#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:01:15 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180943 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/23/2202375.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_2202375_Fobs loop_ _publ_author_name 'Han, Wei' 'Li, Ling' 'Gu, Wen' 'Liu, Zhan-Quan' 'Yan, Shi-Ping' 'Cheng, Peng' 'Liao, Dai-Zheng' 'Jiang, Zong-Hui' 'Shen, Pan-Wen' _publ_section_title ; catena-Poly[[dithiocyanatomanganese(II)]-di-\m-4,4'-methylenebis(3,5-dimethylpyrazole)] ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m980 _journal_page_last m981 _journal_volume 59 _journal_year 2003 _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 126.610 _cell_angle_gamma 90.000 _cell_length_a 21.2580 _cell_length_b 9.7230 _cell_length_c 17.2530 _exptl_crystal_F_000 1212.00 _reflns_d_resolution_high 0.7995 _cod_data_source_file bt6345Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 020529C in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 338.04 _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 2 0 0 13329.74 14674.21 292.78 o 4 0 0 61469.89 63626.75 838.97 o 6 0 0 2009.82 1644.07 45.52 o 8 0 0 31.43 13.87 25.87 o 10 0 0 148.84 205.67 32.39 o 12 0 0 5937.47 6356.15 202.83 o 14 0 0 3508.73 3514.70 132.28 o 16 0 0 69.72 106.45 55.75 o 18 0 0 49.71 117.58 71.72 o 20 0 0 488.06 325.70 103.47 o 1 1 0 22136.38 23135.03 998.86 o 3 1 0 12934.88 13574.44 264.31 o 5 1 0 1126.44 898.50 19.16 o 7 1 0 12892.23 11896.73 124.77 o 9 1 0 268.44 199.56 18.09 o 11 1 0 471.28 400.05 28.86 o 13 1 0 2880.13 2894.68 70.26 o 15 1 0 238.64 273.50 44.77 o 17 1 0 170.75 149.33 51.47 o 19 1 0 154.96 157.01 65.85 o 21 1 0 228.44 260.90 124.05 o 0 2 0 800.49 701.43 33.51 o 2 2 0 6958.65 6846.01 168.41 o 4 2 0 21856.38 23708.40 255.93 o 6 2 0 11063.39 10518.44 115.34 o 8 2 0 951.22 985.92 26.34 o 10 2 0 191.15 251.91 22.33 o 12 2 0 1544.32 1642.35 46.67 o 14 2 0 1217.24 1250.62 93.01 o 16 2 0 30.19 61.73 44.90 o 18 2 0 49.12 33.82 53.36 o 20 2 0 777.54 758.30 126.99 o 1 3 0 14926.02 15104.79 187.42 o 3 3 0 5.25 3.77 23.22 o 5 3 0 3055.93 2917.09 49.99 o 7 3 0 10606.84 9966.77 104.54 o 9 3 0 362.49 386.38 23.31 o 11 3 0 581.96 600.43 41.47 o 13 3 0 2333.44 2301.03 89.38 o 15 3 0 116.57 88.19 71.72 o 17 3 0 2.56 26.81 51.37 o 19 3 0 957.74 996.97 82.65 o 0 4 0 2887.23 3081.82 115.23 o 2 4 0 374.95 230.73 25.99 o 4 4 0 8998.78 8575.96 168.89 o 6 4 0 5873.94 5674.87 103.18 o 8 4 0 279.94 321.92 30.75 o 10 4 0 403.27 329.54 44.43 o 12 4 0 60.89 14.90 72.90 o 14 4 0 19.44 3.59 43.17 o 16 4 0 671.65 636.84 67.33 o 18 4 0 199.61 304.04 67.35 o 20 4 0 95.59 138.30 72.21 o 1 5 0 11204.68 10843.10 316.88 o 3 5 0 3430.85 3695.25 68.12 o 5 5 0 441.50 454.35 44.20 o 7 5 0 143.84 189.09 39.98 o 9 5 0 71.85 26.14 35.27 o 11 5 0 282.24 266.06 69.37 o 13 5 0 654.68 664.50 60.24 o 15 5 0 131.66 90.24 53.62 o 17 5 0 183.87 192.64 64.43 o 19 5 0 1.16 2.56 73.58 o 0 6 0 5012.22 5668.62 194.01 o 2 6 0 1313.89 1454.82 68.77 o 4 6 0 122.87 42.96 54.09 o 6 6 0 1019.12 1070.60 62.27 o 8 6 0 81.71 117.01 59.97 o 10 6 0 2997.85 3038.16 105.58 o 12 6 0 22.33 53.04 46.20 o 14 6 0 9.67 19.99 49.37 o 16 6 0 19.28 60.94 61.94 o 18 6 0 5.57 53.32 78.19 o 1 7 0 1506.32 1692.51 138.16 o 3 7 0 2420.72 2529.15 97.23 o 5 7 0 454.20 644.17 56.92 o 7 7 0 262.70 247.62 48.84 o 9 7 0 273.87 261.93 48.86 o 11 7 0 278.02 151.71 51.36 o 13 7 0 29.26 -26.50 57.67 o 15 7 0 18.74 -27.79 64.43 o 17 7 0 141.11 186.09 119.35 o 0 8 0 2500.84 2759.64 149.33 o 2 8 0 20.69 -54.09 54.09 o 4 8 0 500.53 506.62 66.90 o 6 8 0 113.43 79.48 54.72 o 8 8 0 7.38 85.94 53.88 o 10 8 0 89.88 41.96 48.38 o 12 8 0 1.20 9.42 53.74 o 14 8 0 36.28 46.66 64.07 o 1 9 0 476.77 549.19 66.27 o 3 9 0 108.46 129.20 57.35 o 5 9 0 38.52 -19.81 55.41 o 7 9 0 166.89 177.79 62.92 o 9 9 0 151.90 142.42 61.37 o 11 9 0 75.49 70.16 67.30 o 13 9 0 580.55 541.29 84.61 o 0 10 0 114.37 116.41 92.89 o 2 10 0 170.76 84.66 60.90 o 4 10 0 0.31 66.78 74.66 o 6 10 0 136.11 105.33 62.15 o 8 10 0 410.62 508.11 75.21 o 10 10 0 1.76 92.24 69.16 o 1 11 0 877.06 987.65 90.90 o 3 11 0 83.36 213.52 75.54 o 5 11 0 53.40 -5.95 69.44 o 7 11 0 1.48 37.50 74.61 o 0 12 0 1034.23 1233.43 145.80 o 2 12 0 151.19 239.24 119.35 o -21 1 1 28.95 -64.28 64.28 o -19 1 1 873.37 760.97 74.00 o -17 1 1 271.66 215.09 52.67 o -15 1 1 679.23 719.93 60.24 o -13 1 1 684.89 722.95 41.24 o -11 1 1 3733.26 4033.60 58.12 o -9 1 1 1182.55 1367.53 29.41 o -7 1 1 52.12 79.07 12.44 o -5 1 1 18281.71 18028.79 211.20 o -3 1 1 2908.10 2863.07 53.62 o -1 1 1 729.33 717.55 35.27 o 1 1 1 690.81 881.47 42.92 o 3 1 1 17781.92 17713.11 176.04 o 5 1 1 40.75 49.82 13.90 o 7 1 1 1471.83 1357.52 34.03 o 9 1 1 1240.13 1350.31 44.26 o 11 1 1 19.89 16.01 23.84 o 13 1 1 95.89 137.05 31.06 o 15 1 1 0.62 14.05 35.31 o 17 1 1 237.69 186.46 49.57 o 19 1 1 27.78 78.35 62.09 o -20 2 1 0.47 -30.68 56.52 o -18 2 1 89.55 82.38 68.79 o -16 2 1 106.69 133.91 46.00 o -14 2 1 22.51 34.38 41.15 o -12 2 1 396.23 377.37 28.10 o -10 2 1 705.17 637.17 27.53 o -8 2 1 157.09 174.09 18.12 o -6 2 1 1623.20 1586.95 37.96 o -4 2 1 11580.35 12058.32 233.56 o -2 2 1 1510.77 1626.21 89.53 o 0 2 1 1292.15 1365.68 24.83 o 2 2 1 203.52 250.11 14.28 o 4 2 1 1030.51 1075.87 29.70 o 6 2 1 7882.13 8239.43 101.32 o 8 2 1 8031.17 8109.60 104.05 o 10 2 1 580.30 529.41 31.73 o 12 2 1 122.61 95.81 27.57 o 14 2 1 1517.67 1531.70 75.29 o 16 2 1 116.55 99.64 44.27 o 18 2 1 70.42 79.42 69.96 o 20 2 1 519.14 635.74 85.25 o -21 3 1 57.68 168.88 69.47 o -19 3 1 470.26 559.80 71.50 o -17 3 1 33.35 21.16 53.21 o -15 3 1 91.12 36.47 44.32 o -13 3 1 1411.21 1308.20 51.73 o -11 3 1 146.55 172.09 33.71 o -9 3 1 10.26 7.61 18.67 o -7 3 1 4709.98 5002.44 85.46 o -5 3 1 3825.84 3385.05 77.01 o -3 3 1 6622.77 6558.53 143.05 o -1 3 1 3299.63 3158.49 67.96 o 1 3 1 52451.59 52551.13 584.67 o 3 3 1 301.25 311.37 22.40 o 5 3 1 1024.64 1117.07 35.30 o 7 3 1 2827.64 3000.74 53.07 o 9 3 1 345.22 422.61 27.78 o 11 3 1 30.84 16.79 32.39 o 13 3 1 1099.53 1149.62 69.42 o 15 3 1 694.57 714.93 67.76 o 17 3 1 16.66 87.86 58.61 o 19 3 1 5.30 44.13 64.79 o -20 4 1 717.65 771.10 83.03 o -18 4 1 881.06 958.94 76.05 o -16 4 1 2.96 39.76 44.04 o -14 4 1 37.41 49.47 44.01 o -12 4 1 1958.87 1962.58 67.59 o -10 4 1 244.62 296.61 34.32 o -8 4 1 21.66 -15.58 29.72 o -6 4 1 22943.41 22429.79 278.86 o -4 4 1 3.24 44.91 20.04 o -2 4 1 438.07 448.77 42.03 o 0 4 1 20700.46 21384.45 328.93 o 2 4 1 13226.71 13329.66 280.05 o 4 4 1 1127.25 1228.68 31.65 o 6 4 1 206.24 273.95 22.71 o 8 4 1 1429.42 1350.43 49.09 o 10 4 1 163.34 120.38 33.59 o 12 4 1 241.13 226.38 38.65 o 14 4 1 947.58 867.12 64.45 o 16 4 1 453.07 376.93 63.57 o 18 4 1 29.51 12.60 66.06 o -19 5 1 222.28 293.18 72.75 o -17 5 1 13.31 35.79 54.91 o -15 5 1 325.91 295.29 56.46 o -13 5 1 3551.86 3258.50 110.97 o -11 5 1 810.44 845.97 64.44 o -9 5 1 223.00 152.75 30.44 o -7 5 1 330.03 287.68 32.89 o -5 5 1 5270.56 5173.90 301.88 o -3 5 1 2153.32 2256.70 72.26 o -1 5 1 499.83 513.92 34.90 o 1 5 1 22236.20 19522.54 897.74 o 3 5 1 2800.46 2802.39 59.92 o 5 5 1 112.22 72.41 31.46 o 7 5 1 3107.07 2905.96 94.07 o 9 5 1 654.26 651.88 52.75 o 11 5 1 543.71 580.08 63.49 o 13 5 1 1126.03 1134.64 75.54 o 15 5 1 52.01 44.87 50.26 o 17 5 1 30.39 50.68 66.00 o -18 6 1 62.43 149.24 89.36 o -16 6 1 1.30 43.44 59.41 o -14 6 1 726.87 693.37 65.17 o -12 6 1 4976.86 4491.88 334.52 o -10 6 1 1971.31 2140.75 69.77 o -8 6 1 141.99 141.72 33.46 o -6 6 1 213.07 230.15 53.97 o -4 6 1 303.72 359.69 35.80 o -2 6 1 501.00 454.80 38.56 o 0 6 1 14184.42 13718.03 249.00 o 2 6 1 9533.51 9475.62 407.47 o 4 6 1 272.77 297.88 43.02 o 6 6 1 705.15 734.10 56.40 o 8 6 1 2692.28 2565.68 172.85 o 10 6 1 802.85 645.40 59.85 o 12 6 1 620.11 542.70 68.79 o 14 6 1 1071.02 1089.38 80.20 o 16 6 1 92.07 174.92 62.27 o -17 7 1 522.64 487.21 76.15 o -15 7 1 2.99 101.31 65.26 o -13 7 1 34.62 178.48 55.90 o -11 7 1 1339.10 1262.79 77.34 o -9 7 1 1575.57 1494.44 78.03 o -7 7 1 765.09 886.35 169.32 o -5 7 1 183.03 116.61 79.37 o -3 7 1 1066.33 1139.89 71.14 o -1 7 1 4282.95 4269.23 151.68 o 1 7 1 6928.71 7512.83 174.90 o 3 7 1 803.12 816.81 60.90 o 5 7 1 512.93 553.10 68.20 o 7 7 1 5569.20 5343.06 146.73 o 9 7 1 422.14 508.37 56.46 o 11 7 1 2.02 -50.88 50.88 o 13 7 1 519.59 439.35 62.36 o 15 7 1 380.77 392.98 71.74 o -16 8 1 183.27 143.73 70.08 o -14 8 1 42.24 60.57 66.00 o -12 8 1 227.09 226.86 63.50 o -10 8 1 202.69 186.89 64.08 o -8 8 1 1242.92 1153.39 77.66 o -6 8 1 2581.74 2659.09 108.57 o -4 8 1 15.67 -20.11 46.86 o -2 8 1 2188.07 2251.71 157.56 o 0 8 1 4882.46 4754.81 218.11 o 2 8 1 398.96 337.33 62.27 o 4 8 1 3925.62 3720.64 176.37 o 6 8 1 2320.79 2272.79 97.73 o 8 8 1 33.89 62.19 74.66 o 10 8 1 25.86 -8.54 50.21 o 12 8 1 321.05 197.70 67.96 o 14 8 1 334.53 411.81 78.97 o -13 9 1 216.25 346.14 74.83 o -11 9 1 111.96 179.99 62.82 o -9 9 1 151.09 106.63 54.80 o -7 9 1 205.53 152.03 60.92 o -5 9 1 3586.13 3520.10 145.80 o -3 9 1 1321.98 1346.46 83.34 o -1 9 1 122.39 65.75 71.14 o 1 9 1 3809.61 3776.01 130.93 o 3 9 1 3047.41 3263.15 125.03 o 5 9 1 572.37 660.58 73.95 o 7 9 1 49.85 7.74 59.89 o 9 9 1 79.06 160.44 110.53 o 11 9 1 725.95 721.36 89.95 o 13 9 1 158.44 268.69 76.84 o -12 10 1 71.17 122.52 137.57 o -10 10 1 638.15 703.48 88.05 o -8 10 1 223.44 146.72 65.88 o -6 10 1 611.60 725.21 83.29 o -4 10 1 293.76 438.46 68.89 o -2 10 1 157.66 256.43 62.57 o 0 10 1 127.68 80.54 63.19 o 2 10 1 1600.01 1592.29 97.18 o 4 10 1 2085.38 2125.91 111.91 o 6 10 1 144.68 218.63 118.17 o 8 10 1 496.84 565.26 125.22 o 10 10 1 192.94 173.75 75.44 o -9 11 1 507.00 528.94 92.54 o -7 11 1 55.75 76.94 77.93 o -5 11 1 501.79 579.03 80.98 o -3 11 1 782.21 930.26 85.19 o -1 11 1 2289.87 2354.29 209.30 o 1 11 1 194.92 269.82 70.58 o 3 11 1 36.66 16.13 135.81 o 5 11 1 473.51 370.10 84.03 o 7 11 1 265.21 239.74 83.53 o -2 12 1 570.28 610.03 90.54 o 0 12 1 375.56 316.77 85.59 o -22 0 2 426.08 425.65 98.77 o -20 0 2 47.04 -24.69 84.66 o -18 0 2 1910.54 1925.99 132.87 o -16 0 2 667.13 678.45 82.31 o -14 0 2 15.43 23.52 51.74 o -12 0 2 7704.47 7101.98 129.04 o -10 0 2 3280.35 3477.76 108.18 o -8 0 2 299.73 233.77 23.94 o -6 0 2 1774.18 2022.41 70.55 o -4 0 2 43631.77 43392.38 833.65 o -2 0 2 114271.04 114879.76 2316.36 o 0 0 2 284.90 242.22 14.11 o 2 0 2 13.40 9.74 14.11 o 4 0 2 1008.53 1165.33 37.82 o 6 0 2 4726.33 4685.22 95.44 o 8 0 2 9057.01 9295.70 166.35 o 10 0 2 3997.22 4076.16 102.85 o 12 0 2 590.41 535.09 52.79 o 14 0 2 910.79 972.90 65.62 o 16 0 2 252.03 230.10 63.44 o 18 0 2 15.04 15.29 91.71 o -21 1 2 19.77 60.46 65.62 o -19 1 2 1823.85 1934.82 98.10 o -17 1 2 1375.56 1232.58 76.48 o -15 1 2 13.51 -9.17 45.27 o -13 1 2 2461.43 2473.67 81.42 o -11 1 2 9392.90 9345.15 111.11 o -9 1 2 1037.39 1265.30 36.65 o -7 1 2 854.67 829.86 28.76 o -5 1 2 53678.30 55536.05 609.04 o -3 1 2 326.30 526.32 15.52 o -1 1 2 1013.33 852.29 62.32 o 1 1 2 75949.80 75062.76 1152.36 o 3 1 2 8170.94 8654.63 104.71 o 5 1 2 843.63 780.11 24.74 o 7 1 2 5415.34 5546.53 78.68 o 9 1 2 3572.90 3287.85 61.62 o 11 1 2 418.01 367.06 49.39 o 13 1 2 1086.03 1186.44 47.80 o 15 1 2 1194.51 1373.58 54.75 o 17 1 2 7.99 -34.34 47.95 o 19 1 2 7.10 -23.81 108.18 o -22 2 2 197.16 340.22 178.72 o -20 2 2 522.05 402.41 63.50 o -18 2 2 1434.66 1647.19 85.63 o -16 2 2 471.22 451.08 55.29 o -14 2 2 44.50 49.30 54.58 o -12 2 2 4333.78 4468.15 85.96 o -10 2 2 2267.08 2019.20 51.37 o -8 2 2 378.52 377.04 37.60 o -6 2 2 22245.76 22710.47 267.83 o -4 2 2 1980.74 2295.15 47.66 o -2 2 2 22428.96 21916.49 341.62 o 0 2 2 5453.61 5277.30 55.79 o 2 2 2 114171.26 115149.01 950.15 o 4 2 2 17482.31 17939.31 185.99 o 6 2 2 4.73 1.64 18.29 o 8 2 2 8283.37 7914.53 105.46 o 10 2 2 110.56 110.12 28.20 o 12 2 2 90.92 78.95 31.71 o 14 2 2 1107.56 1199.21 58.24 o 16 2 2 145.66 158.08 88.29 o 18 2 2 252.63 280.09 72.32 o -21 3 2 438.66 394.42 95.24 o -19 3 2 469.20 410.34 65.67 o -17 3 2 532.57 503.39 56.44 o -15 3 2 757.28 707.08 60.24 o -13 3 2 11.73 -30.00 30.00 o -11 3 2 1051.55 1049.29 52.77 o -9 3 2 14204.92 15490.45 247.16 o -7 3 2 9.43 65.72 19.53 o -5 3 2 578.18 753.81 33.84 o -3 3 2 498.19 550.18 25.34 o -1 3 2 2320.48 2306.08 39.05 o 1 3 2 31463.42 30302.18 332.50 o 3 3 2 19230.20 21103.37 206.69 o 5 3 2 7943.45 8479.69 110.14 o 7 3 2 3361.29 3201.93 57.30 o 9 3 2 939.08 952.17 43.62 o 11 3 2 13.95 35.58 36.05 o 13 3 2 64.79 79.18 51.09 o 15 3 2 1389.21 1411.20 86.46 o 17 3 2 471.28 482.68 65.95 o 19 3 2 13.92 36.45 104.65 o -20 4 2 50.12 87.63 62.09 o -18 4 2 1019.06 966.57 85.83 o -16 4 2 206.38 168.14 49.21 o -14 4 2 85.68 22.75 37.56 o -12 4 2 1193.54 1105.85 50.13 o -10 4 2 470.28 551.21 36.85 o -8 4 2 1615.99 1721.77 75.02 o -6 4 2 5524.47 5581.89 124.09 o -4 4 2 4.32 44.29 21.01 o -2 4 2 471.75 386.20 27.15 o 0 4 2 4155.30 4357.32 56.16 o 2 4 2 7559.80 8059.13 87.90 o 4 4 2 2000.99 1882.30 40.75 o 6 4 2 2231.27 2071.09 46.01 o 8 4 2 2060.06 2033.28 62.21 o 10 4 2 64.07 7.24 56.49 o 12 4 2 225.66 250.87 43.91 o 14 4 2 1328.38 1308.05 65.09 o 16 4 2 52.09 92.45 87.01 o 18 4 2 6.91 2.35 72.32 o -19 5 2 65.90 138.67 58.58 o -17 5 2 15.44 18.00 52.73 o -15 5 2 266.57 301.72 42.41 o -13 5 2 17.84 30.41 37.93 o -11 5 2 420.04 349.41 39.08 o -9 5 2 638.38 507.56 37.66 o -7 5 2 494.12 548.65 36.94 o -5 5 2 1877.75 1681.60 51.59 o -3 5 2 1120.21 1180.37 45.45 o -1 5 2 6974.09 7393.89 212.10 o 1 5 2 115.07 169.58 26.38 o 3 5 2 36.12 69.17 21.06 o 5 5 2 3655.99 3899.45 106.87 o 7 5 2 26.70 -32.20 32.20 o 9 5 2 59.20 97.78 34.84 o 11 5 2 2655.05 2498.56 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