87 -1 1 2 139.73 2.93 1 -1 2 139.35 3.02 -1 -1 -2 139.58 3.01 -1 -1 -2 129.74 3.12 -1 -1 2 135.65 2.94 -1 1 2 142.15 3.00 1 1 -2 141.41 3.14 1 -1 -2 138.01 3.04 -1 -1 2 135.44 3.00 1 1 2 138.35 3.04 1 -1 -2 137.26 3.11 -1 1 -2 134.35 3.14 -1 1 -2 142.04 3.01 1 1 2 131.09 2.93 1 1 -2 135.73 3.05 1 -1 2 139.62 2.93 -2 2 1 279.27 6.35 2 -2 1 281.79 6.16 2 2 -1 277.03 6.15 2 2 1 276.04 6.16 2 2 -1 279.39 6.34 2 -2 -1 278.96 6.13 -2 -2 1 286.27 6.09 2 2 1 275.85 5.95 -2 -2 1 282.25 5.93 2 2 1 273.64 6.30 -2 -2 -1 281.82 6.08 -2 2 1 274.25 5.92 -2 2 -1 273.84 6.31 2 -2 1 271.85 5.92 -2 2 -1 279.17 6.06 -2 2 1 277.19 6.07 1 5 0 155.18 3.36 1 -5 0 149.72 3.27 -1 5 0 157.98 3.40 -1 5 0 152.40 3.48 -1 -5 0 148.92 3.50 1 5 0 152.97 3.49 -1 5 0 154.24 3.33 -1 -5 0 151.50 3.25 -1 -3 2 125.96 2.74 -1 -3 2 123.83 2.69 1 3 2 127.77 2.69 -1 3 -2 127.99 2.75 -1 -3 -2 121.49 2.74 -1 3 2 126.76 2.68 1 -3 2 130.04 2.78 1 3 2 126.45 2.77 -1 3 2 130.62 2.75 1 3 -2 122.93 2.79 -1 3 -2 127.35 2.86 -1 3 2 128.66 2.79 -1 -3 -2 123.30 2.89 1 -3 2 122.68 2.69 2 4 0 200.90 4.43 -2 4 0 189.27 4.45 -2 -4 0 189.68 4.16 2 -4 0 194.96 4.17 2 4 0 195.33 4.30 -2 4 0 205.44 4.25 -2 -4 0 193.73 4.27 2 -4 0 192.78 4.33 0 4 -2 125.13 2.72 0 4 2 128.51 2.82 0 4 -2 121.40 2.83 0 4 2 124.91 2.66 0 4 -2 125.35 2.74 0 4 2 125.48 2.74 0 -4 2 122.61 2.65 1 5 1 421.68 8.93 -1 5 1 429.92 8.88 -1 5 -1 427.27 9.05 -1 -5 -1 415.95 9.08 -1 5 1 418.62 9.19 -1 5 -1 407.67 10.46 2 0 -2 722.30 15.92 1 5 1 415.28 9.22 -1 5 1 441.60 9.09 1 5 -1 398.87 9.21 1 5 -1 416.66 9.47 1 5 1 409.19 9.43 -1 5 1 420.20 9.48 -1 -5 1 391.39 9.04 -1 -5 1 420.48 8.90 2 0 2 720.96 15.43 -2 0 -2 716.25 16.40 -2 0 2 757.33 15.42 1 -5 1 410.12 8.88 -2 0 2 690.99 15.80 2 0 2 742.07 15.96 -2 0 -2 729.54 15.78 0 -6 0 912.12 20.89 0 6 0 994.55 21.48 0 6 0 946.00 20.88 0 -6 0 944.71 20.17 -2 -4 1 149.61 3.25 2 4 -1 152.48 3.36 -2 4 -1 152.46 3.26 -2 4 1 149.92 3.16 -2 4 1 151.31 3.37 -2 -4 -1 147.15 3.25 -2 4 1 151.03 3.23 2 -4 1 145.24 3.28 -2 4 -1 151.25 3.37 2 4 1 147.44 3.38 2 4 1 152.24 3.27 2 -4 1 145.99 3.17 2 4 -1 145.04 3.27 2 4 1 146.15 3.17 2 -4 -1 142.75 3.29 -2 -4 1 151.13 3.16 2 2 2 707.04 15.44 2 -2 2 720.25 15.42 -2 -2 2 679.18 15.26 -2 -2 -2 659.32 16.05 -2 2 -2 705.14 15.87 -2 2 2 687.22 15.26 2 2 2 708.27 14.92 2 2 -2 702.46 15.39 -2 -2 -2 699.71 15.27 -2 2 -2 707.96 15.25 -2 -2 2 709.67 14.91 2 -2 2 714.47 14.90 2 -2 -2 709.97 15.39 2 2 -2 693.55 15.88 -2 2 2 711.87 14.89 0 0 3 163.16 3.64 0 0 -3 169.85 3.78 0 0 3 165.19 3.58 0 0 3 171.77 3.70 -3 1 0 100.99 2.24 3 -1 0 105.38 2.27 -3 1 0 103.35 2.34 -3 -1 0 102.78 2.24 -3 1 0 104.29 2.21 3 1 0 104.37 2.33 3 1 0 100.53 2.27 -3 -1 0 101.39 2.28 0 6 1 53.99 1.21 0 -6 1 52.92 1.14 0 6 -1 51.58 1.18 0 6 1 52.71 1.19 0 6 -1 53.86 1.22 0 -6 -1 52.69 1.16 0 -6 -1 53.20 1.14 0 2 3 55.27 1.22 0 2 3 58.24 1.26 0 -2 3 58.77 1.25 0 -2 3 56.81 1.22 0 -2 -3 55.90 1.30 0 2 -3 56.05 1.30 -3 1 -1 357.90 8.03 3 -1 1 366.07 7.84 3 -1 -1 376.83 8.14 3 -1 1 374.16 8.14 -3 1 1 377.53 8.07 3 1 1 366.70 7.87 -3 -1 -1 363.33 8.06 3 1 -1 366.25 8.38 -3 -1 -1 369.84 8.35 -3 -1 1 373.95 7.83 -3 1 -1 358.42 8.35 -3 1 1 370.48 7.83 3 1 1 360.29 8.11 -3 -1 1 378.91 8.05 3 1 -1 360.69 8.14 -1 -1 -3 325.61 7.53 1 1 -3 343.31 7.53 1 -1 -3 333.47 7.33 1 1 3 345.80 7.32 1 -1 3 334.16 7.13 -1 -1 -3 322.46 7.27 -1 1 3 328.93 7.06 1 -1 -3 324.92 7.56 1 -1 3 339.27 7.32 -1 1 3 335.56 7.27 -1 1 -3 323.19 7.55 -1 -1 3 325.04 7.26 -1 1 -3 329.41 7.24 -1 -1 3 333.94 7.08 1 1 3 333.84 7.07 -1 -5 -2 126.07 2.79 1 -5 2 123.33 2.73 -1 5 -2 128.78 2.80 1 5 -2 127.29 2.82 -1 -5 2 128.73 2.73 -1 5 2 133.74 2.80 1 5 2 131.35 2.74 -1 5 -2 129.42 2.91 1 5 2 124.83 2.83 1 5 -2 127.92 2.91 1 5 2 130.43 2.90 -1 5 2 129.87 2.73 -1 5 2 129.69 2.82 -1 5 2 129.76 2.91 1 -5 2 125.79 2.82 -1 -5 2 126.17 2.79 -3 -3 0 145.47 3.17 -3 3 0 144.64 3.38 -3 3 0 153.32 3.24 -3 -3 0 149.73 3.24 3 3 0 147.71 3.28 3 3 0 152.21 3.39 3 -3 0 150.98 3.28 2 4 2 433.58 9.42 -2 4 2 431.98 9.07 -2 4 2 446.83 9.73 2 4 -2 433.40 9.70 -2 4 -2 435.89 9.27 -2 -4 2 418.81 9.26 2 -4 2 418.49 9.38 -2 -4 2 415.80 9.08 2 -4 2 422.83 9.06 -2 4 -2 426.65 10.81 2 -4 -2 412.56 9.37 -2 4 2 427.00 9.28 2 4 2 420.16 9.09 2 4 -2 420.57 9.38 -2 -4 -2 420.47 9.28 3 3 -1 277.52 6.26 -3 3 1 293.80 6.10 -3 -3 1 279.53 5.95 -3 3 -1 263.95 6.30 -3 -3 1 273.58 6.08 3 -3 1 278.58 6.75 -3 3 1 277.40 6.29 -3 3 1 282.26 5.93 3 -3 -1 278.73 6.15 3 3 -1 284.65 6.30 -3 3 -1 281.45 6.08 3 3 1 271.18 6.11 -3 -3 -1 272.94 6.05 3 3 1 279.43 5.94 3 3 1 278.65 6.29 3 -3 1 272.59 5.92 1 3 -3 327.55 7.41 -1 3 3 317.09 6.94 1 3 -3 315.45 7.13 -1 -3 3 317.38 7.09 1 3 3 317.98 6.91 -1 3 3 332.52 7.03 1 -3 3 330.17 6.93 -1 -3 -3 327.63 7.35 -1 3 3 338.98 7.15 1 3 3 333.58 7.13 -1 -3 -3 311.01 7.05 -1 -3 3 321.08 6.92 -1 3 -3 314.05 7.37 1 -3 -3 312.91 7.35 1 -3 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1.60 1 -3 9 69.19 1.57 6 10 -5 27.35 0.72 6 -10 -5 27.50 0.73 -6 -10 -5 27.41 0.69 -6 10 5 28.77 0.70 -6 -10 -5 28.11 0.67 6 10 5 26.90 0.70 6 -10 5 28.52 0.69 -6 10 -5 28.64 0.73 1 9 8 19.57 0.51 -1 -9 -8 18.37 0.50 -1 9 -8 19.25 0.53 1 -9 8 19.16 0.49 1 -9 -8 18.21 0.50 -1 9 8 19.87 0.51 1 9 -8 19.63 0.54 -1 -9 8 19.39 0.49 -6 0 7 22.23 0.57 -6 0 -7 20.49 0.55 6 0 -7 21.35 0.58 7 -1 6 25.33 0.64 7 -1 -6 24.99 0.66 7 1 -6 25.38 0.67 -7 1 6 24.38 0.64 7 1 6 25.10 0.63 -7 -1 6 24.85 0.64 -7 -1 -6 24.58 0.63 -7 1 -6 25.82 0.63 3 7 8 26.35 0.67 3 -7 8 27.34 0.65 3 7 -8 26.16 0.70 -3 -7 8 26.22 0.64 -3 7 8 26.32 0.69 -3 -7 -8 26.58 0.67 0 4 -9 21.93 0.58 0 -4 9 20.86 0.55 0 -4 -9 23.00 0.57 0 4 9 21.33 0.56 7 7 5 53.00 1.25 7 -7 5 51.68 1.24 7 -7 -5 53.35 1.29 7 7 -5 52.59 1.28 -7 -7 -5 52.74 1.23 -7 7 5 53.53 1.24 2 0 9 33.70 0.82 -2 0 -9 34.68 0.84 2 0 -9 34.81 0.84 2 0 -9 34.55 0.87 -2 0 9 35.12 0.82 2 18 -2 29.00 0.72 -2 -18 -2 29.01 0.70 2 18 2 28.89 0.74 2 -18 2 28.38 0.72 -2 18 -2 29.86 0.75 -2 -18 2 28.09 0.69 3 13 6 16.26 0.45 -3 -13 6 16.02 0.43 -3 13 -6 15.87 0.47 -3 -13 -6 16.42 0.44 3 13 -6 16.69 0.47 5 7 -7 49.52 1.23 5 -7 -7 53.12 1.24 -5 -7 7 50.49 1.14 5 7 7 50.68 1.17 -5 7 7 51.49 1.21 -5 -7 -7 48.24 1.18 -6 2 -7 30.82 0.74 -6 2 7 30.34 0.77 -6 -2 -7 29.58 0.74 6 2 -7 29.94 0.78 6 -2 -7 30.97 0.79 -6 -2 7 30.34 0.76 -9 5 0 20.41 0.53 9 -5 0 20.99 0.54 -9 -5 0 19.73 0.53 9 5 0 20.83 0.55 4 16 3 16.16 0.45 4 -16 -3 15.03 0.42 -4 16 -3 14.68 0.45 -4 -16 3 15.36 0.41 -4 -16 -3 15.61 0.42 -4 16 3 15.48 0.45 4 -16 3 15.37 0.43 6 -12 4 52.04 1.22 -6 -12 4 52.76 1.17 -6 -12 -4 52.38 1.18 6 12 4 51.35 1.23 6 -12 -4 49.57 1.26 -6 -12 -4 51.88 1.20 -6 12 -4 53.05 1.27 1 17 -4 15.52 0.45 -1 -17 -4 15.74 0.41 -1 17 4 14.73 0.42 1 -17 4 15.82 0.42 1 17 4 15.48 0.44 1 -17 4 15.92 0.41 1 -17 -4 15.10 0.40 -1 17 -4 15.03 0.45 -1 -17 4 15.80 0.42 9 -3 2 33.99 0.84 9 3 2 34.74 0.84 -9 -3 -2 33.92 0.83 -9 3 2 33.41 0.82 -9 3 -2 33.82 0.82 9 -3 -2 34.59 0.85 -9 -3 2 32.81 0.82 -2 -2 -9 30.01 0.75 -2 -2 9 29.19 0.72 0 16 -5 14.04 0.43 0 -16 5 14.29 0.39 2 2 -9 31.28 0.75 2 2 -9 30.75 0.78 2 -2 9 29.78 0.73 0 16 5 14.72 0.41 0 -16 -5 14.56 0.39 2 -2 -9 29.48 0.75 2 2 9 30.63 0.74 -2 2 9 31.27 0.73 -2 2 -9 29.87 0.74 -7 11 3 48.51 1.21 -7 11 -3 51.60 1.21 7 -11 3 49.02 1.16 7 11 3 46.98 1.17 -7 -11 -3 48.80 1.14 4 12 6 44.88 1.06 4 12 6 46.37 1.08 -4 12 -6 45.23 1.12 -4 -12 6 45.41 1.03 4 12 -6 44.70 1.11 -4 -12 -6 43.49 1.05 -4 12 6 44.60 1.07 4 -12 -6 45.21 1.10 6 -14 -2 36.39 0.88 6 -14 2 35.20 0.88 -6 -14 2 36.54 0.85 -6 -14 -2 37.97 0.85 6 14 2 34.66 0.89 6 14 -2 37.04 0.89 -6 14 2 35.36 0.93 -6 14 -2 36.49 0.93 0 -18 -3 9.84 0.29 0 18 -3 9.89 0.32 0 -18 3 9.87 0.30 0 18 3 9.67 0.31 7 3 6 28.85 0.74 7 3 -6 29.49 0.76 7 -3 6 30.43 0.74 -7 3 6 30.24 0.75 -7 -3 6 29.17 0.74 -7 3 -6 29.77 0.72 -7 -3 -6 28.53 0.73 7 -3 -6 30.17 0.77 9 5 -1 68.71 1.56 -9 -5 1 66.15 1.54 -2 14 -6 34.02 0.89 2 14 6 34.37 0.85 2 14 -6 35.13 0.89 9 -5 -1 67.04 1.59 -9 -5 -1 68.82 1.54 9 -5 1 64.43 1.55 -9 5 -1 65.05 1.53 -9 5 1 64.78 1.53 2 -14 6 36.48 0.82 9 -5 -1 69.62 1.55 9 5 1 68.29 1.56 3 17 3 29.46 0.74 3 -17 -3 28.73 0.72 -3 -17 3 28.04 0.70 -3 -17 -3 29.87 0.70 3 -17 3 29.19 0.72 -3 17 -3 28.05 0.75 6 8 6 60.02 1.35 6 8 -6 59.82 1.43 3 11 7 55.25 1.33 6 -8 -6 59.62 1.44 3 11 -7 58.50 1.41 3 -11 7 59.25 1.31 -6 -8 -6 59.43 1.38 6 8 6 59.28 1.39 -6 8 6 58.35 1.39 6 -8 6 59.60 1.38 -3 -11 -7 58.16 1.35 -3 -11 7 59.74 1.31 -3 11 -7 58.13 1.41 -8 10 0 36.32 0.92 8 -10 0 35.00 0.87 8 10 0 36.50 0.88 1 19 0 11.84 0.36 -1 -19 0 12.09 0.34 1 -19 0 12.64 0.34 -5 -15 -3 25.88 0.64 5 -15 3 26.17 0.66 -5 -15 3 25.04 0.63 -5 15 -3 26.12 0.70 5 -15 -3 26.99 0.65 5 15 3 25.65 0.68 -5 15 3 25.25 0.69 -8 -8 -3 23.66 0.59 8 8 3 22.41 0.60 -8 8 3 22.93 0.59 8 -8 -3 23.54 0.62 8 -8 3 22.42 0.59 -2 12 -7 17.53 0.50 2 12 -7 17.61 0.50 -2 -12 -7 16.96 0.47 2 -12 -7 17.73 0.47 -2 -12 7 17.54 0.46 2 -12 7 17.87 0.45 4 14 5 12.51 0.38 -4 -14 5 12.37 0.36 -4 14 -5 12.44 0.40 4 -14 -5 12.94 0.38 4 -14 5 13.46 0.37 4 14 -5 13.70 0.40 -4 -14 -5 12.71 0.36 3 15 5 27.61 0.71 3 15 -5 28.61 0.72 -3 -15 -5 27.28 0.67 -3 -15 5 27.82 0.67 -3 15 -5 27.14 0.73 -8 6 4 61.90 1.43 8 6 -4 62.71 1.48 8 -6 -4 62.05 1.49 8 6 4 61.11 1.45 -8 6 -4 62.71 1.41 8 -6 4 60.23 1.44 -8 -6 4 61.99 1.43 -8 -6 -4 62.22 1.43 -8 10 1 19.24 0.57 -8 10 -1 20.70 0.57 8 10 -1 20.94 0.55 8 -10 -1 21.21 0.54 8 10 1 19.74 0.55 8 -10 1 20.38 0.54 -8 -10 -1 21.75 0.54 0 10 8 34.12 0.83 0 10 -8 34.28 0.88 0 -10 -8 35.11 0.84 -1 19 -1 19.88 0.54 1 -19 1 19.17 0.49 -1 -19 -1 19.48 0.50 1 19 -1 19.38 0.52 -1 19 1 19.08 0.52 -1 -19 1 18.82 0.49 1 -19 -1 19.80 0.49 -8 0 -5 20.95 0.54 -8 0 5 19.69 0.54 8 0 -5 20.89 0.56 8 0 5 20.29 0.54 1 5 -9 62.06 1.48 -1 5 9 63.67 1.40 1 5 9 60.68 1.40 1 -5 9 60.25 1.39 -6 4 -7 27.73 0.69 6 -4 -7 27.56 0.74 -6 -4 7 28.83 0.71 4 -6 8 62.20 1.39 4 -6 -8 62.38 1.49 -4 -6 8 60.69 1.38 4 6 8 62.02 1.41 7 13 0 18.59 0.52 7 -13 0 20.13 0.52 -4 10 7 20.21 0.55 -4 -10 -7 19.98 0.53 4 10 7 20.42 0.54 -4 -10 7 20.80 0.51 -4 10 -7 20.46 0.56 -2 -4 9 33.47 0.80 2 4 -9 33.92 0.86 -2 4 9 35.28 0.81 2 -4 9 33.06 0.81 5 -1 -8 21.43 0.60 -5 -1 -8 22.24 0.57 -5 -1 8 21.76 0.59 5 1 8 21.91 0.56 -5 1 -8 21.72 0.56 5 -1 8 22.65 0.56 -5 1 8 22.48 0.60 8 -2 5 26.09 0.66 8 2 -5 25.28 0.67 8 2 5 25.69 0.66 -8 2 -5 25.69 0.65 -8 -2 5 25.64 0.66 9 1 -3 72.46 1.71 -9 1 -3 70.40 1.65 9 -1 -3 74.09 1.72 5 11 6 19.98 0.54 -5 11 -6 20.11 0.56 5 11 -6 21.35 0.57 5 11 6 20.28 0.54 5 -11 -6 20.44 0.56 -5 -11 6 21.53 0.52 -5 -11 -6 20.13 0.53 -5 11 6 20.13 0.55 7 13 -1 38.02 0.94 -7 -13 -1 39.86 0.89 7 -13 -1 36.92 0.92 9 -5 -2 30.03 0.77 -9 5 2 30.16 0.74 -9 5 -2 30.49 0.74 -9 -5 2 30.37 0.75 0 6 9 15.93 0.44 0 6 -9 16.55 0.47 5 13 5 52.61 1.29 -5 -13 5 57.13 1.24 -5 13 -5 53.26 1.33 5 -13 -5 53.11 1.32 5 -13 5 56.05 1.28 5 13 -5 55.55 1.32 2 16 5 13.09 0.39 2 -16 5 13.37 0.36 2 16 -5 13.11 0.40 2 18 -3 10.92 0.34 2 -18 3 10.87 0.33 3 -1 -9 65.27 1.57 -3 -1 9 63.97 1.47 -3 1 -9 66.01 1.51 3 1 -9 65.50 1.57 -3 -1 -9 66.11 1.51 -3 1 9 66.17 1.47 7 5 -6 22.41 0.61 7 5 6 22.62 0.60 -7 -5 6 23.80 0.60 7 -5 6 23.24 0.59 1 -13 -7 34.24 0.83 1 -13 7 34.67 0.81 -1 -13 -7 35.03 0.83 -1 13 7 32.80 0.82 1 -15 -6 11.09 0.31 1 -15 6 11.13 0.33 5 3 8 24.27 0.60 8 -10 -2 56.50 1.33 -8 -10 -2 56.90 1.33 5 -3 -8 23.01 0.63 -8 10 -2 58.91 1.40 -5 -3 8 23.48 0.62 -5 3 -8 24.18 0.60 -9 3 -3 64.68 1.49 9 -3 -3 64.94 1.55 1 -19 2 7.92 0.25 -1 19 -2 7.66 0.28 1 19 -2 7.40 0.27 -6 -14 3 11.57 0.33 6 -14 -3 11.24 0.33 -6 -14 -3 11.62 0.33 -9 -7 0 14.68 0.42 9 7 0 15.08 0.43 -9 7 0 15.70 0.45 -9 7 0 14.61 0.41 -8 -4 5 24.80 0.64 8 4 -5 24.62 0.66 8 -4 5 24.86 0.64 -2 10 -8 56.07 1.37 -8 4 -5 24.83 0.62 2 -10 8 56.47 1.28 -3 3 -9 62.16 1.41 -3 -3 9 59.15 1.37 3 -3 -9 60.55 1.47 -3 3 9 62.82 1.38 -3 9 -8 23.37 0.62 3 -9 8 22.67 0.57 9 -7 -1 59.77 1.47 -9 -7 1 61.10 1.41 9 7 -1 62.14 1.43 9 -7 -1 60.85 1.42 -9 7 1 60.24 1.40 -9 7 -1 62.00 1.47 -9 7 -1 60.60 1.40 -7 -13 -2 11.95 0.34 7 -13 -2 11.85 0.36 7 -9 5 36.88 0.91 7 9 -5 38.07 0.94 -7 9 5 37.55 0.91 -4 16 4 26.49 0.70 4 -16 4 26.26 0.67 -5 -9 7 38.26 0.88 5 -9 -7 37.62 0.95 6 6 7 20.58 0.54 -7 11 -4 23.67 0.64 -7 11 4 23.12 0.60 -7 -11 -4 23.13 0.59 0 18 4 24.47 0.63 0 -18 -4 23.89 0.60 -2 6 9 26.87 0.67 3 -17 4 14.79 0.41 3 17 -4 15.16 0.44 3 -17 -4 14.07 0.41 -1 7 -9 56.51 1.37 -1 11 8 18.40 0.49 -9 5 -3 55.59 1.29 6 -12 5 17.55 0.48 -6 -12 -5 17.21 0.47 6 12 -5 17.34 0.49 -6 -12 5 18.01 0.46 1 17 5 24.65 0.64 6 10 6 47.54 1.14 -9 7 -2 23.38 0.59 -8 10 -3 25.92 0.70 -8 10 3 26.28 0.66 -3 19 1 16.01 0.47 7 -7 6 17.51 0.47 1 19 -3 20.90 0.55 1 19 -3 20.61 0.57 1 -19 3 20.63 0.53 -8 -6 5 17.51 0.48 -7 -13 -3 48.18 1.10 ; _shelx_hkl_checksum 65479 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, z' 'x, -y, z' '-x, -y, z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x+1/2, -y+1/2, z' '-x, -y, -z' 'x, -y, -z' '-x, y, -z' 'x, y, -z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' 'x+1/2, y+1/2, -z' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 1.0000 1.0000 1.0000 0.01896(5) Uani 1 8 d S T P . . Fe1 Fe 0.5000 1.0000 0.5000 0.02085(9) Uani 1 8 d S T P . . N1 N 0.7027(2) 1.0000 0.7048(2) 0.0323(3) Uani 1 2 d S T P . . N2 N 0.5000 0.85522(14) 0.5000 0.0353(4) Uani 1 4 d S T P . . C1 C 0.8116(2) 1.0000 0.8123(2) 0.0253(3) Uani 1 2 d S T P . . C2 C 0.5000 0.81008(14) 0.3477(3) 0.0534(5) Uani 1 2 d S T P . . H1 H 0.5000 0.8406 0.2396 0.064 Uiso 1 2 calc R U P . . C3 C 0.5000 0.71877(16) 0.3433(5) 0.0700(8) Uani 1 2 d S T P . . H2 H 0.5000 0.6893 0.2339 0.084 Uiso 1 2 calc R U P . . C4 C 0.5000 0.6731(2) 0.5000 0.0671(11) Uani 1 4 d S T P . . H3 H 0.5000 0.6122 0.5000 0.081 Uiso 1 4 calc R U P . . 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 0.01216(6) 0.03161(7) 0.01310(6) 0.000 0.000 0.000 Fe1 0.01248(18) 0.0360(2) 0.01406(18) 0.000 0.000 0.000 N1 0.0225(7) 0.0511(8) 0.0233(6) 0.000 -0.0058(6) 0.000 N2 0.0268(10) 0.0379(10) 0.0412(12) 0.000 0.000 0.000 C1 0.0184(7) 0.0384(7) 0.0191(7) 0.000 0.0018(6) 0.000 C2 0.0629(14) 0.0467(11) 0.0505(13) -0.0082(10) 0.000 0.000 C3 0.0820(19) 0.0480(12) 0.0801(19) -0.0220(13) 0.000 0.000 C4 0.059(2) 0.0385(15) 0.104(3) 0.000 0.000 0.000 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 for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Fe Fe 0.3463 0.8444 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Pt Pt -1.7033 8.3905 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 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 C1 Pt1 C1 90.70(9) 9_777 10_577 C1 Pt1 C1 89.30(9) 9_777 2_755 C1 Pt1 C1 180.0 10_577 2_755 C1 Pt1 C1 180.00(9) 9_777 . C1 Pt1 C1 89.30(9) 10_577 . C1 Pt1 C1 90.70(9) 2_755 . N1 Fe1 N1 180.0 . 9_676 N1 Fe1 N1 90.08(8) . 10_576 N1 Fe1 N1 89.92(8) 9_676 10_576 N1 Fe1 N1 89.92(8) . 2_655 N1 Fe1 N1 90.08(8) 9_676 2_655 N1 Fe1 N1 180.0 10_576 2_655 N1 Fe1 N2 90.0 . . N1 Fe1 N2 90.0 9_676 . N1 Fe1 N2 90.0 10_576 . N1 Fe1 N2 90.0 2_655 . N1 Fe1 N2 90.0 . 9_676 N1 Fe1 N2 90.0 9_676 9_676 N1 Fe1 N2 90.0 10_576 9_676 N1 Fe1 N2 90.0 2_655 9_676 N2 Fe1 N2 180.0 . 9_676 C1 N1 Fe1 179.37(16) . . C2 N2 C2 117.4(3) 11_656 . C2 N2 Fe1 121.29(13) 11_656 . C2 N2 Fe1 121.29(13) . . N1 C1 Pt1 179.75(16) . . N2 C2 C3 122.7(3) . . N2 C2 H1 118.7 . . C3 C2 H1 118.7 . . C4 C3 C2 119.5(3) . . C4 C3 H2 120.3 . . C2 C3 H2 120.3 . . C3 C4 C3 118.3(3) 11_656 . C3 C4 H3 120.8 11_656 . C3 C4 H3 120.8 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Pt1 C1 1.9878(17) 9_777 Pt1 C1 1.9878(17) 10_577 Pt1 C1 1.9878(17) 2_755 Pt1 C1 1.9878(17) . Fe1 N1 2.1540(15) . Fe1 N1 2.1540(15) 9_676 Fe1 N1 2.1540(15) 10_576 Fe1 N1 2.1540(15) 2_655 Fe1 N2 2.209(2) . Fe1 N2 2.210(2) 9_676 N1 C1 1.144(3) . N2 C2 1.326(3) 11_656 N2 C2 1.326(3) . C2 C3 1.394(3) . C2 H1 0.9300 . C3 C4 1.359(4) . C3 H2 0.9300 . C4 C3 1.359(4) 11_656 C4 H3 0.9300 . 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 C2 N2 C2 C3 0.000(2) 11_656 . . . Fe1 N2 C2 C3 180.000(1) . . . . N2 C2 C3 C4 0.000(2) . . . . C2 C3 C4 C3 0.000(1) . . . 11_656