#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:46:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181289 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/67/2236724.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_2236724_Fobs loop_ _publ_author_name 'Yeh, Chun-Wei' 'Jou, Chi-Hsiung' 'Tsou, Chi-Hui' 'Suen, Maw-Cherng' _publ_section_title ; Poly[[\m-(3-aminopyridine)-\k^2^N:N'-\m-chlorido-chlorido(N,N'-dimethylformamide-\kO)nickel(II)] N,N'-dimethylformamide monosolvate] ; _journal_coeditor_code XU5609 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1204 _journal_page_last m1205 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.832 _cell_angle_gamma 90.000 _cell_length_a 10.3684 _cell_length_b 15.0571 _cell_length_c 10.0976 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.8347 _cod_data_source_file xu5609Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1.ins in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.11 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3815.46 3489.93 33.92 o 3 0 0 2418.25 2306.03 39.16 o 4 0 0 2736.36 2511.04 33.22 o 5 0 0 2803.55 2551.03 46.67 o 6 0 0 27189.33 26546.52 173.73 o 7 0 0 9317.93 9259.60 122.37 o 8 0 0 933.77 950.84 54.25 o 9 0 0 6097.42 6373.85 128.38 o 10 0 0 953.49 914.93 61.04 o 11 0 0 863.62 920.91 62.35 o 12 0 0 2474.63 2667.45 99.15 o 2 1 0 6758.80 6739.71 57.28 o 3 1 0 8542.26 8612.20 49.50 o 4 1 0 975.91 926.36 18.09 o 5 1 0 2698.49 2979.98 47.75 o 6 1 0 22.74 43.56 16.83 o 7 1 0 870.49 840.82 28.84 o 8 1 0 1596.59 1595.42 69.41 o 9 1 0 520.81 554.60 41.43 o 10 1 0 212.47 216.33 29.66 o 11 1 0 277.23 266.05 31.61 o 12 1 0 2.32 4.56 26.69 o 1 2 0 136.90 156.64 5.80 o 2 2 0 744.45 790.39 17.17 o 3 2 0 319.96 338.08 9.54 o 4 2 0 3364.08 3554.28 98.70 o 5 2 0 2472.82 2425.20 44.95 o 6 2 0 1631.42 1549.12 33.61 o 7 2 0 923.37 978.33 30.22 o 8 2 0 324.71 355.80 24.35 o 9 2 0 342.10 355.61 26.42 o 10 2 0 200.43 212.46 28.88 o 11 2 0 9.98 10.96 26.60 o 1 3 0 3174.41 3395.53 25.96 o 2 3 0 7674.04 7595.33 39.00 o 3 3 0 2758.38 2991.34 33.82 o 4 3 0 79.55 74.13 9.26 o 5 3 0 5647.21 5519.37 76.02 o 6 3 0 1425.04 1463.07 30.49 o 7 3 0 1219.41 1209.84 32.36 o 8 3 0 4638.37 4593.95 61.89 o 9 3 0 166.56 176.62 22.66 o 10 3 0 377.88 424.59 33.42 o 11 3 0 768.05 704.09 63.86 o 0 4 0 28453.69 26231.94 261.82 o 1 4 0 838.81 802.76 10.96 o 2 4 0 284.46 318.11 12.23 o 3 4 0 1174.85 1206.52 17.58 o 4 4 0 523.06 516.68 18.10 o 5 4 0 2762.98 2599.68 54.05 o 6 4 0 3961.17 3866.70 72.74 o 7 4 0 2219.79 2169.24 35.41 o 8 4 0 444.79 398.45 25.78 o 9 4 0 104.79 112.63 21.69 o 10 4 0 111.86 138.30 23.10 o 11 4 0 915.06 828.26 67.99 o 1 5 0 7.04 10.14 5.63 o 2 5 0 909.43 884.97 16.51 o 3 5 0 1999.83 1876.35 33.72 o 4 5 0 193.12 241.28 12.13 o 5 5 0 1269.41 1315.71 24.21 o 6 5 0 3355.52 3482.50 44.12 o 7 5 0 803.86 820.70 25.76 o 8 5 0 1513.78 1451.77 42.04 o 9 5 0 515.69 521.17 27.97 o 10 5 0 4.88 12.92 21.14 o 11 5 0 830.58 713.23 63.24 o 0 6 0 14158.72 14097.29 59.72 o 1 6 0 11604.13 11673.56 69.41 o 2 6 0 146.65 132.41 8.03 o 3 6 0 1.22 2.72 10.75 o 4 6 0 373.55 415.79 12.08 o 5 6 0 2461.06 2364.98 40.24 o 6 6 0 3750.48 3912.28 46.60 o 7 6 0 3860.59 3940.56 51.13 o 8 6 0 280.79 279.06 20.04 o 9 6 0 524.15 486.72 41.44 o 10 6 0 441.33 404.01 42.16 o 11 6 0 6.40 41.77 33.25 o 1 7 0 2108.36 2041.27 22.82 o 2 7 0 15414.44 15489.90 78.36 o 3 7 0 15862.87 16902.04 317.43 o 4 7 0 9590.10 9651.04 73.88 o 5 7 0 349.46 347.68 14.33 o 6 7 0 351.40 325.75 20.09 o 7 7 0 2946.31 2875.19 44.25 o 8 7 0 3518.44 3442.46 60.18 o 9 7 0 1894.06 1927.51 49.04 o 10 7 0 1774.58 1798.13 68.58 o 11 7 0 94.81 101.57 35.58 o 0 8 0 2838.61 3035.82 75.94 o 1 8 0 26.34 48.74 8.84 o 2 8 0 2818.81 2851.63 31.15 o 3 8 0 2889.65 3086.49 54.44 o 4 8 0 255.99 242.27 20.58 o 5 8 0 19.15 35.22 16.45 o 6 8 0 5.41 1.31 15.33 o 7 8 0 421.99 436.62 22.39 o 8 8 0 962.49 881.10 30.51 o 9 8 0 1022.08 985.86 40.46 o 10 8 0 28.62 55.13 27.61 o 1 9 0 2122.51 2187.34 38.99 o 2 9 0 2663.96 2588.21 43.22 o 3 9 0 2193.27 2180.26 79.68 o 4 9 0 805.43 871.05 54.63 o 5 9 0 493.05 507.66 24.63 o 6 9 0 29.50 55.18 41.04 o 7 9 0 2227.09 2302.40 131.86 o 8 9 0 234.57 261.81 33.03 o 9 9 0 157.34 146.48 27.77 o 10 9 0 4.50 6.89 26.75 o 0 10 0 27.97 60.03 10.45 o 1 10 0 260.40 236.35 13.23 o 2 10 0 1124.49 1174.60 25.27 o 3 10 0 152.91 137.92 13.57 o 4 10 0 4450.83 4513.35 49.31 o 5 10 0 1875.01 2216.77 86.00 o 6 10 0 553.84 648.96 59.89 o 7 10 0 1079.53 973.67 70.89 o 8 10 0 2462.73 2383.69 116.13 o 9 10 0 735.58 715.64 36.83 o 10 10 0 600.14 572.10 38.14 o 1 11 0 52.83 51.58 11.72 o 2 11 0 2631.81 2571.77 34.29 o 3 11 0 6123.87 6244.18 72.36 o 4 11 0 3120.01 3288.90 72.94 o 5 11 0 577.38 589.87 22.82 o 6 11 0 1208.69 1202.04 76.43 o 7 11 0 635.17 618.56 65.99 o 8 11 0 534.93 558.66 41.16 o 9 11 0 1658.72 1745.90 52.20 o 0 12 0 875.32 998.92 47.08 o 1 12 0 40.26 28.57 12.69 o 2 12 0 0.03 8.29 12.85 o 3 12 0 374.95 352.96 17.36 o 4 12 0 2241.95 2240.78 86.57 o 5 12 0 674.93 746.86 64.31 o 6 12 0 590.52 612.57 65.95 o 7 12 0 10.90 9.31 53.85 o 8 12 0 65.82 123.45 33.57 o 9 12 0 240.89 314.83 38.87 o 1 13 0 83.13 97.97 14.93 o 2 13 0 5603.25 5919.43 64.49 o 3 13 0 6320.20 6397.14 128.55 o 4 13 0 4287.74 4519.63 119.03 o 5 13 0 203.50 208.55 51.19 o 6 13 0 120.03 122.24 49.34 o 7 13 0 183.06 190.42 53.00 o 8 13 0 488.99 635.23 72.89 o 0 14 0 255.40 302.58 33.22 o 1 14 0 2801.47 2958.98 60.23 o 2 14 0 3091.33 3200.98 105.06 o 3 14 0 39.30 48.89 26.99 o 4 14 0 5040.19 5244.65 87.71 o 5 14 0 5284.18 5512.87 93.36 o 6 14 0 254.26 319.38 57.52 o 7 14 0 269.04 207.27 60.74 o 1 15 0 0.24 13.46 21.51 o 2 15 0 68.78 88.49 26.30 o 3 15 0 206.66 203.72 30.32 o 4 15 0 139.82 146.92 29.79 o 5 15 0 34.65 32.15 30.83 o 6 15 0 482.85 521.72 41.25 o 0 16 0 113.18 110.55 41.80 o 1 16 0 224.34 243.79 31.83 o 2 16 0 586.90 598.79 52.54 o 3 16 0 5.69 8.11 27.66 o 4 16 0 106.01 173.98 32.51 o 5 16 0 422.31 512.61 41.95 o 1 17 0 181.27 197.58 45.26 o 2 17 0 127.10 72.28 37.92 o 3 17 0 2283.97 2284.43 92.59 o 4 17 0 846.18 869.67 67.00 o 0 18 0 1074.18 1024.65 73.24 o -12 1 1 6.09 3.00 24.83 o -11 1 1 281.72 348.85 32.18 o -10 1 1 1675.71 1858.56 60.37 o -9 1 1 1339.98 1303.41 37.46 o -8 1 1 299.59 302.34 19.85 o -7 1 1 1970.07 1944.82 33.27 o -6 1 1 4953.28 5134.83 61.14 o -5 1 1 1564.81 1539.20 24.89 o -4 1 1 4374.42 4525.09 30.06 o -3 1 1 11151.44 11317.02 108.60 o -2 1 1 4800.33 4864.33 20.58 o 1 1 1 7249.12 6804.90 220.81 o 2 1 1 614.60 671.84 13.34 o 3 1 1 34.23 39.72 7.94 o 4 1 1 1144.87 1097.62 25.66 o 5 1 1 9001.01 8354.84 82.13 o 6 1 1 14101.97 14323.18 141.59 o 7 1 1 1245.33 1212.18 40.95 o 8 1 1 0.41 0.93 24.03 o 9 1 1 510.37 499.89 34.34 o 10 1 1 411.61 463.60 36.01 o 11 1 1 2289.24 2377.09 66.07 o -12 2 1 200.47 165.09 46.23 o -11 2 1 1180.77 1203.28 40.13 o -10 2 1 1839.83 1942.09 54.00 o -9 2 1 1650.03 1606.09 64.89 o -8 2 1 7996.33 8461.77 88.36 o -7 2 1 62.62 67.07 14.25 o -6 2 1 2183.20 2316.91 44.90 o -5 2 1 3638.30 3817.83 39.27 o -4 2 1 1146.70 1129.53 17.24 o -3 2 1 1963.85 1791.58 16.27 o -2 2 1 7201.32 7500.75 36.34 o -1 2 1 11620.65 11560.24 114.51 o 0 2 1 156.37 120.90 8.86 o 1 2 1 9114.08 9001.09 93.20 o 2 2 1 17555.39 18096.01 86.58 o 3 2 1 1315.98 1500.65 21.01 o 4 2 1 3158.46 2972.70 31.40 o 5 2 1 178.73 186.44 18.24 o 6 2 1 43.50 38.07 19.00 o 7 2 1 1422.12 1518.86 87.67 o 8 2 1 1575.94 1639.85 49.12 o 9 2 1 9.81 0.00 25.30 o 10 2 1 1323.68 1354.56 50.65 o 11 2 1 2068.11 2127.11 63.65 o -12 3 1 427.39 398.83 54.95 o -11 3 1 291.73 273.33 25.70 o -10 3 1 837.39 849.88 34.06 o -9 3 1 975.59 949.47 33.62 o -8 3 1 570.67 573.96 26.74 o -7 3 1 210.63 215.41 21.55 o -6 3 1 924.13 813.06 33.94 o -5 3 1 205.50 223.61 13.07 o -4 3 1 2929.56 2982.70 29.97 o -3 3 1 6204.27 6468.17 34.42 o -2 3 1 3465.20 3422.92 52.19 o -1 3 1 5188.62 5360.94 44.48 o 0 3 1 601.92 551.87 13.58 o 1 3 1 5.90 9.59 8.01 o 2 3 1 29.64 29.06 7.44 o 3 3 1 2801.57 2950.11 48.25 o 4 3 1 989.55 1038.78 17.85 o 5 3 1 2012.78 2190.90 35.62 o 6 3 1 690.08 693.30 22.45 o 7 3 1 692.28 659.86 28.40 o 8 3 1 1192.47 1214.03 43.79 o 9 3 1 70.83 105.72 26.66 o 10 3 1 11.86 2.92 25.60 o 11 3 1 185.09 200.46 31.34 o -11 4 1 49.69 57.16 32.95 o -10 4 1 925.83 881.96 34.37 o -9 4 1 3748.94 3815.30 67.16 o -8 4 1 1510.02 1508.38 37.24 o -7 4 1 129.64 118.42 16.29 o -6 4 1 1831.57 1728.24 33.03 o -5 4 1 470.03 551.35 13.22 o -4 4 1 496.96 503.93 14.54 o -3 4 1 380.74 383.19 7.36 o -2 4 1 449.03 437.87 9.08 o -1 4 1 223.46 265.55 11.59 o 0 4 1 10602.45 11017.53 77.47 o 1 4 1 329.69 381.01 10.67 o 2 4 1 297.47 332.62 10.81 o 3 4 1 16.53 27.17 10.43 o 4 4 1 1662.50 1771.45 51.83 o 5 4 1 1.80 6.68 13.81 o 6 4 1 527.48 471.94 20.36 o 7 4 1 30.21 31.30 15.84 o 8 4 1 243.78 208.68 26.64 o 9 4 1 370.53 414.27 32.57 o 10 4 1 190.00 262.80 31.71 o 11 4 1 562.79 607.91 40.79 o -11 5 1 1071.92 1126.84 56.74 o -10 5 1 1641.36 1624.74 75.17 o -9 5 1 46.94 28.84 18.42 o -8 5 1 137.26 130.35 21.26 o -7 5 1 5266.77 4994.34 72.39 o -6 5 1 3283.12 3322.68 44.15 o -5 5 1 99.27 84.34 7.97 o -4 5 1 5199.82 5277.70 46.31 o -3 5 1 204.11 258.58 22.81 o -2 5 1 463.09 445.09 12.52 o -1 5 1 9470.52 9111.73 101.09 o 0 5 1 13095.38 12624.40 137.20 o 1 5 1 115.18 105.64 7.13 o 2 5 1 1287.29 1318.91 22.37 o 3 5 1 517.25 565.89 18.12 o 4 5 1 250.08 263.92 19.75 o 5 5 1 3433.35 3285.58 64.65 o 6 5 1 8366.29 8172.50 76.51 o 7 5 1 342.82 396.98 21.16 o 8 5 1 2.97 5.30 17.41 o 9 5 1 154.19 105.52 26.61 o 10 5 1 387.69 461.09 35.97 o 11 5 1 1103.51 1121.87 80.28 o -11 6 1 20.35 18.72 35.61 o -10 6 1 340.97 312.66 41.46 o -9 6 1 133.98 143.73 20.27 o -8 6 1 2598.39 2572.82 42.63 o -7 6 1 5721.16 5859.88 56.24 o -6 6 1 4036.50 4010.33 39.84 o -5 6 1 18.04 18.74 7.09 o -4 6 1 6546.60 6431.15 47.01 o -3 6 1 3369.61 3316.70 33.63 o -2 6 1 2500.97 2551.42 70.92 o -1 6 1 13851.24 14060.70 63.11 o 0 6 1 6963.55 7202.47 28.06 o 1 6 1 1321.49 1333.12 28.02 o 2 6 1 4914.97 4711.29 56.83 o 3 6 1 7320.69 7269.04 50.97 o 4 6 1 2236.40 2210.30 41.40 o 5 6 1 204.84 216.13 19.79 o 6 6 1 89.47 87.01 15.38 o 7 6 1 382.91 408.40 21.30 o 8 6 1 6113.06 6124.93 64.47 o 9 6 1 1252.09 1172.19 34.21 o 10 6 1 88.33 105.23 27.98 o 11 6 1 197.70 138.62 53.92 o -11 7 1 0.10 0.00 31.47 o -10 7 1 523.64 545.48 79.99 o -9 7 1 251.12 218.22 32.51 o -8 7 1 179.07 151.80 17.02 o -7 7 1 1242.69 1271.43 28.32 o -6 7 1 137.56 168.07 10.82 o -5 7 1 1.04 0.00 8.32 o -4 7 1 3517.86 3635.31 30.44 o -3 7 1 2409.72 2384.86 80.46 o -2 7 1 23.61 30.94 5.74 o -1 7 1 2982.51 2940.29 24.69 o 0 7 1 1.09 14.08 6.95 o 1 7 1 430.58 402.10 15.93 o 2 7 1 823.36 876.35 25.31 o 3 7 1 4148.17 4258.50 91.06 o 4 7 1 74.38 87.28 38.43 o 5 7 1 2178.27 2245.51 45.82 o 6 7 1 389.09 433.15 22.34 o 7 7 1 331.23 335.95 20.01 o 8 7 1 951.47 939.39 30.27 o 9 7 1 723.47 763.84 29.50 o 10 7 1 242.26 189.31 50.88 o -11 8 1 13.44 16.91 37.75 o -10 8 1 193.18 140.40 37.89 o -9 8 1 4695.34 4462.19 125.50 o -8 8 1 2574.44 2552.84 61.06 o -7 8 1 221.79 230.97 16.57 o -6 8 1 223.08 226.06 17.01 o -5 8 1 61.27 71.64 9.66 o -4 8 1 1998.44 1947.58 22.91 o -3 8 1 4256.83 3893.71 102.05 o -2 8 1 8713.26 8437.96 64.37 o -1 8 1 963.09 944.73 16.73 o 0 8 1 318.91 351.73 11.54 o 1 8 1 2127.78 2145.54 46.89 o 2 8 1 3862.74 3626.42 51.65 o 3 8 1 4517.63 4309.54 95.05 o 4 8 1 9551.86 9804.32 149.26 o 5 8 1 241.87 258.28 22.56 o 6 8 1 0.62 0.00 17.70 o 7 8 1 1805.34 1768.54 36.10 o 8 8 1 3412.38 3364.44 55.34 o 9 8 1 1458.24 1442.49 51.59 o 10 8 1 1000.84 1056.68 60.69 o -10 9 1 438.75 369.81 32.30 o -9 9 1 2271.82 2324.99 65.06 o -8 9 1 910.02 901.49 42.18 o -7 9 1 793.29 788.42 38.11 o -6 9 1 4551.42 4381.19 116.20 o -5 9 1 1179.41 1247.10 25.27 o -4 9 1 66.59 52.46 5.19 o -3 9 1 4352.05 4327.38 65.45 o -2 9 1 4075.82 3959.47 35.56 o -1 9 1 10.14 21.49 10.29 o 0 9 1 240.63 194.02 10.09 o 1 9 1 3396.80 3563.94 59.81 o 2 9 1 471.75 468.44 20.29 o 3 9 1 687.03 687.83 47.50 o 4 9 1 1474.52 1379.14 66.71 o 5 9 1 52.08 38.19 37.02 o 6 9 1 15.00 26.76 46.89 o 7 9 1 1139.02 1125.25 30.52 o 8 9 1 1551.54 1609.43 37.64 o 9 9 1 253.33 234.46 29.21 o 10 9 1 429.83 362.15 40.49 o -10 10 1 648.74 664.89 76.00 o -9 10 1 197.09 213.43 34.65 o -8 10 1 40.56 31.56 27.31 o -7 10 1 103.46 144.07 53.96 o -6 10 1 20.54 35.29 43.99 o -5 10 1 284.52 296.14 12.85 o -4 10 1 1332.93 1247.07 16.24 o -3 10 1 56.88 57.67 6.05 o -2 10 1 213.00 218.60 11.42 o -1 10 1 570.73 640.62 16.92 o 0 10 1 464.42 454.70 12.74 o 1 10 1 686.95 676.78 20.32 o 2 10 1 259.18 234.96 18.56 o 3 10 1 89.66 64.01 24.80 o 4 10 1 41.60 47.11 38.98 o 5 10 1 94.33 88.62 42.72 o 6 10 1 987.28 1099.45 73.83 o 7 10 1 22.85 22.79 48.42 o 8 10 1 545.88 537.40 34.31 o 9 10 1 116.41 102.22 27.24 o -9 11 1 262.20 283.59 36.08 o -8 11 1 728.09 718.57 42.74 o -7 11 1 1561.84 1613.30 85.63 o -6 11 1 823.74 869.17 67.29 o -5 11 1 13.42 2.78 43.03 o -4 11 1 45.99 56.18 22.34 o -3 11 1 10.86 16.18 6.37 o -2 11 1 191.31 176.32 11.57 o -1 11 1 488.97 500.02 16.95 o 0 11 1 229.25 198.54 11.03 o 1 11 1 69.96 82.86 14.37 o 2 11 1 102.68 117.93 15.07 o 3 11 1 43.96 96.84 53.15 o 4 11 1 341.57 322.20 22.07 o 5 11 1 8.43 0.00 39.90 o 6 11 1 194.06 155.20 51.36 o 7 11 1 110.57 105.81 49.61 o 8 11 1 25.45 9.47 24.17 o 9 11 1 124.88 104.76 29.08 o -9 12 1 1042.57 1072.05 51.18 o -8 12 1 322.34 331.71 36.35 o -7 12 1 1339.43 1426.67 86.55 o -6 12 1 1967.06 2130.77 91.34 o -5 12 1 92.93 74.74 26.00 o -4 12 1 5524.80 5499.12 134.56 o -3 12 1 1693.96 1719.86 45.64 o -2 12 1 23.87 30.08 10.50 o -1 12 1 264.80 263.16 15.59 o 0 12 1 293.73 330.27 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