#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:42:55 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181280 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/58/2235861.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_2235861_Fobs loop_ _publ_author_name 'Rafizadeh, Masoud' 'Saadati Moshtaghin, Hamid Reza' 'Amani, Vahid' _publ_section_title ; Tris(ethylenediamine-\k^2^N,N')nickel(II) bis(dimethyl phosphate) ; _journal_coeditor_code HY2566 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1032 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.156 _cell_angle_gamma 90.000 _cell_length_a 9.2553 _cell_length_b 12.4913 _cell_length_c 18.1900 _exptl_crystal_F_000 1620.00 _reflns_d_resolution_high 0.7296 _cod_data_source_file hy2566Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KHC116/90.2.6/RAFIZADEH/MOALEM' _shelx_refln_list_code 4 _shelx_f_calc_maximum 183.42 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 16053.96 14950.60 69.88 o 6 0 0 5091.48 4436.82 34.51 o 8 0 0 5233.53 5411.75 39.64 o 10 0 0 4887.13 4756.56 38.98 o 12 0 0 2172.56 2124.21 35.98 o 1 1 0 351.15 387.95 28.90 o 2 1 0 1103.06 1008.17 22.69 o 3 1 0 13.39 41.32 9.88 o 4 1 0 1829.86 1833.25 30.05 o 5 1 0 3.86 43.52 13.39 o 6 1 0 40.60 64.08 13.19 o 7 1 0 3042.64 2922.47 26.86 o 8 1 0 2200.12 2216.01 21.25 o 9 1 0 1387.01 1411.22 19.27 o 10 1 0 171.50 178.60 23.52 o 11 1 0 1045.87 1081.80 20.84 o 12 1 0 371.56 361.42 20.47 o 1 2 0 32226.86 29659.98 910.14 o 3 2 0 2254.11 2072.83 22.65 o 4 2 0 5634.98 5355.10 174.94 o 5 2 0 5116.57 4713.73 26.47 o 6 2 0 3174.38 3061.00 32.20 o 7 2 0 4661.18 4695.63 88.78 o 8 2 0 887.72 895.59 18.48 o 9 2 0 1050.71 1050.40 44.95 o 10 2 0 1790.74 1863.04 21.28 o 11 2 0 58.60 67.97 18.38 o 12 2 0 1524.88 1522.55 23.75 o 1 3 0 769.15 681.79 18.74 o 2 3 0 8544.97 9195.15 193.21 o 3 3 0 0.03 13.28 13.22 o 4 3 0 2935.22 2941.78 23.96 o 5 3 0 24.42 50.22 14.96 o 6 3 0 2669.38 2526.56 55.23 o 7 3 0 222.51 207.22 21.73 o 8 3 0 68.57 65.37 14.65 o 9 3 0 398.27 420.98 31.14 o 10 3 0 1126.04 1090.20 67.87 o 11 3 0 52.51 51.18 18.20 o 12 3 0 366.34 361.75 20.95 o 0 4 0 4582.57 4449.38 37.25 o 1 4 0 7884.39 7167.74 32.90 o 2 4 0 4394.68 4356.16 41.45 o 3 4 0 7838.44 7720.79 226.86 o 4 4 0 1702.22 1762.13 25.53 o 5 4 0 13185.47 13099.21 333.21 o 6 4 0 1185.20 1196.25 30.63 o 7 4 0 869.06 928.32 17.33 o 8 4 0 116.74 89.16 21.53 o 9 4 0 869.48 916.01 18.29 o 10 4 0 107.69 106.50 21.48 o 11 4 0 368.61 393.09 32.12 o 12 4 0 42.11 36.95 20.47 o 1 5 0 680.71 663.67 18.01 o 2 5 0 2966.77 2968.41 80.69 o 3 5 0 343.00 333.32 33.57 o 4 5 0 504.52 572.77 15.00 o 5 5 0 680.43 692.58 15.91 o 6 5 0 36.23 35.22 11.62 o 7 5 0 19.56 36.66 14.13 o 8 5 0 2.71 15.01 15.11 o 9 5 0 532.60 463.37 24.70 o 10 5 0 91.24 122.67 17.35 o 11 5 0 404.34 408.80 31.46 o 12 5 0 48.34 36.40 21.59 o 0 6 0 3319.45 2888.76 26.65 o 1 6 0 4080.02 3830.11 29.98 o 2 6 0 3185.12 3064.16 40.47 o 3 6 0 1446.01 1392.68 69.81 o 4 6 0 5947.75 6023.14 280.11 o 5 6 0 36.65 41.16 11.21 o 6 6 0 375.18 418.68 40.13 o 7 6 0 1.99 22.37 14.30 o 8 6 0 504.87 510.43 16.78 o 9 6 0 435.35 415.19 14.54 o 10 6 0 176.06 170.19 18.20 o 11 6 0 978.59 1043.60 64.32 o 1 7 0 0.21 8.00 10.87 o 2 7 0 538.42 598.59 21.07 o 3 7 0 20.35 44.85 10.76 o 4 7 0 1767.63 1622.91 15.95 o 5 7 0 32.16 37.01 12.10 o 6 7 0 465.90 469.07 25.74 o 7 7 0 1296.81 1264.12 16.06 o 8 7 0 216.73 233.18 13.56 o 9 7 0 55.67 61.96 13.78 o 10 7 0 355.90 386.67 26.46 o 11 7 0 279.04 296.59 23.05 o 0 8 0 664.60 689.12 21.76 o 1 8 0 21153.29 19749.77 595.83 o 2 8 0 1324.12 1353.12 23.62 o 3 8 0 9844.95 9464.41 42.28 o 4 8 0 739.16 684.22 13.07 o 5 8 0 7237.28 7341.94 152.56 o 6 8 0 575.25 523.39 17.76 o 7 8 0 1461.74 1469.33 95.21 o 8 8 0 579.25 558.59 39.15 o 9 8 0 3150.20 3189.20 41.43 o 10 8 0 33.62 58.78 17.95 o 11 8 0 486.48 492.80 30.89 o 1 9 0 808.81 731.42 13.36 o 2 9 0 80.42 63.13 13.52 o 3 9 0 346.90 333.08 15.37 o 4 9 0 5.77 26.46 14.52 o 5 9 0 366.51 369.42 15.04 o 6 9 0 795.25 822.99 22.56 o 7 9 0 193.26 230.17 23.00 o 8 9 0 520.68 513.50 22.77 o 9 9 0 871.90 930.57 21.09 o 10 9 0 116.32 129.15 19.55 o 0 10 0 17177.77 16042.90 48.41 o 1 10 0 2524.02 2283.01 15.56 o 2 10 0 8668.40 8099.54 36.83 o 3 10 0 5844.77 5489.02 154.71 o 4 10 0 3443.35 3416.29 30.24 o 5 10 0 1237.63 1454.18 24.92 o 6 10 0 1723.72 1596.03 43.06 o 7 10 0 1417.27 1403.96 51.63 o 8 10 0 2091.03 2063.10 37.37 o 9 10 0 515.07 553.84 26.16 o 10 10 0 926.72 830.65 26.49 o 1 11 0 62.86 56.40 11.56 o 2 11 0 148.24 181.82 14.39 o 3 11 0 434.19 386.68 19.75 o 4 11 0 192.73 203.34 18.99 o 5 11 0 517.01 534.42 17.55 o 6 11 0 399.18 401.19 17.58 o 7 11 0 1423.57 1450.79 22.18 o 8 11 0 268.83 319.21 26.52 o 9 11 0 851.19 852.00 29.72 o 0 12 0 896.39 884.59 22.97 o 1 12 0 977.75 947.63 16.31 o 2 12 0 3539.53 3647.05 123.31 o 3 12 0 641.33 639.02 59.49 o 4 12 0 5203.81 4853.31 61.48 o 5 12 0 71.92 118.38 41.01 o 6 12 0 2624.05 2724.86 31.28 o 7 12 0 1256.02 1400.19 29.85 o 8 12 0 918.81 924.62 28.41 o 9 12 0 41.28 8.87 29.10 o 1 13 0 5.63 -5.86 12.92 o 2 13 0 0.50 15.46 24.76 o 3 13 0 2.00 21.35 12.79 o 4 13 0 40.88 26.71 36.99 o 5 13 0 5.48 55.75 38.07 o 6 13 0 149.97 153.37 15.09 o 7 13 0 227.37 265.96 19.23 o 8 13 0 132.97 167.61 31.59 o 0 14 0 74.62 47.43 22.28 o 1 14 0 539.76 575.53 19.26 o 2 14 0 1.59 19.48 30.60 o 3 14 0 1887.33 2011.72 72.39 o 4 14 0 240.49 285.98 17.36 o 5 14 0 1931.38 2008.56 25.51 o 6 14 0 286.87 300.46 16.07 o 7 14 0 775.42 747.53 90.66 o 1 15 0 67.81 43.66 13.90 o 2 15 0 141.38 176.80 14.81 o 3 15 0 106.74 117.10 15.09 o 4 15 0 18.96 32.81 14.98 o 5 15 0 8.62 31.69 19.28 o 6 15 0 136.69 137.03 16.80 o 0 16 0 253.19 220.01 27.63 o 1 16 0 7.67 31.54 19.80 o 2 16 0 430.40 492.98 19.51 o 3 16 0 95.11 160.28 46.62 o 4 16 0 613.18 669.14 20.94 o 1 17 0 102.65 120.34 20.23 o -11 0 1 1.01 32.26 24.79 o -9 0 1 223.58 212.50 22.57 o -7 0 1 144.09 67.72 19.87 o -5 0 1 1019.81 893.79 22.48 o -3 0 1 1746.36 1883.82 31.45 o 3 0 1 1222.60 1400.19 32.43 o 5 0 1 4762.29 5121.77 43.78 o 7 0 1 391.54 439.07 26.39 o 9 0 1 487.91 507.41 23.72 o 11 0 1 1372.57 1264.19 30.50 o -12 1 1 801.08 821.62 38.33 o -11 1 1 1251.79 1291.39 21.07 o -10 1 1 2748.99 2751.51 23.15 o -9 1 1 1329.92 1300.58 18.86 o -8 1 1 4543.96 4270.85 61.13 o -7 1 1 4687.51 4709.84 43.53 o -6 1 1 1769.68 1741.87 24.96 o -5 1 1 9.86 33.43 12.68 o -4 1 1 323.44 404.68 21.34 o -3 1 1 453.90 468.74 16.52 o -2 1 1 363.47 435.93 16.21 o -1 1 1 10504.49 10680.62 98.24 o 1 1 1 5759.59 5406.27 77.05 o 2 1 1 2159.94 2176.87 43.98 o 3 1 1 969.61 1071.36 28.84 o 4 1 1 483.15 547.60 23.75 o 5 1 1 965.75 992.37 17.83 o 6 1 1 2.97 25.14 13.12 o 7 1 1 347.59 374.51 13.26 o 8 1 1 1148.66 1202.09 18.69 o 9 1 1 0.16 27.17 15.38 o 10 1 1 250.58 260.53 17.14 o 11 1 1 801.61 802.23 20.61 o 12 1 1 639.13 650.66 21.72 o -12 2 1 370.21 342.71 20.81 o -11 2 1 258.71 252.51 18.73 o -10 2 1 480.36 513.41 13.50 o -9 2 1 433.55 435.74 14.47 o -8 2 1 555.13 565.05 21.95 o -7 2 1 1688.73 1671.91 18.83 o -6 2 1 0.33 16.12 18.89 o -5 2 1 77.78 72.76 9.62 o -4 2 1 78.22 147.58 12.46 o -3 2 1 19.99 41.44 13.66 o -2 2 1 10253.68 10809.30 524.59 o -1 2 1 4220.09 4345.38 34.11 o 0 2 1 1215.19 1097.37 22.66 o 1 2 1 5436.00 5129.77 83.17 o 2 2 1 5925.70 5676.65 54.94 o 3 2 1 140.46 145.43 14.75 o 4 2 1 5801.34 6073.76 47.76 o 5 2 1 3876.84 4095.95 38.33 o 6 2 1 717.02 705.01 22.80 o 7 2 1 505.02 578.97 16.19 o 8 2 1 127.49 172.51 15.40 o 9 2 1 652.32 695.39 17.50 o 10 2 1 1588.92 1548.55 21.27 o 11 2 1 606.51 607.37 22.12 o 12 2 1 344.58 335.36 21.00 o -12 3 1 15.51 12.74 19.76 o -11 3 1 3337.72 3375.59 58.88 o -10 3 1 146.54 153.78 18.43 o -9 3 1 2916.14 2994.96 79.19 o -8 3 1 2799.34 2741.08 50.43 o -7 3 1 8797.38 8590.26 45.02 o -6 3 1 1882.68 1962.97 19.23 o -5 3 1 15842.66 15716.13 42.20 o -4 3 1 534.39 562.85 15.07 o -3 3 1 8370.65 8548.11 35.56 o -2 3 1 1874.53 2183.47 47.43 o -1 3 1 6340.88 6240.24 49.05 o 0 3 1 22873.11 20686.21 141.86 o 1 3 1 353.02 420.54 25.12 o 2 3 1 14795.80 14241.30 292.61 o 3 3 1 6026.46 6087.11 169.64 o 4 3 1 3519.06 3432.66 196.22 o 5 3 1 1422.96 1452.54 24.71 o 6 3 1 15496.27 15713.17 633.77 o 7 3 1 520.29 487.90 17.39 o 8 3 1 1217.64 1270.62 18.63 o 9 3 1 4.31 21.69 15.67 o 10 3 1 52.99 73.68 16.74 o 11 3 1 48.25 51.51 18.46 o 12 3 1 0.13 -0.07 21.84 o -12 4 1 598.39 589.05 79.48 o -11 4 1 134.57 139.07 28.19 o -10 4 1 1027.92 1015.13 16.79 o -9 4 1 542.27 545.08 24.43 o -8 4 1 271.84 267.99 22.15 o -7 4 1 135.62 161.38 14.87 o -6 4 1 336.50 318.37 14.91 o -5 4 1 3174.26 3348.09 72.14 o -4 4 1 743.09 690.60 13.39 o -3 4 1 730.35 836.21 30.76 o -2 4 1 16.41 12.72 13.55 o -1 4 1 5165.55 5216.97 32.21 o 0 4 1 2311.51 2317.01 31.68 o 1 4 1 1027.77 1208.14 22.64 o 2 4 1 39.66 35.64 13.52 o 3 4 1 1888.19 2065.09 78.77 o 4 4 1 108.07 83.58 12.87 o 5 4 1 307.93 305.68 17.08 o 6 4 1 5324.87 5379.46 230.14 o 7 4 1 931.82 856.36 36.85 o 8 4 1 775.05 746.73 24.83 o 9 4 1 30.51 17.27 15.93 o 10 4 1 761.58 733.14 18.95 o 11 4 1 148.12 152.81 20.53 o 12 4 1 74.37 73.76 31.79 o -12 5 1 2378.47 2375.94 25.79 o -11 5 1 31.88 45.85 25.62 o -10 5 1 4511.79 4458.95 235.19 o -9 5 1 822.15 731.63 25.28 o -8 5 1 4521.18 4455.51 212.37 o -7 5 1 511.38 475.30 45.12 o -6 5 1 23124.44 23226.48 576.93 o -5 5 1 3285.13 3306.70 61.75 o -4 5 1 8904.79 8535.19 205.03 o -3 5 1 8723.89 8869.77 184.94 o -2 5 1 7521.28 6942.77 39.70 o -1 5 1 995.59 946.24 16.75 o 0 5 1 3871.64 3551.42 33.57 o 1 5 1 173.61 175.89 11.66 o 2 5 1 26857.91 24842.24 201.44 o 3 5 1 779.88 737.18 27.11 o 4 5 1 12429.27 12413.31 373.80 o 5 5 1 3545.69 3505.65 215.03 o 6 5 1 4231.96 4244.18 186.03 o 7 5 1 11.83 24.21 14.60 o 8 5 1 2676.83 2567.92 58.46 o 9 5 1 491.40 490.97 24.66 o 10 5 1 115.10 134.86 17.53 o 11 5 1 15.18 19.49 18.02 o 12 5 1 1.35 31.42 20.45 o -11 6 1 472.19 478.55 20.28 o -10 6 1 93.04 93.04 17.98 o -9 6 1 132.52 151.96 16.63 o -8 6 1 307.39 320.55 16.32 o -7 6 1 3018.23 3071.50 20.04 o -6 6 1 173.59 174.86 12.05 o -5 6 1 493.23 507.81 33.32 o -4 6 1 1498.05 1635.10 44.01 o -3 6 1 5148.60 5647.48 24.79 o -2 6 1 926.01 903.80 25.12 o -1 6 1 11.08 27.21 18.95 o 0 6 1 2333.61 2377.97 20.75 o 1 6 1 2389.98 2552.43 108.14 o 2 6 1 958.77 858.20 18.04 o 3 6 1 823.05 774.43 15.19 o 4 6 1 26.13 34.05 21.82 o 5 6 1 417.18 425.62 15.17 o 6 6 1 43.82 57.27 11.79 o 7 6 1 77.26 85.32 14.65 o 8 6 1 174.24 149.01 15.80 o 9 6 1 1111.27 1145.26 19.38 o 10 6 1 291.53 243.59 26.10 o 11 6 1 113.69 82.80 19.48 o -11 7 1 728.05 777.98 91.80 o -10 7 1 2119.45 2071.82 31.97 o -9 7 1 800.85 864.67 61.17 o -8 7 1 6314.71 6334.27 114.08 o -7 7 1 896.71 946.63 31.61 o -6 7 1 5298.26 5299.44 104.36 o -5 7 1 2163.19 2178.83 17.62 o -4 7 1 3219.43 3136.56 162.80 o -3 7 1 941.02 914.78 13.90 o -2 7 1 969.90 738.56 12.06 o -1 7 1 76.19 76.08 19.31 o 0 7 1 2414.43 2269.34 33.85 o 1 7 1 10035.38 9512.69 243.59 o 2 7 1 1003.79 922.30 22.35 o 3 7 1 309.24 302.77 19.90 o 4 7 1 6258.79 5954.55 99.89 o 5 7 1 10.92 30.50 11.60 o 6 7 1 1170.71 1203.12 37.61 o 7 7 1 202.46 209.77 26.65 o 8 7 1 9.54 52.14 19.17 o 9 7 1 25.55 47.78 17.29 o 10 7 1 141.97 167.94 25.80 o 11 7 1 9.72 14.93 19.83 o -11 8 1 79.61 109.12 28.77 o -10 8 1 21.91 43.12 21.34 o -9 8 1 368.60 346.26 18.34 o -8 8 1 2.79 7.96 16.22 o -7 8 1 2235.01 2190.80 61.71 o -6 8 1 28.63 33.06 14.11 o -5 8 1 712.04 715.45 60.48 o -4 8 1 423.99 428.39 12.92 o -3 8 1 349.56 327.96 38.69 o -2 8 1 34.25 36.31 18.82 o -1 8 1 10.85 34.77 10.95 o 0 8 1 2123.12 2151.29 73.06 o 1 8 1 82.46 92.57 13.45 o 2 8 1 2980.29 2750.73 35.72 o 3 8 1 402.98 435.02 19.93 o 4 8 1 1559.94 1539.20 25.09 o 5 8 1 272.39 265.50 16.74 o 6 8 1 35.48 40.00 11.87 o 7 8 1 352.02 398.84 45.17 o 8 8 1 1016.32 996.24 74.49 o 9 8 1 4.77 14.33 14.16 o 10 8 1 140.77 149.00 24.34 o 11 8 1 127.34 150.91 29.26 o -10 9 1 1.97 26.06 19.15 o -9 9 1 1080.33 1104.68 89.57 o -8 9 1 534.78 526.96 19.30 o -7 9 1 1888.12 1966.65 19.90 o -6 9 1 0.82 1.07 14.70 o -5 9 1 984.87 945.37 34.96 o -4 9 1 28.27 46.66 11.15 o -3 9 1 3344.20 3196.94 28.38 o -2 9 1 0.56 -13.57 19.21 o -1 9 1 9221.75 8626.95 101.23 o 0 9 1 312.39 287.57 14.63 o 1 9 1 2683.23 2445.82 16.42 o 2 9 1 325.82 335.01 17.01 o 3 9 1 437.57 461.56 15.05 o 4 9 1 7.48 31.45 20.55 o 5 9 1 19.42 40.97 20.23 o 6 9 1 111.11 97.68 14.78 o 7 9 1 3.44 47.48 12.68 o 8 9 1 103.49 96.74 13.86 o 9 9 1 11.36 14.38 14.31 o 10 9 1 103.54 129.59 15.95 o -10 10 1 436.09 485.67 89.39 o -9 10 1 28.96 51.49 18.50 o -8 10 1 6.88 17.82 20.85 o -7 10 1 0.40 21.37 13.72 o -6 10 1 51.04 88.07 15.34 o -5 10 1 68.42 88.06 12.01 o -4 10 1 1330.30 1325.09 24.37 o -3 10 1 431.40 446.41 21.01 o -2 10 1 1841.84 1766.66 102.34 o -1 10 1 68.86 81.88 9.91 o 0 10 1 806.76 854.59 47.78 o 1 10 1 1107.04 1064.16 14.15 o 2 10 1 1176.56 1185.15 46.39 o 3 10 1 711.97 658.31 13.32 o 4 10 1 834.74 781.91 12.45 o 5 10 1 1021.38 1064.41 24.70 o 6 10 1 1480.64 1572.34 26.65 o 7 10 1 645.54 622.67 19.12 o 8 10 1 374.40 396.43 19.02 o 9 10 1 155.63 157.57 26.69 o 10 10 1 475.13 497.00 30.21 o -9 11 1 77.51 88.57 19.42 o -8 11 1 1287.53 1349.68 54.43 o -7 11 1 125.19 166.57 17.24 o -6 11 1 1484.92 1486.35 26.52 o -5 11 1 644.59 568.22 17.22 o -4 11 1 1186.44 1266.93 19.90 o -3 11 1 10.31 26.34 34.82 o -2 11 1 2332.03 2217.81 39.59 o -1 11 1 1.23 9.12 11.42 o 0 11 1 105.74 79.45 11.60 o 1 11 1 988.48 892.46 12.55 o 2 11 1 91.79 94.10 21.09 o 3 11 1 242.35 293.64 15.51 o 4 11 1 51.74 80.66 14.88 o 5 11 1 1007.45 939.87 26.95 o 6 11 1 6.29 44.40 22.93 o 7 11 1 796.74 802.38 26.59 o 8 11 1 258.30 310.60 26.65 o 9 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