#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/37/2223798.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_2223798_Fobs loop_ _publ_author_name 'An, Zhe' 'Zhu, Ling' _publ_section_title ; catena-Poly[[[[3-(2-pyridyl)-1H-pyrazole]manganese(II)]-\m-oxalato] sesquihydrate] ; _journal_coeditor_code HB5162 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1480 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.706 _cell_angle_gamma 90.000 _cell_length_a 29.4596 _cell_length_b 9.2360 _cell_length_c 9.8747 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file hb5162Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 524.45 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 4 0 0 107596.34 108407.44 1537.74 o 6 0 0 5181.94 5515.39 67.26 o 8 0 0 2740.95 2554.74 31.07 o 10 0 0 4563.67 4789.74 52.26 o 12 0 0 13718.95 14877.54 135.45 o 14 0 0 2451.46 2436.56 38.30 o 16 0 0 133.36 98.58 24.21 o 18 0 0 1458.85 1693.47 32.36 o 20 0 0 1943.96 1723.32 46.57 o 22 0 0 7018.08 6978.72 112.30 o 24 0 0 3645.18 3703.79 77.75 o 26 0 0 4443.18 4688.45 93.67 o 28 0 0 125.64 149.77 22.04 o 30 0 0 1151.22 1152.55 68.64 o 32 0 0 32.56 10.98 25.53 o 34 0 0 21.99 22.24 26.36 o 1 1 0 5496.27 6227.03 68.04 o 3 1 0 3242.69 3613.77 43.01 o 5 1 0 5875.42 6017.82 55.53 o 7 1 0 42668.95 42374.21 334.94 o 9 1 0 391.21 383.44 11.27 o 11 1 0 6494.12 6984.79 56.78 o 13 1 0 871.33 948.25 16.76 o 15 1 0 704.30 746.48 21.88 o 17 1 0 792.23 773.73 22.85 o 19 1 0 4777.65 4626.06 49.61 o 21 1 0 466.65 471.81 15.75 o 23 1 0 4649.57 4648.57 53.64 o 25 1 0 64.28 50.53 12.51 o 27 1 0 562.24 512.49 26.47 o 29 1 0 108.66 117.41 16.96 o 31 1 0 55.49 52.76 15.15 o 33 1 0 124.49 118.87 34.29 o 0 2 0 51669.80 56176.28 558.40 o 2 2 0 1722.09 1681.49 20.35 o 4 2 0 17209.38 17584.71 177.81 o 6 2 0 6473.12 6426.34 54.08 o 8 2 0 10094.86 9927.98 91.19 o 10 2 0 737.69 711.08 14.44 o 12 2 0 6935.77 7292.84 67.05 o 14 2 0 2927.56 2996.14 37.49 o 16 2 0 4941.29 4923.04 54.48 o 18 2 0 1159.96 1178.54 26.68 o 20 2 0 5.10 7.53 6.18 o 22 2 0 522.98 471.95 22.59 o 24 2 0 162.89 189.92 14.18 o 26 2 0 320.23 280.68 20.80 o 28 2 0 81.21 92.24 15.30 o 30 2 0 347.73 291.31 29.96 o 32 2 0 0.47 4.56 16.06 o 34 2 0 114.12 102.30 23.55 o 1 3 0 2057.13 1930.85 33.58 o 3 3 0 190.91 237.65 12.20 o 5 3 0 475.93 461.10 10.18 o 7 3 0 33795.52 34637.95 264.31 o 9 3 0 7622.65 7888.00 68.87 o 11 3 0 28124.45 28766.04 214.46 o 13 3 0 193.76 199.20 9.87 o 15 3 0 21748.28 21919.26 173.19 o 17 3 0 1335.30 1391.90 26.60 o 19 3 0 4953.27 4953.68 70.22 o 21 3 0 108.44 117.49 11.26 o 23 3 0 1228.66 1180.80 32.22 o 25 3 0 18.42 5.14 10.46 o 27 3 0 155.54 124.81 16.52 o 29 3 0 4.38 -8.00 13.90 o 31 3 0 508.80 580.85 39.48 o 33 3 0 110.85 120.66 24.62 o 0 4 0 17021.22 17132.41 186.37 o 2 4 0 84.96 97.41 7.36 o 4 4 0 6599.25 6196.63 56.33 o 6 4 0 4.56 5.93 3.93 o 8 4 0 1189.59 1007.45 17.96 o 10 4 0 204.27 174.29 11.51 o 12 4 0 2201.67 2060.81 29.70 o 14 4 0 995.81 981.73 23.64 o 16 4 0 3176.90 3181.47 63.05 o 18 4 0 2326.73 2313.30 36.57 o 20 4 0 1687.63 1679.43 38.73 o 22 4 0 2898.16 2776.03 53.23 o 24 4 0 491.11 545.89 41.57 o 26 4 0 2699.34 2733.46 56.61 o 28 4 0 18.52 6.19 15.51 o 30 4 0 927.57 989.47 74.40 o 32 4 0 3.71 1.10 31.30 o 1 5 0 1188.91 1078.08 20.69 o 3 5 0 231.25 253.79 9.23 o 5 5 0 116.01 106.23 7.35 o 7 5 0 472.57 546.09 14.16 o 9 5 0 10.42 5.60 4.72 o 11 5 0 400.18 418.68 15.04 o 13 5 0 264.35 312.02 16.25 o 15 5 0 110.18 110.58 16.32 o 17 5 0 0.40 0.92 7.94 o 19 5 0 39.01 42.51 10.74 o 21 5 0 74.26 61.51 12.28 o 23 5 0 102.80 86.17 39.53 o 25 5 0 83.42 84.80 22.38 o 27 5 0 15.33 8.69 18.12 o 29 5 0 10.35 17.64 19.49 o 31 5 0 43.51 77.70 38.71 o 0 6 0 8964.89 9150.29 117.13 o 2 6 0 187.37 219.61 9.77 o 4 6 0 12324.38 12581.72 96.91 o 6 6 0 861.61 828.01 22.03 o 8 6 0 4178.45 4188.84 58.51 o 10 6 0 363.60 362.04 17.25 o 12 6 0 2130.90 2214.04 49.98 o 14 6 0 6.20 4.59 7.61 o 16 6 0 159.91 199.79 57.11 o 18 6 0 302.28 313.42 26.89 o 20 6 0 226.49 188.74 23.75 o 22 6 0 247.49 275.86 28.33 o 24 6 0 260.34 250.99 28.69 o 26 6 0 711.83 748.97 42.67 o 28 6 0 75.52 102.44 26.22 o 1 7 0 2871.56 2901.25 33.30 o 3 7 0 6223.32 6403.38 79.10 o 5 7 0 940.97 991.31 23.69 o 7 7 0 1304.90 1218.20 30.41 o 9 7 0 188.65 186.87 19.97 o 11 7 0 2226.28 2241.95 82.64 o 13 7 0 4.91 20.51 13.09 o 15 7 0 1209.97 1207.26 45.45 o 17 7 0 0.06 14.88 13.12 o 19 7 0 1921.27 1997.45 82.64 o 21 7 0 2.21 4.37 14.42 o 23 7 0 1304.75 1274.02 53.15 o 25 7 0 100.29 73.20 33.08 o 27 7 0 595.65 580.91 49.69 o 0 8 0 1995.56 1966.74 51.12 o 2 8 0 275.90 263.85 15.33 o 4 8 0 2210.54 2191.23 44.66 o 6 8 0 1.34 6.75 8.92 o 8 8 0 219.66 224.37 30.72 o 10 8 0 20.10 10.34 20.32 o 12 8 0 81.65 73.35 23.89 o 14 8 0 75.89 78.45 19.39 o 16 8 0 82.91 58.88 19.18 o 18 8 0 35.93 35.98 16.89 o 20 8 0 14.50 0.07 16.38 o 22 8 0 299.24 357.88 35.11 o 24 8 0 97.15 61.60 22.61 o 1 9 0 15.57 27.20 14.63 o 3 9 0 7.18 -0.69 13.59 o 5 9 0 677.27 748.12 29.56 o 7 9 0 736.30 727.44 29.55 o 9 9 0 72.97 107.02 19.36 o 11 9 0 2059.93 2059.47 51.23 o 13 9 0 226.08 179.32 25.07 o 15 9 0 1016.83 1071.91 58.20 o 17 9 0 14.97 -15.57 15.57 o 19 9 0 140.51 158.07 26.68 o 0 10 0 512.45 455.75 48.05 o 2 10 0 59.28 43.42 16.67 o 4 10 0 1103.25 1210.01 49.36 o 6 10 0 130.63 116.01 21.76 o 8 10 0 1721.53 1665.05 58.48 o 10 10 0 579.30 529.88 56.01 o 12 10 0 1284.03 1314.95 52.98 o 14 10 0 398.96 399.75 35.31 o 1 11 0 144.53 149.69 24.85 o 3 11 0 336.07 363.10 34.44 o 5 11 0 11.75 -4.46 16.28 o -35 1 1 71.90 118.99 24.60 o -33 1 1 6.17 1.50 15.99 o -31 1 1 660.59 623.12 42.30 o -29 1 1 344.66 348.52 20.74 o -27 1 1 2290.13 2163.46 43.03 o -25 1 1 85.61 82.59 11.55 o -23 1 1 3863.21 3779.66 70.98 o -21 1 1 52.82 67.82 7.79 o -19 1 1 926.48 834.06 18.31 o -17 1 1 423.48 417.07 12.58 o -15 1 1 2271.53 2165.33 27.22 o -13 1 1 387.70 361.45 20.30 o -11 1 1 11138.34 11080.53 81.02 o -9 1 1 5993.21 6315.84 49.27 o -7 1 1 16670.27 17574.31 129.52 o -5 1 1 19995.79 20857.78 152.78 o -3 1 1 24326.68 25513.81 308.45 o -1 1 1 28877.42 30603.60 254.31 o 1 1 1 14298.17 15107.13 127.17 o 3 1 1 35441.81 35253.74 287.40 o 5 1 1 1183.05 1170.26 31.55 o 7 1 1 20.10 99.56 13.73 o 9 1 1 11.78 31.57 5.23 o 11 1 1 6534.55 6232.80 59.57 o 13 1 1 500.67 507.85 14.31 o 15 1 1 4967.42 4720.56 53.03 o 17 1 1 238.58 238.10 12.49 o 19 1 1 6875.34 6505.31 71.07 o 21 1 1 26.13 19.14 7.34 o 23 1 1 1241.35 1264.56 29.87 o 25 1 1 826.58 884.41 34.97 o 27 1 1 965.64 947.66 42.96 o 29 1 1 165.32 204.26 26.88 o 31 1 1 53.55 51.50 20.09 o 33 1 1 217.47 212.28 29.74 o -34 2 1 564.74 578.32 41.76 o -32 2 1 55.73 42.39 17.78 o -30 2 1 602.84 568.45 36.98 o -28 2 1 405.95 368.88 50.52 o -26 2 1 1018.55 1073.68 34.34 o -24 2 1 1431.25 1414.01 30.54 o -22 2 1 2008.92 2058.62 32.41 o -20 2 1 2965.54 3047.42 49.95 o -18 2 1 3854.71 3779.49 44.14 o -16 2 1 1751.21 1798.58 26.60 o -14 2 1 3401.93 3510.47 36.95 o -12 2 1 13890.93 13488.01 98.11 o -10 2 1 796.28 737.34 12.85 o -8 2 1 38181.38 40174.26 256.68 o -6 2 1 24.26 21.72 5.64 o -4 2 1 80786.59 82738.02 964.67 o -2 2 1 17.91 7.85 5.15 o 0 2 1 7160.71 7655.85 61.26 o 2 2 1 1330.01 1272.38 23.09 o 4 2 1 3266.85 3075.70 36.46 o 6 2 1 47.69 46.79 6.18 o 8 2 1 81.53 51.42 5.46 o 10 2 1 3340.71 3269.61 37.13 o 12 2 1 7896.41 7793.07 104.52 o 14 2 1 1878.71 1835.95 28.98 o 16 2 1 4497.46 4268.89 50.97 o 18 2 1 12963.03 12499.71 139.44 o 20 2 1 3555.55 3519.23 58.73 o 22 2 1 3583.48 3606.22 51.72 o 24 2 1 394.61 408.40 24.01 o 26 2 1 1465.17 1584.50 50.34 o 28 2 1 99.52 105.70 16.89 o 30 2 1 26.54 16.23 13.88 o 32 2 1 31.02 43.65 29.93 o -33 3 1 53.39 75.38 30.75 o -31 3 1 51.24 37.25 18.27 o -29 3 1 4.44 15.60 18.26 o -27 3 1 1187.47 1179.64 47.19 o -25 3 1 6.20 0.21 9.34 o -23 3 1 195.95 181.88 20.55 o -21 3 1 8.50 7.04 6.31 o -19 3 1 165.81 153.52 11.53 o -17 3 1 91.22 81.74 14.42 o -15 3 1 34.39 24.02 5.59 o -13 3 1 874.52 817.44 17.02 o -11 3 1 6155.97 6476.44 59.82 o -9 3 1 2.58 8.76 4.24 o -7 3 1 11837.26 12604.23 114.63 o -5 3 1 29334.94 31778.59 268.49 o -3 3 1 6983.00 7375.16 61.03 o -1 3 1 4797.53 4980.83 44.85 o 1 3 1 392.84 402.43 8.40 o 3 3 1 6.52 3.74 3.21 o 5 3 1 421.92 376.07 9.47 o 7 3 1 3827.35 3852.59 39.40 o 9 3 1 43.07 60.04 8.88 o 11 3 1 949.38 967.86 19.08 o 13 3 1 224.02 228.97 18.07 o 15 3 1 1434.62 1415.20 26.45 o 17 3 1 48.16 47.59 7.78 o 19 3 1 2845.42 2914.55 43.43 o 21 3 1 14.18 16.46 7.89 o 23 3 1 195.38 211.76 15.05 o 25 3 1 71.11 56.39 14.19 o 27 3 1 41.37 17.87 11.99 o 29 3 1 36.35 16.20 28.55 o 31 3 1 57.19 -11.53 27.18 o -32 4 1 65.21 91.08 23.74 o -30 4 1 853.00 1012.45 48.53 o -28 4 1 393.60 357.48 31.96 o -26 4 1 105.74 113.10 16.58 o -24 4 1 149.92 131.81 16.12 o -22 4 1 4.16 -4.50 8.97 o -20 4 1 1.93 19.33 9.05 o -18 4 1 135.33 118.21 12.95 o -16 4 1 4471.39 4581.11 75.51 o -14 4 1 410.76 418.68 14.62 o -12 4 1 622.93 616.09 14.46 o -10 4 1 2152.28 2322.77 28.97 o -8 4 1 8228.39 8977.43 76.93 o -6 4 1 1793.90 1793.63 25.69 o -4 4 1 3608.02 3831.78 38.51 o -2 4 1 258.98 230.54 11.49 o 0 4 1 868.15 765.52 13.03 o 2 4 1 17.79 10.68 2.94 o 4 4 1 4253.28 4068.67 41.42 o 6 4 1 1136.46 1174.16 21.72 o 8 4 1 20038.18 21003.73 170.08 o 10 4 1 6947.88 6962.03 85.91 o 12 4 1 5778.21 6171.41 62.66 o 14 4 1 2920.36 3093.90 40.97 o 16 4 1 308.01 290.56 17.46 o 18 4 1 402.14 381.16 16.28 o 20 4 1 406.96 367.82 17.14 o 22 4 1 175.35 125.93 23.06 o 24 4 1 163.15 145.83 21.83 o 26 4 1 22.87 21.56 18.26 o 28 4 1 63.24 50.75 19.23 o 30 4 1 15.00 14.83 30.47 o -31 5 1 855.78 1027.08 81.27 o -29 5 1 123.22 129.86 39.81 o -27 5 1 2570.24 2690.45 58.59 o -25 5 1 877.12 824.00 32.11 o -23 5 1 4442.19 4637.89 100.62 o -21 5 1 2.88 -0.24 9.66 o -19 5 1 1613.00 1628.79 38.82 o -17 5 1 10.47 16.98 8.49 o -15 5 1 1056.90 1236.45 30.80 o -13 5 1 861.17 892.34 25.37 o -11 5 1 3228.09 3123.55 48.70 o -9 5 1 599.97 588.59 13.76 o -7 5 1 1284.48 1161.50 24.21 o -5 5 1 1451.15 1229.21 21.18 o -3 5 1 6263.71 5917.87 57.08 o -1 5 1 12505.13 12739.83 94.11 o 1 5 1 7497.98 7797.17 63.48 o 3 5 1 17436.42 17563.72 139.27 o 5 5 1 3769.00 3648.67 53.56 o 7 5 1 7080.32 6737.13 86.99 o 9 5 1 1.93 2.86 6.78 o 11 5 1 3920.57 3761.23 84.05 o 13 5 1 298.01 297.42 13.24 o 15 5 1 4968.72 5101.11 104.51 o 17 5 1 19.67 34.37 12.39 o 19 5 1 2280.01 2359.16 62.42 o 21 5 1 81.04 70.77 17.56 o 23 5 1 1160.08 1144.59 61.77 o 25 5 1 547.32 560.78 46.26 o 27 5 1 908.95 938.44 77.97 o 29 5 1 770.17 805.63 45.52 o -28 6 1 427.56 433.40 35.75 o -26 6 1 352.90 412.64 34.23 o -24 6 1 407.09 351.26 48.46 o -22 6 1 39.12 25.64 28.69 o -20 6 1 634.91 599.63 26.99 o -18 6 1 113.44 118.59 14.89 o -16 6 1 228.37 202.55 16.14 o -14 6 1 49.71 45.32 9.74 o -12 6 1 128.49 122.11 21.11 o -10 6 1 269.97 277.36 16.20 o -8 6 1 3373.06 3518.60 53.71 o -6 6 1 269.64 308.07 16.21 o -4 6 1 11497.12 11922.30 102.45 o -2 6 1 2464.69 2498.13 36.24 o 0 6 1 4654.81 4532.93 44.94 o 2 6 1 682.56 643.15 15.12 o 4 6 1 2798.81 2785.88 41.48 o 6 6 1 2619.11 2720.95 36.59 o 8 6 1 2502.77 2741.17 45.62 o 10 6 1 1715.99 1659.41 34.91 o 12 6 1 2990.06 2946.84 66.50 o 14 6 1 858.23 950.36 41.18 o 16 6 1 611.78 646.77 98.97 o 18 6 1 862.08 818.74 67.54 o 20 6 1 332.18 312.27 44.06 o 22 6 1 291.33 282.71 36.51 o 24 6 1 66.61 55.49 20.44 o 26 6 1 5.16 11.88 17.34 o 28 6 1 0.07 7.32 24.85 o -27 7 1 304.70 313.18 51.20 o -25 7 1 15.25 9.50 16.67 o -23 7 1 145.50 189.42 26.73 o -21 7 1 80.48 94.97 19.66 o -19 7 1 899.06 945.38 62.18 o -17 7 1 63.43 41.01 15.62 o -15 7 1 1167.26 1236.01 74.03 o -13 7 1 13.03 12.95 9.08 o -11 7 1 0.62 12.00 10.76 o -9 7 1 1105.10 1108.93 26.09 o -7 7 1 7.29 14.91 6.75 o -5 7 1 0.64 1.03 6.77 o -3 7 1 753.45 775.91 20.54 o -1 7 1 257.65 242.10 12.85 o 1 7 1 1483.67 1452.88 24.43 o 3 7 1 2511.67 2409.05 43.80 o 5 7 1 0.66 -4.03 6.36 o 7 7 1 2322.44 2322.84 64.56 o 9 7 1 212.35 232.55 22.32 o 11 7 1 31.18 26.33 22.38 o 13 7 1 47.02 33.53 13.65 o 15 7 1 518.87 451.92 38.02 o 17 7 1 35.41 37.97 16.24 o 19 7 1 189.83 126.65 22.62 o 21 7 1 14.13 -4.35 14.89 o 23 7 1 289.64 333.29 33.69 o 25 7 1 7.87 14.65 18.77 o -24 8 1 2.51 12.92 18.31 o -22 8 1 232.72 175.21 26.95 o -20 8 1 439.92 430.83 35.10 o -18 8 1 1003.27 1079.86 58.62 o -16 8 1 4503.79 4467.58 96.29 o -14 8 1 1417.70 1394.86 50.07 o -12 8 1 7132.55 6768.72 117.64 o -10 8 1 1546.67 1534.43 39.56 o -8 8 1 3747.15 3754.06 47.66 o -6 8 1 15.07 11.44 6.89 o -4 8 1 545.14 558.74 22.43 o -2 8 1 803.42 796.69 33.01 o 0 8 1 76.02 83.23 11.55 o 2 8 1 24.19 5.33 29.79 o 4 8 1 259.29 211.43 21.73 o 6 8 1 6.38 6.57 9.26 o 8 8 1 1030.37 1085.45 34.42 o 10 8 1 424.56 409.29 34.38 o 12 8 1 663.21 675.17 56.01 o 14 8 1 1415.40 1398.14 51.82 o 16 8 1 818.48 838.58 42.88 o 18 8 1 708.35 665.62 91.70 o 20 8 1 228.52 219.80 57.65 o 22 8 1 813.22 882.83 47.91 o -21 9 1 10.12 6.97 17.90 o -19 9 1 793.86 881.47 46.28 o -17 9 1 2.57 12.20 15.62 o -15 9 1 954.08 938.59 63.15 o -13 9 1 171.21 159.75 19.06 o -11 9 1 783.60 916.57 42.32 o -9 9 1 779.49 724.58 41.47 o -7 9 1 769.22 799.01 34.08 o -5 9 1 1648.48 1627.41 52.39 o -3 9 1 1481.67 1458.61 50.45 o -1 9 1 2128.17 2299.59 50.36 o 1 9 1 1011.32 1020.62 41.71 o 3 9 1 2204.91 2144.37 60.09 o 5 9 1 619.60 630.12 66.71 o 7 9 1 1333.77 1167.40 45.95 o 9 9 1 209.84 156.04 21.98 o 11 9 1 108.50 129.00 21.93 o 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