#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/57/2235785.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_2235785_Fobs loop_ _publ_author_name 'Abid, Sonia' 'Al-Deyab, Salem S.' 'Rzaigui, Mohamed' _publ_section_title ; Dilithium disodium nickel(II) cyclohexaphosphate dodecahydrate, Li~2~Na~2~NiP~6~O~18~·12H~2~O ; _journal_coeditor_code FF2073 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i62 _journal_page_last i63 _journal_volume 68 _journal_year 2012 _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 112.045 _cell_angle_gamma 90.000 _cell_length_a 17.7282 _cell_length_b 10.2131 _cell_length_c 14.8013 _exptl_crystal_F_000 1640.00 _reflns_d_resolution_high 0.5979 _[local]_cod_data_source_file ff2073Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cad4 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 363.72 _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 2669.47 3033.34 31.13 o 6 0 0 5065.60 5245.89 52.27 o 8 0 0 62266.45 60410.56 1109.47 o 10 0 0 3533.92 3209.12 57.45 o 12 0 0 26672.50 26064.37 181.84 o 14 0 0 1727.85 1729.63 79.52 o 16 0 0 8978.81 8530.36 183.34 o 18 0 0 4863.37 4668.70 87.29 o 20 0 0 499.35 619.36 50.17 o 22 0 0 569.64 517.79 57.38 o 24 0 0 1792.84 1570.92 104.23 o 26 0 0 50.65 -64.68 150.70 o 3 1 0 1832.62 1915.72 37.42 o 5 1 0 2524.39 3041.05 232.12 o 7 1 0 1859.57 1773.38 35.73 o 9 1 0 1525.05 1243.75 30.82 o 11 1 0 102.14 206.94 17.82 o 13 1 0 317.17 333.73 23.54 o 15 1 0 369.40 348.14 35.86 o 17 1 0 557.14 527.28 31.03 o 19 1 0 122.20 125.50 50.31 o 21 1 0 38.16 -40.18 45.12 o 23 1 0 2197.35 2090.03 55.85 o 25 1 0 1191.77 1206.06 52.07 o 27 1 0 121.38 225.70 45.05 o 0 2 0 193.95 52.06 18.51 o 2 2 0 130099.80 134151.77 3450.14 o 4 2 0 7998.07 8301.94 223.91 o 6 2 0 135.67 230.61 142.46 o 8 2 0 16303.14 15392.68 1041.14 o 10 2 0 21364.54 20864.03 1081.41 o 12 2 0 1307.23 1225.19 60.20 o 14 2 0 2260.74 2282.79 55.51 o 16 2 0 14288.28 13817.76 416.40 o 18 2 0 293.29 247.37 41.99 o 20 2 0 524.41 584.29 50.83 o 22 2 0 2466.44 2441.84 81.03 o 24 2 0 369.74 459.95 58.08 o 26 2 0 288.89 267.12 62.13 o 1 3 0 9332.33 11125.21 312.37 o 3 3 0 134.08 151.23 18.10 o 5 3 0 756.91 616.01 23.18 o 7 3 0 331.78 275.42 39.15 o 9 3 0 879.75 943.83 54.91 o 11 3 0 11452.36 11272.51 517.47 o 13 3 0 1079.55 1009.75 42.92 o 15 3 0 4577.59 4318.55 77.00 o 17 3 0 1204.11 1246.03 56.36 o 19 3 0 39.12 10.85 53.49 o 21 3 0 1483.00 1458.32 67.95 o 23 3 0 275.34 163.30 66.91 o 25 3 0 476.48 471.41 64.06 o 27 3 0 692.76 858.94 120.29 o 0 4 0 2215.81 1798.38 43.11 o 2 4 0 8293.85 8397.16 62.70 o 4 4 0 14135.66 15613.60 172.35 o 6 4 0 7985.53 8747.18 199.30 o 8 4 0 31099.79 31284.64 1775.91 o 10 4 0 14324.90 13705.21 545.03 o 12 4 0 7072.04 6420.55 161.88 o 14 4 0 3577.50 3350.03 307.39 o 16 4 0 814.63 755.56 47.67 o 18 4 0 5783.39 5742.15 106.97 o 20 4 0 1367.89 1312.63 69.25 o 22 4 0 848.03 867.63 62.76 o 24 4 0 480.60 600.64 180.18 o 26 4 0 361.37 302.32 65.53 o 1 5 0 1900.90 1647.33 46.98 o 3 5 0 1899.72 2404.90 40.62 o 5 5 0 648.81 655.22 27.61 o 7 5 0 3347.99 3441.82 65.38 o 9 5 0 4527.38 4403.33 172.25 o 11 5 0 715.92 760.22 38.39 o 13 5 0 0.86 92.62 34.27 o 15 5 0 2247.74 2298.84 107.68 o 17 5 0 1435.36 1375.58 71.18 o 19 5 0 535.71 533.90 55.24 o 21 5 0 38.90 45.15 66.29 o 23 5 0 779.32 844.36 64.91 o 25 5 0 575.37 591.48 80.64 o 0 6 0 3133.67 3184.13 70.57 o 2 6 0 22804.33 22187.83 218.42 o 4 6 0 6510.73 7040.72 72.84 o 6 6 0 51620.46 53097.91 978.91 o 8 6 0 7322.99 7607.92 342.17 o 10 6 0 140.86 212.35 32.63 o 12 6 0 3144.10 2999.73 136.05 o 14 6 0 12.77 47.60 127.31 o 16 6 0 2954.74 2829.86 93.65 o 18 6 0 3217.39 3031.61 81.82 o 20 6 0 1140.47 1196.62 98.43 o 22 6 0 620.11 561.38 63.70 o 24 6 0 31.90 -27.60 86.63 o 1 7 0 53.06 44.80 31.38 o 3 7 0 11482.14 11402.62 238.96 o 5 7 0 242.55 232.38 31.78 o 7 7 0 463.29 547.80 35.30 o 9 7 0 346.77 409.29 35.56 o 11 7 0 388.53 453.46 74.23 o 13 7 0 634.37 661.91 86.23 o 15 7 0 1238.45 1346.27 67.31 o 17 7 0 4.25 44.31 62.11 o 19 7 0 1892.50 1701.26 73.15 o 21 7 0 1261.17 1363.79 96.40 o 23 7 0 17.57 27.36 79.67 o 25 7 0 0.29 50.79 135.24 o 0 8 0 4860.77 4765.11 101.07 o 2 8 0 360.70 333.95 32.15 o 4 8 0 12886.80 12337.36 112.23 o 6 8 0 2284.23 2483.56 63.15 o 8 8 0 844.65 1212.83 45.57 o 10 8 0 6021.12 6049.44 218.01 o 12 8 0 650.50 728.53 193.10 o 14 8 0 2158.26 2133.48 132.70 o 16 8 0 4088.95 3924.91 91.24 o 18 8 0 4976.75 4688.60 375.11 o 20 8 0 1823.64 1825.28 129.14 o 22 8 0 155.55 34.53 82.83 o 24 8 0 810.06 807.07 73.83 o 1 9 0 3991.43 3652.34 69.09 o 3 9 0 4189.83 3624.63 148.76 o 5 9 0 1805.15 1821.13 52.70 o 7 9 0 813.47 772.30 41.70 o 9 9 0 1.74 24.51 39.48 o 11 9 0 793.13 974.90 51.17 o 13 9 0 3193.25 2981.51 86.74 o 15 9 0 35.08 65.83 120.29 o 17 9 0 45.18 -28.31 71.89 o 19 9 0 1534.81 1628.09 140.43 o 21 9 0 702.57 738.32 69.53 o 23 9 0 13.54 76.84 75.96 o 0 10 0 568.73 568.01 58.37 o 2 10 0 1176.13 1042.82 53.42 o 4 10 0 2878.28 2784.07 100.67 o 6 10 0 1736.45 1891.79 59.53 o 8 10 0 3013.78 3013.21 132.90 o 10 10 0 4.61 -47.07 58.91 o 12 10 0 714.03 802.65 52.63 o 14 10 0 79.70 100.63 48.78 o 16 10 0 2813.24 2787.73 194.42 o 18 10 0 1345.76 1415.36 75.21 o 20 10 0 1736.53 1762.61 84.69 o 22 10 0 29.68 55.20 76.50 o 1 11 0 2092.52 1938.47 96.19 o 3 11 0 939.19 901.38 78.70 o 5 11 0 495.10 438.89 46.94 o 7 11 0 1379.34 1430.11 59.46 o 9 11 0 875.41 887.23 59.89 o 11 11 0 30.27 36.39 88.36 o 13 11 0 304.13 523.99 129.24 o 15 11 0 1793.46 1944.40 76.47 o 17 11 0 2206.35 2544.95 89.14 o 19 11 0 415.64 444.60 96.90 o 21 11 0 1.54 -57.32 107.28 o 0 12 0 2987.84 3005.98 110.02 o 2 12 0 305.70 282.78 44.87 o 4 12 0 442.10 470.73 49.40 o 6 12 0 141.61 161.29 91.82 o 8 12 0 4239.90 4272.59 106.97 o 10 12 0 2517.19 2740.61 82.59 o 12 12 0 397.12 352.59 102.90 o 14 12 0 725.78 830.20 64.62 o 16 12 0 893.16 965.92 197.27 o 18 12 0 511.36 583.07 75.12 o 1 13 0 281.42 398.55 51.33 o 3 13 0 42.90 1.67 85.62 o 5 13 0 2891.94 2933.56 85.85 o 7 13 0 181.58 221.79 100.16 o 9 13 0 346.21 375.77 55.19 o 11 13 0 887.71 833.87 64.19 o 13 13 0 52.41 -19.93 84.76 o 15 13 0 482.68 480.99 65.00 o 17 13 0 98.35 66.13 60.86 o 0 14 0 5897.95 5740.66 160.66 o 2 14 0 1981.50 2074.18 77.85 o 4 14 0 5.49 -59.28 68.45 o 6 14 0 1.70 108.62 57.22 o 8 14 0 1834.55 1855.31 83.89 o 10 14 0 1428.18 1552.80 77.26 o 12 14 0 1143.49 1097.66 76.02 o 14 14 0 63.16 118.47 65.27 o 1 15 0 33.14 14.24 79.08 o 3 15 0 322.19 222.43 192.18 o 5 15 0 34.85 89.78 59.45 o 7 15 0 850.56 882.74 66.31 o 9 15 0 9.66 5.60 97.51 o 11 15 0 259.41 301.36 61.34 o 13 15 0 137.11 203.43 109.11 o 0 16 0 6529.27 6536.65 193.00 o 2 16 0 163.46 334.48 205.71 o 4 16 0 755.98 710.54 67.51 o 6 16 0 147.66 258.93 127.61 o 8 16 0 314.74 305.17 65.72 o 1 17 0 25.90 64.76 58.41 o -27 1 1 54.93 43.18 51.02 o -25 1 1 2.25 9.74 53.05 o -23 1 1 384.31 503.32 39.92 o -21 1 1 683.25 682.16 38.97 o -19 1 1 3718.73 3446.46 56.22 o -17 1 1 1862.03 1773.67 53.31 o -15 1 1 745.41 889.66 46.20 o -13 1 1 1283.78 1201.78 32.71 o -11 1 1 6009.72 6373.78 166.35 o -9 1 1 4918.18 5226.27 64.86 o -7 1 1 8478.76 9099.61 298.88 o -5 1 1 39124.15 41399.32 1085.41 o -3 1 1 736.89 871.01 12.71 o 1 1 1 23620.02 24419.91 89.16 o 3 1 1 42030.16 45292.17 336.07 o 5 1 1 75492.89 84586.45 258.05 o 7 1 1 60135.04 65896.87 971.49 o 9 1 1 4430.70 4937.11 138.34 o 11 1 1 93.38 120.54 39.33 o 13 1 1 12296.20 11664.07 149.15 o 15 1 1 11908.47 11529.94 142.98 o 17 1 1 3028.96 2871.72 50.51 o 19 1 1 29.92 40.02 36.14 o 21 1 1 55.43 10.54 43.13 o 23 1 1 1010.31 980.50 47.44 o 25 1 1 1523.74 1532.01 57.43 o -26 2 1 13.72 -65.10 82.26 o -24 2 1 625.50 660.43 64.69 o -22 2 1 2.73 -69.02 69.02 o -20 2 1 1448.82 1346.89 83.99 o -18 2 1 15.12 17.57 57.04 o -16 2 1 1160.89 1304.81 50.76 o -14 2 1 750.66 773.98 77.69 o -12 2 1 8923.75 8945.17 139.71 o -10 2 1 739.88 657.84 48.71 o -8 2 1 31154.51 31023.26 1553.83 o -6 2 1 11418.20 13483.52 900.41 o -4 2 1 10241.96 11960.62 527.43 o -2 2 1 142.57 122.36 21.86 o 0 2 1 2669.52 2862.15 82.97 o 2 2 1 439.89 495.31 17.46 o 6 2 1 160.98 191.57 19.48 o 8 2 1 8908.02 9285.11 471.91 o 10 2 1 2.41 47.95 27.84 o 12 2 1 6270.81 5731.62 76.71 o 14 2 1 7.00 24.62 76.67 o 16 2 1 3187.68 3054.86 95.48 o 18 2 1 33.79 22.39 47.07 o 20 2 1 865.23 791.52 69.25 o 22 2 1 23.29 94.56 54.88 o 24 2 1 773.83 710.56 68.67 o 26 2 1 38.11 13.73 82.76 o -27 3 1 2337.81 2336.16 98.42 o -25 3 1 554.88 671.17 64.84 o -23 3 1 10.27 77.22 56.64 o -21 3 1 5736.32 5655.08 125.88 o -19 3 1 1682.75 1572.72 71.28 o -17 3 1 1141.62 978.44 53.35 o -15 3 1 6212.75 5966.48 244.24 o -13 3 1 11169.42 10783.33 303.02 o -11 3 1 1549.29 1509.36 101.38 o -9 3 1 11862.96 12205.74 567.70 o -7 3 1 7991.42 7846.64 365.96 o -5 3 1 10760.04 11270.27 307.09 o -3 3 1 4123.76 4399.25 59.99 o -1 3 1 18151.39 18634.40 370.33 o 1 3 1 4701.99 4013.97 115.31 o 3 3 1 28.85 72.31 16.60 o 5 3 1 4245.10 3584.02 46.30 o 7 3 1 144.33 144.70 46.67 o 9 3 1 153.16 33.16 97.51 o 11 3 1 5521.90 5371.04 382.03 o 13 3 1 437.95 428.00 36.95 o 15 3 1 9598.06 9290.25 108.86 o 17 3 1 1012.38 954.77 51.55 o 19 3 1 32.85 -17.54 63.90 o 21 3 1 77.90 5.99 67.01 o 23 3 1 3934.31 4041.85 103.71 o 25 3 1 999.58 1179.88 77.18 o -26 4 1 31.20 -85.21 93.97 o -24 4 1 199.72 145.78 219.64 o -22 4 1 446.37 409.20 82.16 o -20 4 1 130.10 211.70 46.57 o -18 4 1 4206.32 4278.40 145.81 o -16 4 1 12.28 96.49 91.82 o -14 4 1 7856.76 7743.42 145.61 o -12 4 1 1125.08 1183.00 46.21 o -10 4 1 315.93 331.91 51.55 o -8 4 1 0.58 51.96 59.89 o -6 4 1 1371.59 1636.92 36.02 o -4 4 1 100.09 98.45 26.95 o -2 4 1 31875.93 33361.13 174.28 o 0 4 1 33608.20 31724.20 276.68 o 2 4 1 27.37 89.35 16.67 o 4 4 1 37.09 23.25 45.15 o 6 4 1 875.34 1164.24 33.58 o 8 4 1 4102.81 3752.05 169.91 o 10 4 1 9544.10 9476.48 595.46 o 12 4 1 111.96 -7.80 40.58 o 14 4 1 14417.18 13496.15 483.61 o 16 4 1 71.52 51.92 56.86 o 18 4 1 2584.34 2601.98 75.20 o 20 4 1 79.07 108.30 60.60 o 22 4 1 64.48 -25.89 75.26 o 24 4 1 1.93 42.71 85.82 o 26 4 1 264.29 277.72 138.19 o -25 5 1 1741.27 1806.72 87.46 o -23 5 1 2937.10 2936.49 93.83 o -21 5 1 306.63 413.79 50.69 o -19 5 1 1707.62 1749.57 160.56 o -17 5 1 823.60 778.24 53.39 o -15 5 1 1877.15 2075.51 127.00 o -13 5 1 3451.33 3232.25 110.94 o -11 5 1 36776.93 36189.19 889.73 o -9 5 1 73.33 121.55 59.89 o -7 5 1 8585.69 9153.02 132.19 o -5 5 1 5957.20 5496.57 60.83 o -3 5 1 39864.47 40822.63 336.68 o -1 5 1 29474.04 28958.30 250.14 o 1 5 1 2153.59 1707.54 91.21 o 3 5 1 2367.84 3291.79 120.39 o 5 5 1 105.29 120.26 40.57 o 7 5 1 16580.71 16105.44 240.08 o 9 5 1 14547.20 13735.48 636.95 o 11 5 1 7942.69 7458.16 454.43 o 13 5 1 5146.38 4799.53 176.22 o 15 5 1 3952.87 3911.98 215.67 o 17 5 1 1243.02 1255.83 57.09 o 19 5 1 12.81 -59.29 64.41 o 21 5 1 2782.55 2649.61 107.38 o 23 5 1 45.13 -12.32 82.26 o 25 5 1 338.92 447.88 142.87 o -26 6 1 68.69 82.21 84.93 o -24 6 1 134.80 31.18 79.42 o -22 6 1 18.12 161.73 68.74 o -20 6 1 193.86 158.70 89.48 o -18 6 1 0.07 -48.69 61.20 o -16 6 1 1143.41 1186.26 55.99 o -14 6 1 116.75 129.71 38.36 o -12 6 1 4872.48 4740.44 424.53 o -10 6 1 29.89 34.48 40.49 o -8 6 1 2172.99 2060.48 48.96 o -6 6 1 266.80 238.10 26.58 o -4 6 1 3658.28 3748.64 54.36 o -2 6 1 1594.14 1564.28 38.10 o 0 6 1 11.02 82.78 22.43 o 2 6 1 2920.59 2998.74 65.48 o 4 6 1 7060.71 7329.56 248.41 o 6 6 1 0.15 24.13 34.78 o 8 6 1 1133.69 1231.95 46.21 o 10 6 1 368.01 406.60 38.67 o 12 6 1 7642.63 7148.98 97.41 o 14 6 1 109.31 55.70 56.42 o 16 6 1 356.57 432.99 47.23 o 18 6 1 121.94 104.57 47.20 o 20 6 1 813.99 831.47 62.84 o 22 6 1 63.93 43.40 65.29 o 24 6 1 312.78 235.83 66.40 o -25 7 1 109.10 110.07 70.75 o -23 7 1 503.63 513.28 81.75 o -21 7 1 913.14 1055.78 96.70 o -19 7 1 1508.71 1419.74 69.67 o -17 7 1 957.01 968.53 90.60 o -15 7 1 160.48 98.43 54.20 o -13 7 1 6455.50 6330.63 311.25 o -11 7 1 1788.98 1846.94 55.36 o -9 7 1 5635.00 5135.71 77.36 o -7 7 1 150.59 176.15 27.41 o -5 7 1 887.35 1054.96 40.38 o -3 7 1 33736.83 32141.21 444.05 o -1 7 1 24371.26 23588.17 174.59 o 1 7 1 4672.23 4450.02 90.09 o 3 7 1 517.92 566.28 33.43 o 5 7 1 18455.03 17611.67 479.34 o 7 7 1 26357.22 25828.07 417.62 o 9 7 1 300.85 387.14 43.42 o 11 7 1 4109.83 3869.57 117.14 o 13 7 1 56.27 3.28 51.59 o 15 7 1 1417.89 1422.03 97.82 o 17 7 1 939.47 1030.37 59.66 o 19 7 1 3108.90 3307.31 117.85 o 21 7 1 20.63 73.96 114.09 o 23 7 1 670.47 746.82 67.97 o -24 8 1 45.73 79.64 67.98 o -22 8 1 194.79 105.33 99.35 o -20 8 1 49.18 -20.60 65.33 o -18 8 1 125.45 188.04 68.03 o -16 8 1 2.63 73.99 48.53 o -14 8 1 97.19 98.51 70.57 o -12 8 1 92.19 58.19 44.26 o -10 8 1 2.85 31.39 47.72 o -8 8 1 444.28 469.05 91.62 o -6 8 1 0.25 34.57 52.47 o -4 8 1 3753.45 3809.93 64.64 o -2 8 1 450.46 393.65 34.00 o 0 8 1 164.39 281.34 33.79 o 2 8 1 326.65 365.45 31.76 o 4 8 1 391.57 449.50 34.44 o 6 8 1 518.45 587.39 43.72 o 8 8 1 697.49 734.85 41.63 o 10 8 1 3943.39 3960.54 76.17 o 12 8 1 481.35 394.33 47.96 o 14 8 1 497.57 441.67 51.41 o 16 8 1 14.38 78.34 54.38 o 18 8 1 471.28 489.57 60.80 o 20 8 1 335.87 388.00 62.26 o 22 8 1 2.66 138.94 98.23 o -23 9 1 844.31 939.16 72.55 o -21 9 1 324.40 445.14 115.11 o -19 9 1 736.93 774.90 63.98 o -17 9 1 567.63 741.44 90.09 o -15 9 1 6142.23 6106.71 109.72 o -13 9 1 1516.93 1537.43 62.50 o -11 9 1 4853.68 5025.85 89.95 o -9 9 1 402.80 470.10 121.41 o -7 9 1 724.93 758.50 67.42 o -5 9 1 1678.17 1934.41 55.36 o -3 9 1 5478.54 5277.18 93.45 o -1 9 1 14529.50 14168.86 222.18 o 1 9 1 1517.31 1500.49 63.86 o 3 9 1 670.30 612.60 66.60 o 5 9 1 2286.85 2192.27 59.44 o 7 9 1 5193.90 5425.35 86.40 o 9 9 1 3622.82 3488.27 129.95 o 11 9 1 864.40 934.51 100.46 o 13 9 1 510.93 502.24 50.26 o 15 9 1 193.36 178.61 46.78 o 17 9 1 3432.20 3486.37 141.85 o 19 9 1 76.75 60.62 65.21 o 21 9 1 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