#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:51:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180806 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/37/2013752.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2013752_Fobs loop_ _publ_author_name 'Lu, Li-Ping' 'Zhu, Miao-Li' 'Yang, Pin' _publ_section_title ; Cocrystal of the [Mn^IV^(C~2~H~7~N~5~)~3~]^4+^ ion and biguanidium: a double hydrogen-bond interaction with guanidinium-recognizing anions ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m18 _journal_page_last m20 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.673 _cell_angle_beta 104.037 _cell_angle_gamma 104.891 _cell_length_a 9.4222 _cell_length_b 12.8032 _cell_length_c 14.4521 _exptl_crystal_F_000 858.00 _reflns_d_resolution_high 0.8407 _cod_data_source_file fa1036Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' llp6 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 228.67 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 0.97 20.80 2.75 o 2 0 0 22688.60 17760.58 94.30 o 3 0 0 159.48 179.32 8.55 o 4 0 0 495.75 449.24 14.42 o 5 0 0 705.00 667.33 19.35 o 6 0 0 674.57 610.86 28.43 o 7 0 0 2086.49 1841.23 52.24 o 8 0 0 158.85 165.55 34.65 o 9 0 0 110.35 123.15 34.86 o 10 0 0 27.25 29.14 22.03 o -10 1 0 16.81 51.97 27.33 o -9 1 0 980.48 822.51 68.13 o -8 1 0 86.96 84.44 26.60 o -7 1 0 671.66 574.33 29.13 o -6 1 0 415.68 383.85 22.72 o -5 1 0 917.55 969.90 23.64 o -4 1 0 0.53 3.29 3.36 o -3 1 0 1272.40 1365.57 21.92 o -2 1 0 37.76 40.55 4.28 o -1 1 0 3091.15 2923.24 21.82 o 0 1 0 423.08 468.08 13.55 o 1 1 0 1036.63 1055.32 18.34 o 2 1 0 44.16 77.05 8.34 o 3 1 0 4016.19 3834.68 54.07 o 4 1 0 4382.91 4564.27 66.75 o 5 1 0 1202.93 1211.30 38.78 o 6 1 0 747.98 716.26 32.83 o 7 1 0 0.97 11.60 12.90 o 8 1 0 542.74 521.28 52.33 o 9 1 0 0.03 1.01 18.56 o -10 2 0 359.73 371.97 57.19 o -9 2 0 236.34 162.21 35.73 o -8 2 0 2170.88 1938.36 92.56 o -7 2 0 117.93 109.33 15.16 o -6 2 0 7.13 5.24 5.08 o -5 2 0 478.72 504.26 17.90 o -4 2 0 3882.90 4108.68 75.24 o -3 2 0 1939.53 1848.93 51.72 o -2 2 0 151.68 158.42 8.06 o -1 2 0 1577.33 1445.35 23.25 o 0 2 0 1402.13 1638.00 21.67 o 1 2 0 1215.74 1171.22 23.05 o 2 2 0 39.39 21.82 5.94 o 3 2 0 1969.69 2397.16 45.01 o 4 2 0 34.08 31.82 8.63 o 5 2 0 2263.91 2278.95 54.58 o 6 2 0 41.69 47.84 12.10 o 7 2 0 12.92 23.19 16.96 o 8 2 0 511.92 445.69 50.23 o 9 2 0 39.85 19.42 19.42 o -10 3 0 198.29 233.53 44.72 o -9 3 0 34.87 53.56 25.51 o -8 3 0 2657.04 2556.11 107.27 o -7 3 0 1519.42 1421.25 45.56 o -6 3 0 1263.88 1256.50 31.22 o -5 3 0 117.34 106.73 10.29 o -4 3 0 10661.51 10964.02 77.75 o -3 3 0 181.83 191.12 10.21 o -2 3 0 165.98 145.09 8.09 o -1 3 0 17152.52 15520.47 93.26 o 0 3 0 212.71 206.72 10.07 o 1 3 0 49644.93 33367.17 171.27 o 2 3 0 383.71 344.28 17.54 o 3 3 0 2817.07 2915.54 53.71 o 4 3 0 4794.48 4581.52 74.58 o 5 3 0 547.03 496.93 27.62 o 6 3 0 49.86 60.38 13.34 o 7 3 0 65.94 103.87 27.83 o 8 3 0 94.11 98.72 31.60 o 9 3 0 240.85 277.02 49.00 o -10 4 0 42.75 63.35 26.38 o -9 4 0 5.35 5.80 17.69 o -8 4 0 184.50 182.49 20.50 o -7 4 0 399.88 432.09 21.55 o -6 4 0 46.20 58.72 9.61 o -5 4 0 109.88 100.60 10.49 o -4 4 0 93.78 91.61 9.31 o -3 4 0 76.55 108.10 8.81 o -2 4 0 76.74 65.41 9.06 o -1 4 0 15.84 33.43 4.87 o 0 4 0 14258.12 13319.82 86.76 o 1 4 0 1484.90 1482.02 32.11 o 2 4 0 2089.25 2093.76 46.39 o 3 4 0 374.25 310.73 20.73 o 4 4 0 702.31 622.18 30.44 o 5 4 0 131.07 116.91 17.25 o 6 4 0 730.33 708.14 36.60 o 7 4 0 737.83 783.45 64.51 o 8 4 0 356.38 319.50 49.94 o -10 5 0 434.26 381.25 52.69 o -9 5 0 180.03 212.59 38.20 o -8 5 0 1550.42 1506.43 51.54 o -7 5 0 114.98 121.71 13.63 o -6 5 0 2610.44 2675.28 48.66 o -5 5 0 499.36 522.49 31.38 o -4 5 0 3217.80 3251.53 61.28 o -3 5 0 11.44 3.76 5.56 o -2 5 0 1828.03 1613.07 39.29 o -1 5 0 4274.91 5185.00 55.23 o 0 5 0 773.59 724.01 22.40 o 1 5 0 804.36 778.66 26.17 o 2 5 0 1204.87 1275.45 37.62 o 3 5 0 76.85 57.98 11.89 o 4 5 0 158.02 126.26 17.18 o 5 5 0 71.22 89.30 16.45 o 6 5 0 59.98 79.44 16.67 o 7 5 0 128.75 99.23 30.80 o 8 5 0 77.17 101.98 35.15 o -10 6 0 12.69 22.54 20.29 o -9 6 0 10.95 15.51 18.12 o -8 6 0 743.76 751.47 30.35 o -7 6 0 215.11 159.35 16.96 o -6 6 0 2638.21 2697.35 62.59 o -5 6 0 549.32 502.90 21.43 o -4 6 0 837.14 755.35 31.44 o -3 6 0 192.28 160.89 25.69 o -2 6 0 256.50 219.60 17.22 o -1 6 0 60.64 63.13 8.55 o 0 6 0 3808.42 3769.73 55.45 o 1 6 0 19.65 16.89 7.83 o 2 6 0 4.39 1.81 6.81 o 3 6 0 92.78 83.50 14.64 o 4 6 0 9.30 16.38 10.15 o 5 6 0 8.89 18.77 10.58 o 6 6 0 396.29 415.53 48.42 o 7 6 0 12.66 19.79 20.87 o -10 7 0 60.29 104.44 32.54 o -9 7 0 9.83 10.51 17.61 o -8 7 0 65.70 61.22 12.22 o -7 7 0 1736.55 1839.62 45.57 o -6 7 0 459.79 505.81 23.92 o -5 7 0 974.39 870.39 37.58 o -4 7 0 38.18 31.63 10.63 o -3 7 0 3587.09 3285.32 66.66 o -2 7 0 271.19 314.86 16.31 o -1 7 0 696.42 572.74 22.18 o 0 7 0 70.27 72.84 11.16 o 1 7 0 1090.97 1017.63 35.15 o 2 7 0 475.78 451.05 26.60 o 3 7 0 0.49 8.05 8.84 o 4 7 0 76.45 95.53 18.12 o 5 7 0 50.22 66.97 16.82 o 6 7 0 878.95 919.35 71.18 o 7 7 0 37.55 50.66 27.40 o -9 8 0 284.92 261.80 37.11 o -8 8 0 37.55 52.54 14.93 o -7 8 0 102.82 105.02 14.81 o -6 8 0 1449.45 1441.00 52.58 o -5 8 0 99.26 102.94 17.03 o -4 8 0 356.59 357.87 25.52 o -3 8 0 741.45 647.91 32.66 o -2 8 0 259.05 256.44 30.15 o -1 8 0 543.18 468.44 39.79 o 0 8 0 1423.27 1314.30 65.31 o 1 8 0 4000.86 4163.88 74.15 o 2 8 0 0.97 -0.72 8.92 o 3 8 0 7.82 7.10 9.49 o 4 8 0 203.69 231.79 26.53 o 5 8 0 23.26 34.65 15.44 o -9 9 0 39.42 37.29 14.67 o -8 9 0 343.16 356.37 30.04 o -7 9 0 511.93 479.71 33.88 o -6 9 0 30.45 42.81 13.79 o -5 9 0 66.58 68.67 16.34 o -4 9 0 663.99 620.36 34.56 o -3 9 0 457.01 411.62 40.95 o -2 9 0 2541.17 2458.26 93.07 o -1 9 0 1004.94 894.12 57.11 o 0 9 0 306.35 329.93 37.11 o 1 9 0 193.07 209.69 34.50 o 2 9 0 173.58 184.90 33.56 o 3 9 0 55.39 76.97 26.46 o 4 9 0 94.68 139.89 32.91 o -9 10 0 0.53 6.95 12.97 o -8 10 0 588.32 588.59 39.38 o -7 10 0 49.56 62.19 16.65 o -6 10 0 121.91 134.08 21.46 o -5 10 0 1107.83 1087.15 48.68 o -4 10 0 546.98 518.31 47.48 o -3 10 0 133.33 146.99 29.28 o -2 10 0 512.31 508.02 46.75 o -1 10 0 1565.70 1532.39 78.71 o 0 10 0 65.84 55.23 21.96 o 1 10 0 1103.59 1043.22 69.00 o 2 10 0 5.98 12.39 17.25 o 3 10 0 11.89 -0.65 15.22 o 4 10 0 24.52 8.63 19.50 o -9 11 0 0.05 0.72 16.09 o -8 11 0 788.40 805.65 56.21 o -7 11 0 374.06 399.95 46.90 o -6 11 0 234.27 243.90 38.56 o -5 11 0 46.77 49.65 21.82 o -4 11 0 116.22 151.05 31.82 o -3 11 0 86.98 86.03 25.15 o -2 11 0 169.97 140.47 30.51 o -1 11 0 65.44 73.13 24.43 o 0 11 0 745.85 765.69 61.83 o 1 11 0 234.95 213.09 37.69 o 2 11 0 5.66 -2.83 13.48 o 3 11 0 399.02 506.35 57.55 o -8 12 0 229.67 192.87 39.21 o -7 12 0 359.93 360.88 49.58 o -6 12 0 2.04 10.94 16.24 o -5 12 0 201.68 217.52 39.43 o -4 12 0 0.38 2.83 13.05 o -3 12 0 56.83 48.85 21.38 o -2 12 0 363.20 298.69 43.20 o -1 12 0 1.99 9.78 16.96 o 0 12 0 616.12 641.60 60.38 o 1 12 0 172.48 184.68 38.41 o 2 12 0 5.62 8.12 17.32 o -8 13 0 63.57 109.01 33.12 o -7 13 0 396.85 450.90 54.29 o -6 13 0 720.37 654.72 64.87 o -5 13 0 18.48 23.63 18.27 o -4 13 0 978.39 989.44 74.22 o -3 13 0 38.12 34.65 21.96 o -2 13 0 6.52 5.36 16.53 o -1 13 0 20.10 25.80 21.53 o 0 13 0 0.07 -2.90 14.42 o 1 13 0 24.13 60.01 28.70 o -6 14 0 5.87 17.61 19.21 o -5 14 0 33.57 31.82 21.38 o -4 14 0 210.52 208.46 41.31 o -3 14 0 4.51 14.71 19.28 o -2 14 0 39.65 42.40 26.24 o -1 14 0 388.10 304.78 49.87 o 0 -14 1 65.50 77.92 30.08 o 1 -14 1 47.97 63.42 28.41 o 2 -14 1 980.25 1001.69 77.34 o 3 -14 1 728.15 723.79 65.67 o 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453.55 383.79 53.64 o -9 -4 1 343.65 353.63 52.91 o -8 -4 1 134.76 143.08 36.24 o -7 -4 1 151.35 165.26 21.74 o -6 -4 1 649.73 615.87 34.07 o -5 -4 1 1211.41 1112.51 41.75 o -4 -4 1 0.17 0.72 6.81 o -3 -4 1 25.05 44.72 10.29 o -2 -4 1 1168.78 1249.93 33.70 o -1 -4 1 353.67 348.49 15.80 o 0 -4 1 12622.08 11214.03 219.29 o 1 -4 1 7956.73 7788.63 74.92 o 2 -4 1 2293.08 2272.69 56.50 o 3 -4 1 962.39 999.27 22.61 o 4 -4 1 384.45 333.34 23.48 o 5 -4 1 61.00 42.38 7.79 o 6 -4 1 942.12 891.63 41.75 o 7 -4 1 9.01 21.52 8.13 o 8 -4 1 290.59 313.19 42.55 o 9 -4 1 73.89 69.22 27.76 o 10 -4 1 77.05 92.78 35.37 o -9 -3 1 0.27 5.36 17.76 o -8 -3 1 573.82 521.72 53.49 o -7 -3 1 639.50 598.11 34.50 o -6 -3 1 3270.02 2699.84 66.68 o -5 -3 1 62.35 56.46 12.68 o -4 -3 1 896.37 826.21 32.62 o -3 -3 1 224.77 214.04 16.16 o -2 -3 1 2031.61 1991.70 38.63 o -1 -3 1 591.00 507.44 16.96 o 0 -3 1 4445.51 3830.44 76.10 o 1 -3 1 576.24 571.61 18.09 o 2 -3 1 662.56 677.31 15.24 o 3 -3 1 86.84 86.99 7.59 o 4 -3 1 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