#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:02:54 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180910 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/51/2105182.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_2105182_Fobs loop_ _publ_author_name 'Siegler, Maxime A.' 'Parkin, Sean' 'Brock, Carolyn Pratt' _publ_section_title ; [Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 389 _journal_page_last 400 _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 105.440 _cell_angle_gamma 90.000 _cell_length_a 12.1690 _cell_length_b 12.2060 _cell_length_c 16.1150 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file hw5021170K_III_1sup12.hkl _cod_data_source_block 170K_III_1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k06091 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 339.55 _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 1 0 0 5865.62 5424.70 84.19 o 2 0 0 24653.86 23723.00 380.68 o 3 0 0 706.51 797.97 18.30 o 4 0 0 1312.26 1262.84 25.62 o 5 0 0 43835.09 45282.71 680.83 o 6 0 0 1261.59 1303.10 29.28 o 7 0 0 9707.82 10047.78 201.32 o 8 0 0 6643.32 6497.20 153.74 o 9 0 0 535.51 633.25 21.96 o 10 0 0 371.51 388.00 18.30 o 11 0 0 1024.39 926.08 54.91 o 12 0 0 1937.64 2309.71 124.45 o 13 0 0 1237.37 1120.08 91.51 o 14 0 0 35.60 80.53 58.57 o 15 0 0 212.73 109.81 73.21 o 1 1 0 45435.17 40930.18 1081.65 o 2 1 0 1036.98 1065.79 25.62 o 3 1 0 9922.11 9097.97 108.62 o 4 1 0 16872.06 16679.73 183.71 o 5 1 0 1780.78 1855.85 25.88 o 6 1 0 13308.80 13674.62 159.16 o 7 1 0 2391.64 2295.33 37.46 o 8 1 0 125.59 103.76 20.13 o 9 1 0 744.58 748.73 27.08 o 10 1 0 346.48 329.11 32.94 o 11 1 0 3404.81 3576.64 99.62 o 12 1 0 1239.37 1458.22 62.43 o 13 1 0 257.74 148.25 38.82 o 14 1 0 187.46 162.89 51.77 o 15 1 0 8.32 -36.60 50.42 o 0 2 0 11593.34 10854.18 180.29 o 1 2 0 1017.38 999.29 15.53 o 2 2 0 2860.55 3020.31 38.57 o 3 2 0 9088.27 8401.74 144.59 o 4 2 0 813.69 859.03 23.79 o 5 2 0 18654.70 18686.55 212.58 o 6 2 0 91.62 94.09 8.78 o 7 2 0 5182.97 5348.10 98.83 o 8 2 0 3858.99 4035.46 69.74 o 9 2 0 1330.13 1381.94 41.17 o 10 2 0 3021.84 3216.40 79.74 o 11 2 0 9.39 20.13 23.29 o 12 2 0 968.52 944.42 52.64 o 13 2 0 395.60 313.21 64.06 o 14 2 0 39.39 -34.48 47.36 o 15 2 0 489.94 506.68 111.64 o 1 3 0 4859.08 4945.65 64.71 o 2 3 0 5283.00 5141.56 64.09 o 3 3 0 9219.29 9093.12 107.39 o 4 3 0 18083.93 18256.89 195.30 o 5 3 0 1446.30 1392.38 22.87 o 6 3 0 1021.33 933.79 21.89 o 7 3 0 745.99 777.18 32.94 o 8 3 0 1415.32 1471.05 35.96 o 9 3 0 3861.66 4066.91 90.48 o 10 3 0 690.21 654.31 34.87 o 11 3 0 2304.02 2342.90 84.09 o 12 3 0 23.03 -8.45 33.35 o 13 3 0 4.84 9.52 42.64 o 14 3 0 342.89 318.51 56.88 o 0 4 0 44962.45 44222.12 669.86 o 1 4 0 2226.14 2111.12 26.35 o 2 4 0 13158.90 13286.22 170.21 o 3 4 0 8508.52 8294.46 103.53 o 4 4 0 985.76 1050.07 20.13 o 5 4 0 10112.27 10622.07 179.36 o 6 4 0 723.08 717.75 15.52 o 7 4 0 3967.34 4172.50 97.00 o 8 4 0 3260.78 3522.53 60.91 o 9 4 0 118.91 103.64 14.89 o 10 4 0 2648.02 2849.28 73.72 o 11 4 0 82.59 64.42 34.77 o 12 4 0 122.43 87.56 32.28 o 13 4 0 67.25 47.70 42.65 o 14 4 0 22.55 27.15 61.96 o 1 5 0 12387.52 12324.72 199.49 o 2 5 0 10099.91 10825.32 127.94 o 3 5 0 9071.90 9267.10 107.20 o 4 5 0 6614.41 6770.70 86.68 o 5 5 0 10.95 18.30 7.76 o 6 5 0 4284.87 4275.34 71.14 o 7 5 0 2.88 8.89 6.80 o 8 5 0 68.29 64.12 12.18 o 9 5 0 1547.07 1559.34 40.97 o 10 5 0 323.75 240.40 33.35 o 11 5 0 1223.93 1446.37 68.55 o 12 5 0 1.31 43.92 47.59 o 13 5 0 39.96 30.61 41.26 o 14 5 0 563.30 410.42 73.70 o 0 6 0 17082.91 17960.03 296.49 o 1 6 0 11.12 6.59 6.09 o 2 6 0 9495.55 10048.66 142.76 o 3 6 0 165.08 121.11 12.81 o 4 6 0 446.52 450.23 14.89 o 5 6 0 5177.46 5363.66 86.68 o 6 6 0 81.81 90.23 12.18 o 7 6 0 2740.10 2884.81 60.27 o 8 6 0 103.70 122.00 21.96 o 9 6 0 23.71 42.38 22.13 o 10 6 0 1612.31 1673.01 82.36 o 11 6 0 76.10 66.91 32.28 o 12 6 0 314.18 269.48 51.25 o 13 6 0 246.77 175.70 49.18 o 14 6 0 12.09 39.78 93.34 o 1 7 0 1587.61 1548.23 28.71 o 2 7 0 364.00 385.59 20.23 o 3 7 0 896.85 899.45 30.74 o 4 7 0 1054.76 1055.54 31.66 o 5 7 0 0.20 -6.80 6.80 o 6 7 0 2739.89 2880.58 71.14 o 7 7 0 355.62 407.41 21.62 o 8 7 0 31.88 12.20 13.10 o 9 7 0 290.57 274.98 45.75 o 10 7 0 95.11 93.74 32.94 o 11 7 0 860.40 896.83 80.53 o 12 7 0 146.89 90.82 47.83 o 13 7 0 16.19 -12.56 47.83 o 0 8 0 2675.68 2914.85 72.98 o 1 8 0 449.01 370.02 23.79 o 2 8 0 153.98 195.85 20.99 o 3 8 0 917.61 902.68 35.89 o 4 8 0 74.27 87.85 20.99 o 5 8 0 4326.35 4591.34 104.95 o 6 8 0 643.72 628.95 38.57 o 7 8 0 65.96 40.26 20.71 o 8 8 0 323.79 303.35 29.68 o 9 8 0 9.81 15.66 34.77 o 10 8 0 574.79 560.65 53.62 o 11 8 0 17.85 -33.35 33.35 o 12 8 0 33.68 24.63 46.59 o 13 8 0 71.14 56.43 65.67 o 1 9 0 806.08 833.04 29.28 o 2 9 0 1372.23 1411.05 55.24 o 3 9 0 229.05 227.63 28.47 o 4 9 0 58.93 56.74 20.23 o 5 9 0 460.31 384.02 43.92 o 6 9 0 504.38 493.63 49.42 o 7 9 0 1296.18 1235.45 80.53 o 8 9 0 238.72 172.54 41.43 o 9 9 0 148.22 36.28 53.08 o 10 9 0 33.79 -23.53 40.78 o 11 9 0 103.57 111.82 45.12 o 12 9 0 83.20 69.08 57.55 o 0 10 0 6766.75 7044.51 196.82 o 1 10 0 174.53 196.14 23.79 o 2 10 0 25.72 27.45 20.71 o 3 10 0 942.15 967.66 57.85 o 4 10 0 0.02 11.56 23.68 o 5 10 0 203.81 218.02 36.60 o 6 10 0 22.79 38.99 29.68 o 7 10 0 17.02 0.18 25.50 o 8 10 0 111.84 100.41 47.59 o 9 10 0 0.15 57.00 40.78 o 10 10 0 37.20 -16.61 54.91 o 11 10 0 33.99 -14.46 50.99 o 1 11 0 424.43 347.02 44.80 o 2 11 0 119.24 128.11 38.57 o 3 11 0 67.78 89.68 38.82 o 4 11 0 40.91 67.72 28.47 o 5 11 0 46.36 44.45 26.35 o 6 11 0 247.13 126.47 37.46 o 7 11 0 95.12 41.42 37.80 o 8 11 0 0.33 53.81 69.55 o 9 11 0 1.35 -43.16 43.16 o 10 11 0 2.37 -9.58 54.14 o 0 12 0 6.34 42.28 35.89 o 1 12 0 75.01 65.00 36.93 o 2 12 0 0.19 -15.32 34.87 o 3 12 0 461.58 442.91 46.59 o 4 12 0 73.04 78.70 33.65 o 5 12 0 503.36 411.23 50.04 o 6 12 0 0.79 -22.79 40.26 o 7 12 0 16.03 29.18 53.08 o 8 12 0 16.07 -26.05 64.06 o 9 12 0 11.00 6.58 86.02 o 1 13 0 70.21 120.79 48.97 o 2 13 0 126.10 68.52 71.38 o 3 13 0 9.36 -5.30 34.77 o 4 13 0 131.28 61.49 40.97 o 5 13 0 4.22 7.32 43.92 o 6 13 0 135.43 150.41 61.51 o 7 13 0 2.87 -58.76 58.76 o 8 13 0 3.25 14.64 58.93 o 0 14 0 42.24 40.26 95.17 o 1 14 0 17.44 43.74 50.99 o 2 14 0 13.14 8.09 75.04 o 3 14 0 59.35 84.19 46.59 o 4 14 0 58.97 68.11 41.26 o 5 14 0 53.81 23.58 55.97 o 6 14 0 12.69 41.48 58.79 o 7 14 0 0.29 -66.90 66.90 o 1 15 0 39.19 -43.92 76.87 o 2 15 0 6.57 -28.64 65.96 o 3 15 0 8.82 54.14 76.21 o 4 15 0 47.41 62.53 84.19 o -15 1 1 0.84 -40.05 43.77 o -14 1 1 69.52 0.00 39.56 o -13 1 1 6.94 10.72 35.96 o -12 1 1 56.67 35.73 27.08 o -11 1 1 182.30 174.87 23.68 o -10 1 1 22.42 1.46 16.47 o -9 1 1 1366.32 1447.71 31.66 o -8 1 1 412.86 424.86 19.28 o -7 1 1 1444.23 1537.85 31.11 o -6 1 1 0.12 7.32 5.49 o -5 1 1 1010.33 1022.27 16.68 o -4 1 1 45.40 41.93 3.66 o -3 1 1 16.23 15.56 3.66 o -2 1 1 7.18 9.15 2.59 o -1 1 1 16.45 13.07 2.59 o 0 1 1 37.37 32.08 5.49 o 1 1 1 3.51 3.66 3.66 o 2 1 1 136.36 125.99 3.66 o 3 1 1 204.89 199.51 5.18 o 4 1 1 885.06 827.65 18.30 o 5 1 1 201.94 190.34 10.98 o 6 1 1 2371.54 2353.52 31.66 o 7 1 1 185.69 187.15 14.64 o 8 1 1 485.95 444.93 18.12 o 9 1 1 1.34 -6.59 12.18 o 10 1 1 14.61 14.40 19.28 o 11 1 1 48.27 14.64 20.71 o 12 1 1 28.07 5.31 25.50 o 13 1 1 43.11 46.07 36.93 o 14 1 1 1.76 18.09 43.77 o -15 2 1 55.38 79.85 55.60 o -14 2 1 0.43 -48.37 48.37 o -13 2 1 60.00 89.18 42.18 o -12 2 1 37.81 17.02 25.50 o -11 2 1 99.47 61.15 20.99 o -10 2 1 638.79 639.38 32.47 o -9 2 1 43.73 15.64 12.71 o -8 2 1 666.61 708.72 25.62 o -7 2 1 1.79 -0.52 9.15 o -6 2 1 1622.30 1551.53 45.75 o -5 2 1 102.45 112.56 8.78 o -4 2 1 244.28 240.69 14.64 o -3 2 1 268.98 241.59 6.09 o -2 2 1 3.65 5.49 2.59 o -1 2 1 666.45 568.23 9.15 o 0 2 1 279.37 267.21 5.18 o 1 2 1 1068.31 1008.70 14.06 o 2 2 1 346.35 322.16 7.76 o 3 2 1 244.78 205.24 7.76 o 4 2 1 433.41 468.35 21.96 o 5 2 1 35.43 25.62 6.09 o 6 2 1 271.90 221.87 11.43 o 7 2 1 857.23 890.73 32.94 o 8 2 1 7.83 4.47 11.43 o 9 2 1 44.47 28.95 14.06 o 10 2 1 8.80 -16.68 16.68 o 11 2 1 6.40 14.64 20.71 o 12 2 1 231.73 172.04 33.65 o 13 2 1 4.74 31.30 36.93 o 14 2 1 26.85 32.55 47.41 o -15 3 1 22.84 -25.98 65.96 o -14 3 1 105.96 142.76 50.78 o -13 3 1 3.02 5.86 36.55 o -12 3 1 0.63 -31.06 31.06 o -11 3 1 20.35 25.07 25.50 o -10 3 1 107.75 108.04 16.00 o -9 3 1 154.29 119.59 25.62 o -8 3 1 103.43 103.78 12.18 o -7 3 1 1261.37 1245.48 29.01 o -6 3 1 302.31 309.24 29.28 o -5 3 1 1002.30 1009.64 17.57 o -4 3 1 1592.41 1618.13 25.50 o -3 3 1 15.53 13.64 3.27 o -2 3 1 5215.76 5126.73 65.66 o -1 3 1 225.80 250.75 5.18 o 0 3 1 2170.98 2034.19 27.08 o 1 3 1 2782.89 2648.45 31.06 o 2 3 1 38.56 32.08 5.49 o 3 3 1 1047.49 947.22 40.26 o 4 3 1 809.19 804.66 31.11 o 5 3 1 1.08 1.46 6.09 o 6 3 1 96.85 95.73 10.35 o 7 3 1 56.65 76.00 11.43 o 8 3 1 96.32 100.95 25.62 o 9 3 1 16.21 -1.83 20.13 o 10 3 1 26.95 7.11 21.89 o 11 3 1 123.99 133.62 27.08 o 12 3 1 30.02 -14.64 32.94 o 13 3 1 24.14 32.21 38.94 o 14 3 1 15.80 22.47 46.37 o -14 4 1 17.65 -16.27 56.15 o -13 4 1 225.61 208.17 71.38 o -12 4 1 0.22 -26.45 34.77 o -11 4 1 68.62 33.47 26.35 o -10 4 1 22.73 6.67 21.89 o -9 4 1 162.79 174.13 31.11 o -8 4 1 5.09 10.07 16.47 o -7 4 1 1205.37 1268.23 29.28 o -6 4 1 2414.17 2384.69 41.26 o -5 4 1 1931.28 1994.94 36.24 o -4 4 1 1540.88 1547.38 27.08 o -3 4 1 216.82 197.93 7.76 o -2 4 1 166.26 149.35 12.81 o -1 4 1 2008.15 1869.63 34.77 o 0 4 1 1678.71 1581.86 22.87 o 1 4 1 523.78 477.29 11.43 o 2 4 1 100.61 97.31 5.49 o 3 4 1 80.61 68.91 9.15 o 4 4 1 675.04 717.46 15.53 o 5 4 1 1460.36 1338.98 31.11 o 6 4 1 255.23 226.94 11.43 o 7 4 1 829.67 808.58 24.49 o 8 4 1 127.49 108.90 25.62 o 9 4 1 66.38 24.94 20.23 o 10 4 1 29.15 -7.56 19.28 o 11 4 1 90.14 101.77 51.25 o 12 4 1 299.15 312.12 42.18 o 13 4 1 0.72 -36.38 40.45 o 14 4 1 49.72 29.28 48.97 o -14 5 1 299.69 240.85 58.03 o -13 5 1 14.69 34.71 38.58 o -12 5 1 305.17 274.53 44.80 o -11 5 1 97.64 98.20 37.46 o -10 5 1 926.64 922.19 46.59 o -9 5 1 829.34 787.14 38.82 o -8 5 1 64.44 73.32 12.81 o -7 5 1 862.79 913.32 31.11 o -6 5 1 1390.33 1356.58 35.96 o -5 5 1 221.15 188.93 11.43 o -4 5 1 1147.92 1101.85 45.75 o -3 5 1 61.27 64.53 7.76 o -2 5 1 5095.22 5214.06 69.74 o -1 5 1 3184.07 3225.90 39.56 o 0 5 1 1274.13 1369.01 23.79 o 1 5 1 4176.53 3935.91 62.23 o 2 5 1 67.65 58.51 7.32 o 3 5 1 3124.47 3099.18 42.65 o 4 5 1 1627.91 1540.85 43.92 o 5 5 1 1114.75 1123.40 24.49 o 6 5 1 2364.53 2327.61 46.37 o 7 5 1 211.23 205.39 12.18 o 8 5 1 863.34 852.87 30.74 o 9 5 1 194.33 180.54 21.96 o 10 5 1 152.33 189.75 25.50 o 11 5 1 472.89 544.41 43.77 o 12 5 1 4.17 -34.87 34.87 o 13 5 1 51.90 52.63 46.59 o 14 5 1 1.65 34.54 55.42 o -14 6 1 39.35 27.45 51.77 o -13 6 1 422.18 368.83 73.21 o -12 6 1 182.31 163.41 42.18 o -11 6 1 670.67 607.42 44.80 o -10 6 1 2225.74 2348.88 120.79 o -9 6 1 597.40 630.07 64.06 o -8 6 1 852.65 839.98 23.79 o -7 6 1 197.12 160.83 16.66 o -6 6 1 469.75 391.66 21.89 o -5 6 1 1953.07 2021.07 44.00 o -4 6 1 67.86 51.50 8.78 o -3 6 1 3527.80 3540.11 53.62 o -2 6 1 921.54 979.66 24.49 o -1 6 1 2425.75 2401.99 51.25 o 0 6 1 3505.72 3513.18 45.73 o 1 6 1 563.36 569.53 14.06 o 2 6 1 8370.96 8574.64 107.27 o 3 6 1 157.38 157.52 10.98 o 4 6 1 5715.79 5916.32 90.48 o 5 6 1 163.40 131.21 12.94 o 6 6 1 258.38 256.94 14.06 o 7 6 1 2614.02 2672.13 50.99 o 8 6 1 383.75 381.44 31.11 o 9 6 1 1197.45 1310.79 41.41 o 10 6 1 363.13 318.16 34.30 o 11 6 1 424.42 408.60 45.73 o 12 6 1 299.90 236.56 49.42 o 13 6 1 8.83 24.33 43.77 o -13 7 1 0.68 21.19 42.65 o -12 7 1 224.96 268.22 49.24 o -11 7 1 510.48 463.33 65.89 o -10 7 1 440.43 418.17 41.17 o -9 7 1 2509.56 2646.67 93.07 o -8 7 1 464.40 465.03 32.94 o -7 7 1 2585.11 2714.51 95.17 o -6 7 1 202.14 194.00 15.52 o -5 7 1 545.73 527.84 27.45 o -4 7 1 4254.79 4410.26 146.42 o -3 7 1 4.32 3.66 8.78 o -2 7 1 6645.24 6927.52 137.26 o -1 7 1 354.90 371.53 12.71 o 0 7 1 1963.57 2009.38 33.80 o 1 7 1 5321.83 5324.93 70.95 o 2 7 1 1.41 4.58 3.47 o 3 7 1 4965.95 5037.22 90.59 o 4 7 1 916.04 892.64 25.62 o 5 7 1 325.34 298.66 14.06 o 6 7 1 830.65 817.24 24.49 o 7 7 1 115.54 109.79 13.10 o 8 7 1 1564.63 1600.12 80.53 o 9 7 1 561.58 474.86 42.09 o 10 7 1 275.96 218.09 33.35 o 11 7 1 269.76 214.27 37.46 o 12 7 1 14.51 -33.07 35.96 o 13 7 1 86.19 86.19 56.24 o -13 8 1 366.90 436.82 69.07 o -12 8 1 43.70 99.13 47.83 o -11 8 1 75.41 50.06 43.09 o -10 8 1 401.88 479.24 47.41 o -9 8 1 0.44 -28.86 42.09 o -8 8 1 646.51 720.91 43.77 o -7 8 1 42.11 48.36 24.49 o -6 8 1 1447.51 1461.42 58.03 o -5 8 1 3014.11 3004.89 84.36 o -4 8 1 817.13 733.10 32.47 o -3 8 1 3222.64 3316.24 75.16 o -2 8 1 1.57 -1.83 12.94 o -1 8 1 1761.32 1808.12 53.08 o 0 8 1 552.26 573.10 22.13 o 1 8 1 650.87 642.89 34.77 o 2 8 1 2396.53 2553.20 61.49 o 3 8 1 91.89 63.64 14.89 o 4 8 1 1188.10 1252.91 43.77 o 5 8 1 182.85 223.00 22.87 o 6 8 1 42.23 65.84 16.00 o 7 8 1 184.13 167.52 20.99 o 8 8 1 0.71 -1.83 23.29 o 9 8 1 380.14 235.32 71.38 o 10 8 1 199.07 230.72 67.72 o 11 8 1 63.92 1.72 43.77 o 12 8 1 142.79 103.01 61.49 o -12 9 1 162.03 204.28 54.17 o -11 9 1 82.21 79.06 44.80 o -10 9 1 126.72 77.25 45.99 o -9 9 1 610.84 568.32 64.00 o -8 9 1 60.43 48.81 33.18 o -7 9 1 913.15 1059.33 55.60 o -6 9 1 993.96 1051.38 54.53 o -5 9 1 51.93 56.41 21.89 o -4 9 1 1820.92 1998.68 107.98 o -3 9 1 87.71 61.65 23.68 o -2 9 1 3502.91 3759.21 104.32 o -1 9 1 342.85 342.20 18.83 o 0 9 1 593.74 550.85 23.47 o 1 9 1 1066.09 1165.92 36.60 o 2 9 1 23.37 16.73 23.79 o 3 9 1 811.23 815.59 39.27 o 4 9 1 233.43 244.44 65.89 o 5 9 1 452.65 395.47 34.87 o 6 9 1 396.89 416.81 32.28 o 7 9 1 4.65 -10.98 29.28 o 8 9 1 74.17 64.25 45.99 o 9 9 1 318.54 274.53 60.40 o 10 9 1 158.89 180.23 49.33 o 11 9 1 246.48 265.25 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