#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/54/2015471.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_2015471_Fobs loop_ _publ_author_name 'Buvaylo, Andrey I.' 'Dudarenko, Nikolay M.' 'Fritsky, Igor O.' '\'Swiatek-Koz\/lowska, Jolanta' _publ_section_title ; Tris(ethylenediamine)nickel(II) bis[2-cyano-2-(oxidoimino)acetamidato]nickelate(II) monohydrate ; _journal_coeditor_code DN3007 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m331 _journal_page_last m333 _journal_volume 62 _journal_year 2006 _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 105.260 _cell_angle_gamma 90.000 _cell_length_a 10.1190 _cell_length_b 11.2120 _cell_length_c 19.1700 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.7460 _[local]_cod_data_source_file dn3007Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' n23 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 353.62 _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 38391.71 35322.55 1463.05 o 4 0 0 125049.41 130291.33 1907.68 o 6 0 0 29438.51 32284.58 97.46 o 8 0 0 18498.21 18539.73 526.05 o 10 0 0 5528.52 5524.07 141.66 o 12 0 0 1847.59 1764.22 55.66 o 3 1 0 4574.19 4971.91 103.93 o 5 1 0 6147.99 6253.59 102.20 o 7 1 0 16.60 23.51 7.18 o 9 1 0 16.12 27.01 10.80 o 11 1 0 96.18 105.03 14.96 o 0 2 0 59978.30 55262.11 178.58 o 2 2 0 7668.63 7113.19 185.80 o 4 2 0 24495.11 24698.42 323.56 o 6 2 0 13144.37 13019.54 260.68 o 8 2 0 2398.88 2292.09 55.50 o 10 2 0 1715.71 1781.83 47.31 o 12 2 0 1514.92 1475.14 80.39 o 1 3 0 94700.59 88973.88 2900.52 o 3 3 0 13257.90 13403.13 390.46 o 5 3 0 15411.74 15824.16 280.78 o 7 3 0 6001.04 5578.52 162.88 o 9 3 0 3387.52 3610.08 108.21 o 11 3 0 792.94 690.32 34.97 o 0 4 0 38.72 31.10 7.64 o 2 4 0 17009.01 18065.09 622.11 o 4 4 0 679.67 447.85 21.55 o 6 4 0 2247.72 2322.83 51.52 o 8 4 0 90.36 76.38 19.21 o 10 4 0 102.59 89.35 18.49 o 12 4 0 121.75 152.62 37.18 o 1 5 0 14403.37 14383.10 855.81 o 3 5 0 24164.27 20851.96 1013.10 o 5 5 0 8227.15 8178.88 259.45 o 7 5 0 9975.02 10366.30 146.22 o 9 5 0 3189.99 3325.79 56.57 o 11 5 0 3175.04 3193.45 60.23 o 0 6 0 4202.62 4217.69 42.04 o 2 6 0 12906.57 13135.79 657.86 o 4 6 0 752.05 678.56 28.00 o 6 6 0 27.98 8.15 8.90 o 8 6 0 11.20 6.51 18.00 o 10 6 0 58.85 17.56 17.14 o 1 7 0 12208.26 10858.63 344.92 o 3 7 0 25386.96 26179.34 1215.78 o 5 7 0 4574.27 4423.11 167.00 o 7 7 0 4934.70 5173.48 200.00 o 9 7 0 3655.89 4021.25 62.20 o 0 8 0 768.33 624.09 120.95 o 2 8 0 1479.41 1586.82 52.95 o 4 8 0 107.12 120.56 14.70 o 6 8 0 36.16 33.13 11.55 o 8 8 0 720.40 714.55 56.84 o 10 8 0 488.42 387.55 36.33 o 1 9 0 888.11 907.37 81.25 o 3 9 0 6189.98 6112.53 201.07 o 5 9 0 59.24 80.08 13.54 o 7 9 0 260.22 301.54 22.33 o 9 9 0 2.43 14.00 16.42 o 0 10 0 5237.44 4709.35 321.10 o 2 10 0 1327.09 1336.54 30.90 o 4 10 0 5815.38 5693.36 203.35 o 6 10 0 506.55 484.32 24.32 o 8 10 0 3043.96 3297.91 62.19 o 1 11 0 8.31 22.61 13.20 o 3 11 0 2.63 14.37 11.55 o 5 11 0 72.18 76.57 18.55 o 7 11 0 46.24 57.95 15.48 o 0 12 0 1929.33 2149.20 165.76 o 2 12 0 2211.47 2219.38 72.04 o 4 12 0 3662.50 3878.21 125.91 o 6 12 0 1101.72 1192.54 45.13 o 1 13 0 16.00 23.89 15.85 o 3 13 0 80.60 47.44 18.58 o 5 13 0 46.91 35.68 18.70 o 0 14 0 1038.28 1068.04 45.65 o 2 14 0 301.44 282.79 24.90 o 4 14 0 174.14 134.85 38.16 o -13 1 1 157.00 125.45 33.97 o -11 1 1 395.57 289.79 19.60 o -9 1 1 1826.15 1943.21 40.13 o -7 1 1 358.92 425.07 20.68 o -5 1 1 3080.78 3195.37 47.14 o -3 1 1 2243.32 2305.46 39.98 o 3 1 1 272.93 279.32 8.10 o 5 1 1 5306.88 5738.38 107.51 o 7 1 1 1931.06 1915.31 53.52 o 9 1 1 5216.05 4749.85 64.52 o 11 1 1 373.26 306.74 21.74 o -12 2 1 35.32 41.18 23.55 o -10 2 1 2867.53 2808.65 51.56 o -8 2 1 546.82 567.46 20.02 o -6 2 1 11527.75 11880.75 239.46 o -4 2 1 123.48 142.77 33.36 o -2 2 1 1209.77 1082.15 14.02 o 0 2 1 13416.75 12178.89 388.61 o 2 2 1 5360.79 4957.89 120.21 o 4 2 1 17366.30 18433.62 486.93 o 6 2 1 145.54 95.74 8.83 o 8 2 1 3620.07 3662.68 116.78 o 10 2 1 3025.79 2757.01 104.11 o 12 2 1 1081.51 942.87 43.89 o -11 3 1 2464.36 2343.43 61.52 o -9 3 1 1659.75 1768.52 100.78 o -7 3 1 4049.39 3647.95 83.01 o -5 3 1 5191.86 5185.50 76.01 o -3 3 1 16597.96 16856.38 230.74 o -1 3 1 25381.61 25516.20 503.45 o 1 3 1 40336.04 38779.46 1776.14 o 3 3 1 79.35 86.68 7.60 o 5 3 1 3130.56 2823.04 77.88 o 7 3 1 839.75 928.34 21.20 o 9 3 1 2726.21 2750.46 109.96 o 11 3 1 442.30 432.85 30.92 o -12 4 1 251.91 175.97 24.98 o -10 4 1 1114.27 1043.20 39.22 o -8 4 1 612.65 568.75 26.18 o -6 4 1 7623.96 7563.39 166.42 o -4 4 1 287.81 457.35 24.70 o -2 4 1 5078.62 5282.29 89.88 o 0 4 1 1307.42 1627.73 55.26 o 2 4 1 4371.72 5056.53 237.83 o 4 4 1 5335.35 4987.90 150.10 o 6 4 1 55.93 58.70 8.48 o 8 4 1 167.03 154.02 23.63 o 10 4 1 327.06 376.11 29.88 o -11 5 1 1126.48 1097.35 44.34 o -9 5 1 858.83 756.01 49.59 o -7 5 1 101.75 124.66 15.40 o -5 5 1 438.15 312.01 15.77 o -3 5 1 8154.51 8732.23 217.32 o -1 5 1 161.50 223.20 13.56 o 1 5 1 5953.73 6065.41 61.12 o 3 5 1 355.01 220.93 15.46 o 5 5 1 2.97 17.25 5.81 o 7 5 1 1807.06 1993.83 40.68 o 9 5 1 16.53 16.11 15.08 o 11 5 1 6.44 19.71 16.67 o -10 6 1 39.05 39.05 23.22 o -8 6 1 57.18 48.41 16.17 o -6 6 1 890.40 838.14 41.70 o -4 6 1 959.16 902.22 22.80 o -2 6 1 57.97 86.06 10.06 o 0 6 1 104.91 64.23 18.87 o 2 6 1 8683.92 8111.36 405.95 o 4 6 1 26.45 66.27 13.23 o 6 6 1 64.37 91.61 14.50 o 8 6 1 84.70 51.78 14.87 o 10 6 1 123.15 84.04 26.78 o -11 7 1 55.18 22.64 16.75 o -9 7 1 204.16 194.37 29.16 o -7 7 1 1265.22 1374.32 44.44 o -5 7 1 1911.58 1847.69 54.98 o -3 7 1 1822.45 1977.10 60.37 o -1 7 1 3446.61 3415.65 125.91 o 1 7 1 7263.39 7350.44 377.36 o 3 7 1 167.72 335.93 94.68 o 5 7 1 4833.54 4932.53 218.01 o 7 7 1 309.50 282.07 19.46 o 9 7 1 718.66 631.98 35.03 o -10 8 1 2188.15 2235.25 54.02 o -8 8 1 225.39 183.02 18.46 o -6 8 1 2480.50 2516.54 51.71 o -4 8 1 2315.63 2512.77 121.17 o -2 8 1 7353.24 7730.42 211.09 o 0 8 1 10519.32 9888.92 316.41 o 2 8 1 3643.10 3943.19 210.73 o 4 8 1 6862.03 6860.34 318.16 o 6 8 1 1320.91 1415.80 58.32 o 8 8 1 2612.70 2722.88 80.78 o 10 8 1 343.09 360.95 34.04 o -9 9 1 966.00 1058.28 54.52 o -7 9 1 541.35 489.85 24.86 o -5 9 1 747.66 686.92 42.75 o -3 9 1 4642.06 4949.02 161.99 o -1 9 1 2273.67 2309.31 83.99 o 1 9 1 5399.97 5328.73 235.81 o 3 9 1 402.71 375.15 17.72 o 5 9 1 2862.14 3030.77 103.39 o 7 9 1 1087.58 1078.92 32.97 o 9 9 1 795.43 946.93 42.26 o -8 10 1 280.32 293.76 22.97 o -6 10 1 255.65 255.82 20.46 o -4 10 1 5.35 52.92 16.70 o -2 10 1 592.67 643.25 23.66 o 0 10 1 7.78 21.84 11.57 o 2 10 1 17.53 41.72 14.47 o 4 10 1 819.71 773.56 47.04 o 6 10 1 364.41 354.66 26.37 o 8 10 1 281.02 334.44 32.95 o -7 11 1 203.11 237.38 22.86 o -5 11 1 8.46 33.09 18.65 o -3 11 1 363.23 311.00 25.94 o -1 11 1 1659.79 1578.51 46.54 o 1 11 1 2.93 17.65 10.71 o 3 11 1 7.49 44.25 13.88 o 5 11 1 363.78 319.83 29.48 o 7 11 1 275.91 225.95 27.74 o -8 12 1 1.61 8.28 22.93 o -6 12 1 57.44 72.85 24.39 o -4 12 1 623.57 606.10 38.11 o -2 12 1 293.09 304.27 25.20 o 0 12 1 413.67 446.99 35.22 o 2 12 1 826.38 805.88 26.82 o 4 12 1 112.44 81.97 16.40 o 6 12 1 145.48 173.98 28.01 o -5 13 1 43.37 55.04 17.63 o -3 13 1 204.37 175.18 20.04 o -1 13 1 188.35 172.92 19.81 o 1 13 1 161.78 187.38 21.64 o 3 13 1 22.37 46.80 13.92 o 5 13 1 1515.52 1519.68 52.37 o -4 14 1 901.10 789.51 63.37 o -2 14 1 882.69 714.72 41.04 o 0 14 1 344.99 278.78 25.81 o 2 14 1 1087.15 1082.39 34.35 o -12 0 2 845.57 804.06 51.93 o -10 0 2 406.58 311.07 22.06 o -8 0 2 2602.63 2456.86 89.98 o -6 0 2 30.02 8.20 5.24 o -4 0 2 32.95 20.53 7.74 o -2 0 2 27814.71 29050.16 100.29 o 2 0 2 41.98 93.20 12.63 o 4 0 2 13499.25 14816.68 427.14 o 6 0 2 200.30 199.38 27.87 o 8 0 2 28.42 23.52 13.84 o 10 0 2 5.21 20.36 14.44 o 12 0 2 260.45 180.78 34.21 o -13 1 2 2369.57 2201.29 72.05 o -11 1 2 1554.24 1521.30 51.12 o -9 1 2 2694.60 2940.50 32.16 o -7 1 2 859.59 926.34 17.11 o -5 1 2 29207.36 30273.43 213.13 o -3 1 2 3169.00 3253.81 33.79 o 1 1 2 52537.39 50877.10 172.16 o 3 1 2 35191.55 34863.70 1547.88 o 5 1 2 30585.81 31705.93 618.44 o 7 1 2 14778.13 15184.75 391.74 o 9 1 2 4796.49 4733.05 91.81 o 11 1 2 2960.88 2937.71 65.64 o -12 2 2 514.64 437.58 31.47 o -10 2 2 48.21 52.20 13.50 o -8 2 2 11.86 14.16 8.60 o -6 2 2 6.31 22.58 5.95 o -4 2 2 1580.79 1521.36 32.17 o -2 2 2 12.37 32.70 10.63 o 0 2 2 8768.18 8322.26 38.58 o 2 2 2 450.07 466.53 23.16 o 4 2 2 1538.32 1669.47 23.96 o 6 2 2 3644.36 3717.25 113.05 o 8 2 2 1397.06 1134.76 26.90 o 10 2 2 4.79 17.52 13.58 o 12 2 2 616.93 622.58 38.15 o -11 3 2 593.39 585.74 34.80 o -9 3 2 974.45 996.34 64.56 o -7 3 2 5896.04 5855.72 89.16 o -5 3 2 1550.84 1219.17 15.17 o -3 3 2 6454.06 7023.76 85.16 o -1 3 2 499.98 581.42 17.89 o 1 3 2 38176.55 37869.34 1565.26 o 3 3 2 4598.72 3975.18 150.69 o 5 3 2 5305.90 5317.48 79.37 o 7 3 2 6718.26 6106.34 182.35 o 9 3 2 2522.96 2497.99 76.25 o 11 3 2 1655.86 1727.13 51.33 o -12 4 2 1778.04 1761.80 51.13 o -10 4 2 2354.54 2498.16 48.54 o -8 4 2 1821.33 1817.22 38.68 o -6 4 2 6860.05 7352.80 95.67 o -4 4 2 10469.35 10060.49 119.41 o -2 4 2 8800.71 8724.36 157.29 o 0 4 2 7221.94 6886.95 184.07 o 2 4 2 19140.02 19280.60 583.83 o 4 4 2 10516.10 10031.05 269.33 o 6 4 2 7990.84 7561.67 201.47 o 8 4 2 1436.77 1696.04 40.30 o 10 4 2 3375.95 3349.72 142.54 o -11 5 2 12.93 20.24 20.68 o -9 5 2 327.52 323.70 25.27 o -7 5 2 13.16 17.37 8.71 o -5 5 2 3472.14 3426.25 75.00 o -3 5 2 1030.22 1017.86 34.25 o -1 5 2 0.37 40.53 15.97 o 1 5 2 542.78 912.28 168.15 o 3 5 2 712.17 653.57 40.72 o 5 5 2 37.71 16.83 6.62 o 7 5 2 1177.80 1220.45 37.64 o 9 5 2 12.05 29.22 18.44 o 11 5 2 2.93 2.91 13.05 o -10 6 2 6098.55 6460.47 77.85 o -8 6 2 5608.25 6233.04 82.32 o -6 6 2 13543.90 13378.80 406.76 o -4 6 2 12486.10 12522.11 261.45 o -2 6 2 32550.79 32968.34 802.70 o 0 6 2 18385.46 17372.00 471.44 o 2 6 2 28273.43 26604.81 1592.93 o 4 6 2 23604.97 22574.70 1097.30 o 6 6 2 13492.75 13821.76 490.92 o 8 6 2 9854.76 10561.93 84.72 o 10 6 2 7194.57 7808.96 92.03 o -11 7 2 107.11 52.07 16.52 o -9 7 2 22.08 3.20 18.67 o -7 7 2 111.82 118.84 14.29 o -5 7 2 196.17 197.59 14.01 o -3 7 2 634.00 558.25 21.12 o -1 7 2 522.57 409.44 14.82 o 1 7 2 85.54 129.75 18.63 o 3 7 2 834.31 821.84 57.82 o 5 7 2 3.54 12.94 9.42 o 7 7 2 496.06 483.59 29.11 o 9 7 2 1.25 0.79 18.74 o -10 8 2 769.20 799.26 41.43 o -8 8 2 1046.96 935.25 29.72 o -6 8 2 1118.85 1018.70 48.99 o -4 8 2 1177.25 1080.54 52.81 o -2 8 2 10555.78 10094.64 387.32 o 0 8 2 5909.46 5377.00 174.35 o 2 8 2 7620.77 7416.25 401.75 o 4 8 2 7521.93 7290.13 367.21 o 6 8 2 2676.39 2684.29 137.58 o 8 8 2 4177.10 4920.63 72.14 o 10 8 2 908.54 879.09 41.26 o -9 9 2 3145.66 3049.21 60.92 o -7 9 2 1166.72 1091.10 31.81 o -5 9 2 5673.72 5865.01 225.08 o -3 9 2 2419.13 2486.07 64.67 o -1 9 2 9786.15 9447.56 232.05 o 1 9 2 223.75 325.01 23.78 o 3 9 2 6740.49 6958.58 194.44 o 5 9 2 4212.75 4069.35 152.93 o 7 9 2 1538.85 1619.56 46.23 o 9 9 2 3301.86 3545.08 101.61 o -8 10 2 4.93 27.61 13.00 o -6 10 2 164.41 101.82 16.67 o -4 10 2 3.36 40.21 23.21 o -2 10 2 132.47 128.97 14.78 o 0 10 2 60.96 54.79 13.44 o 2 10 2 364.18 304.06 36.03 o 4 10 2 843.60 687.01 37.78 o 6 10 2 8.95 18.62 14.17 o 8 10 2 0.74 41.52 26.76 o -7 11 2 2229.36 2386.86 115.10 o -5 11 2 3486.62 3301.23 179.23 o -3 11 2 2369.82 2432.39 38.89 o -1 11 2 7094.64 7643.30 267.25 o 1 11 2 3170.17 3071.14 125.87 o 3 11 2 3622.53 3732.53 254.39 o 5 11 2 2824.40 2959.47 239.75 o 7 11 2 1442.94 1474.05 117.50 o -6 12 2 41.67 23.79 19.92 o -4 12 2 71.77 42.06 13.22 o -2 12 2 7.39 15.31 10.81 o 0 12 2 64.15 50.24 14.99 o 2 12 2 211.60 207.60 20.57 o 4 12 2 913.72 827.23 40.32 o 6 12 2 91.30 36.88 19.53 o -5 13 2 490.09 531.96 25.66 o -3 13 2 1372.11 1230.47 44.67 o -1 13 2 1292.63 1404.24 73.58 o 1 13 2 2125.63 2180.91 40.97 o 3 13 2 895.56 1117.80 34.27 o 5 13 2 1160.94 1140.64 49.29 o -4 14 2 135.65 106.66 38.23 o -2 14 2 32.28 41.07 15.79 o 0 14 2 564.02 550.00 27.55 o 2 14 2 175.54 172.77 21.21 o -13 1 3 279.27 195.84 32.06 o -11 1 3 1078.73 1030.44 29.10 o -9 1 3 1534.26 1512.83 30.82 o -7 1 3 984.15 934.94 15.80 o -5 1 3 7428.77 7126.16 66.05 o -3 1 3 3611.61 3908.37 32.27 o -1 1 3 16019.68 17271.45 49.85 o 1 1 3 8739.47 8040.39 179.65 o 3 1 3 4688.90 4713.15 87.89 o 5 1 3 2602.34 2685.12 83.23 o 7 1 3 2479.58 2339.88 75.91 o 9 1 3 128.44 104.79 13.67 o 11 1 3 491.41 454.74 26.10 o -12 2 3 1147.08 941.66 78.65 o -10 2 3 6634.96 6760.60 113.39 o -8 2 3 1396.65 1295.41 35.11 o -6 2 3 6553.40 6886.09 98.94 o -4 2 3 11282.82 10452.02 93.75 o -2 2 3 6207.38 6620.74 58.29 o 0 2 3 3099.07 3054.77 56.28 o 2 2 3 4229.57 4038.60 107.30 o 4 2 3 9614.60 8852.37 148.18 o 6 2 3 133.44 147.94 13.21 o 8 2 3 3044.08 3100.66 81.08 o 10 2 3 92.54 66.94 14.47 o 12 2 3 574.60 556.07 51.68 o -11 3 3 1162.68 1128.30 39.49 o -9 3 3 5568.08 5332.16 62.19 o -7 3 3 6999.90 6739.80 109.50 o -5 3 3 7593.75 8502.37 75.40 o -3 3 3 10854.38 10474.60 109.00 o -1 3 3 25260.39 25402.14 866.65 o 1 3 3 11324.77 11460.34 279.41 o 3 3 3 2180.87 2151.78 107.55 o 5 3 3 3976.13 3645.58 87.11 o 7 3 3 2003.61 2112.25 65.03 o 9 3 3 758.55 774.54 25.98 o 11 3 3 779.77 641.36 58.84 o -12 4 3 667.43 583.76 35.87 o -10 4 3 1682.69 1628.80 43.86 o -8 4 3 925.85 1129.09 25.15 o -6 4 3 2053.06 2006.77 33.83 o -4 4 3 1921.24 1869.81 26.71 o -2 4 3 455.93 554.00 13.92 o 0 4 3 6676.92 6386.84 167.59 o 2 4 3 355.15 233.59 15.09 o 4 4 3 1473.82 1571.50 59.28 o 6 4 3 346.15 328.58 15.96 o 8 4 3 683.08 612.19 21.23 o 10 4 3 121.39 138.95 23.91 o -11 5 3 137.82 176.26 32.25 o -9 5 3 118.41 177.20 25.58 o -7 5 3 483.18 460.53 27.62 o -5 5 3 1373.98 1391.57 22.54 o -3 5 3 645.52 790.23 23.75 o -1 5 3 2824.64 2711.38 50.72 o 1 5 3 5009.49 5268.77 193.19 o 3 5 3 1236.69 985.83 42.20 o 5 5 3 651.06 688.97 24.13 o 7 5 3 299.11 200.38 19.57 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