#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/51/2105184.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_2105184_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 12.1710 _cell_length_b 12.2250 _cell_length_c 16.1460 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file hw5021190K_III_1sup14.hkl _[local]_cod_data_source_block 190K_III_1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k06093 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 337.93 _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 5926.67 5673.47 92.48 o 2 0 0 24881.32 24748.57 406.11 o 3 0 0 712.13 832.32 20.10 o 4 0 0 1359.52 1194.20 24.13 o 5 0 0 41786.99 45846.17 715.72 o 6 0 0 1437.97 1443.50 32.17 o 7 0 0 9340.56 9927.57 168.88 o 8 0 0 6419.29 6863.66 136.71 o 9 0 0 420.62 458.38 28.15 o 10 0 0 362.86 349.82 32.17 o 11 0 0 970.58 872.53 48.25 o 12 0 0 1601.18 1712.90 84.44 o 13 0 0 1035.26 896.66 120.63 o 14 0 0 37.20 -8.04 64.33 o 15 0 0 172.27 184.96 84.44 o 1 1 0 45391.89 44685.36 890.63 o 2 1 0 1090.75 1105.76 14.22 o 3 1 0 9727.61 9074.83 119.61 o 4 1 0 16864.79 17113.36 199.71 o 5 1 0 1654.49 1625.33 24.04 o 6 1 0 12857.45 13304.22 154.93 o 7 1 0 2315.78 2328.09 36.96 o 8 1 0 123.05 97.52 14.07 o 9 1 0 723.01 718.74 34.18 o 10 1 0 270.80 275.81 20.10 o 11 1 0 2906.57 3204.80 82.57 o 12 1 0 1100.33 1176.08 70.14 o 13 1 0 238.34 138.72 50.94 o 14 1 0 159.21 219.97 54.09 o 15 1 0 2.67 -0.28 59.90 o 0 2 0 11810.53 11298.51 261.36 o 1 2 0 1058.72 1018.26 34.18 o 2 2 0 2819.26 3070.94 62.32 o 3 2 0 9059.43 8459.84 105.26 o 4 2 0 793.95 812.40 14.22 o 5 2 0 18207.04 18942.71 203.15 o 6 2 0 75.16 67.17 6.69 o 7 2 0 4826.10 5174.81 80.10 o 8 2 0 3512.11 3825.12 69.61 o 9 2 0 1168.45 1172.74 32.72 o 10 2 0 2734.69 2976.12 66.77 o 11 2 0 3.39 26.81 26.03 o 12 2 0 809.18 837.74 118.62 o 13 2 0 316.92 359.45 56.29 o 14 2 0 33.88 14.18 56.29 o 15 2 0 389.47 522.18 89.78 o 1 3 0 4861.79 5097.96 72.13 o 2 3 0 5281.56 5245.97 68.06 o 3 3 0 9081.36 9170.11 109.21 o 4 3 0 17423.43 18355.11 217.27 o 5 3 0 1363.86 1267.49 24.04 o 6 3 0 1001.27 974.11 22.22 o 7 3 0 744.42 802.12 22.22 o 8 3 0 1300.39 1367.43 32.72 o 9 3 0 3465.41 3774.21 132.69 o 10 3 0 587.58 582.49 32.17 o 11 3 0 2021.43 2163.05 94.49 o 12 3 0 28.37 43.04 74.39 o 13 3 0 4.08 -7.85 50.26 o 14 3 0 288.56 251.91 79.21 o 0 4 0 44150.10 44711.25 1664.65 o 1 4 0 2176.78 2199.81 34.18 o 2 4 0 13203.07 13136.08 410.13 o 3 4 0 8154.24 8387.81 188.98 o 4 4 0 941.04 891.75 15.44 o 5 4 0 9795.44 10420.94 243.26 o 6 4 0 742.74 743.98 21.18 o 7 4 0 3717.30 4000.33 74.98 o 8 4 0 3059.07 3287.93 74.39 o 9 4 0 90.67 59.04 15.44 o 10 4 0 2377.90 2617.47 87.59 o 11 4 0 79.21 116.48 33.70 o 12 4 0 106.74 29.18 38.75 o 13 4 0 75.86 42.89 46.75 o 14 4 0 13.72 -2.01 53.40 o 1 5 0 12019.99 12180.41 556.89 o 2 5 0 10363.52 11283.89 349.82 o 3 5 0 8909.86 9147.61 261.36 o 4 5 0 6584.20 7138.81 98.51 o 5 5 0 11.39 14.81 4.02 o 6 5 0 4107.41 4138.72 69.61 o 7 5 0 9.56 -3.57 12.56 o 8 5 0 57.41 50.81 15.44 o 9 5 0 1387.86 1399.85 44.00 o 10 5 0 305.08 275.48 62.32 o 11 5 0 1097.24 1220.55 69.88 o 12 5 0 4.04 47.25 48.25 o 13 5 0 33.48 73.51 52.81 o 14 5 0 445.46 342.18 67.56 o 0 6 0 17253.13 18150.13 538.80 o 1 6 0 17.85 12.06 7.47 o 2 6 0 9465.28 10063.46 319.66 o 3 6 0 219.18 213.18 11.37 o 4 6 0 411.35 443.58 20.10 o 5 6 0 5185.32 5308.67 80.96 o 6 6 0 64.26 61.54 15.44 o 7 6 0 2444.92 2500.76 64.62 o 8 6 0 138.97 73.63 22.22 o 9 6 0 26.46 20.10 32.17 o 10 6 0 1455.88 1650.34 70.40 o 11 6 0 69.62 19.75 32.60 o 12 6 0 269.29 293.22 51.01 o 13 6 0 224.37 237.51 73.44 o 14 6 0 7.81 0.12 86.45 o 1 7 0 1710.41 1696.04 78.41 o 2 7 0 386.54 429.67 17.05 o 3 7 0 931.97 953.72 26.01 o 4 7 0 1080.79 1069.63 28.01 o 5 7 0 0.67 1.01 10.34 o 6 7 0 2633.80 2906.87 82.43 o 7 7 0 374.50 387.63 28.01 o 8 7 0 49.46 29.69 18.32 o 9 7 0 287.43 215.29 31.28 o 10 7 0 79.71 33.23 26.90 o 11 7 0 718.27 756.07 54.97 o 12 7 0 135.61 247.01 78.41 o 13 7 0 10.62 -14.59 70.37 o 0 8 0 2717.36 2934.72 160.84 o 1 8 0 400.23 340.78 16.08 o 2 8 0 112.49 126.35 38.20 o 3 8 0 888.61 878.47 52.27 o 4 8 0 79.60 73.92 14.39 o 5 8 0 4180.18 4465.26 86.28 o 6 8 0 575.09 654.03 58.30 o 7 8 0 88.30 79.17 28.15 o 8 8 0 326.58 315.75 36.19 o 9 8 0 15.29 -24.04 24.04 o 10 8 0 519.79 446.94 45.49 o 11 8 0 17.39 -1.34 80.42 o 12 8 0 28.41 48.17 45.64 o 13 8 0 71.13 47.37 84.44 o 1 9 0 819.02 772.01 24.13 o 2 9 0 1309.92 1393.41 74.39 o 3 9 0 168.31 147.49 20.10 o 4 9 0 82.11 44.23 17.57 o 5 9 0 351.69 340.16 22.40 o 6 9 0 480.78 496.13 30.06 o 7 9 0 1133.73 1110.48 51.18 o 8 9 0 165.39 150.36 32.60 o 9 9 0 139.74 69.05 56.29 o 10 9 0 19.38 -25.91 37.68 o 11 9 0 91.72 102.74 82.43 o 12 9 0 78.51 56.29 60.31 o 0 10 0 6559.92 6988.30 160.84 o 1 10 0 123.06 132.69 12.06 o 2 10 0 50.27 12.82 30.16 o 3 10 0 729.74 822.99 104.54 o 4 10 0 0.19 -12.06 22.59 o 5 10 0 230.37 167.14 42.22 o 6 10 0 30.82 77.74 32.37 o 7 10 0 24.70 22.52 33.46 o 8 10 0 125.00 25.56 44.23 o 9 10 0 0.04 -2.41 40.15 o 10 10 0 36.01 0.00 52.27 o 11 10 0 33.12 176.92 64.33 o 1 11 0 427.29 390.03 20.10 o 2 11 0 58.43 70.37 26.03 o 3 11 0 29.78 21.33 36.19 o 4 11 0 55.87 36.39 34.18 o 5 11 0 34.75 -15.73 25.79 o 6 11 0 256.48 187.10 41.52 o 7 11 0 112.15 58.30 35.15 o 8 11 0 0.16 0.93 36.63 o 9 11 0 3.97 16.08 68.36 o 10 11 0 2.57 16.08 84.44 o 0 12 0 0.22 16.08 52.27 o 1 12 0 37.53 -12.06 36.19 o 2 12 0 0.29 16.08 32.37 o 3 12 0 446.35 290.72 46.12 o 4 12 0 39.11 93.04 37.74 o 5 12 0 495.10 390.73 66.65 o 6 12 0 0.20 35.86 51.17 o 7 12 0 7.49 67.96 57.82 o 8 12 0 4.21 108.56 84.44 o 9 12 0 11.03 44.23 124.65 o 1 13 0 35.59 37.83 36.45 o 2 13 0 134.78 13.07 41.37 o 3 13 0 17.27 47.47 42.38 o 4 13 0 131.12 154.69 69.17 o 5 13 0 3.16 36.19 57.84 o 6 13 0 86.40 84.44 92.48 o 7 13 0 0.25 -12.06 76.40 o 8 13 0 1.94 -44.23 80.42 o 0 14 0 9.41 68.36 120.63 o 1 14 0 13.01 -13.40 50.35 o 2 14 0 4.52 -22.02 56.52 o 3 14 0 36.47 38.93 65.69 o 4 14 0 50.28 -5.61 64.33 o 5 14 0 25.49 -52.27 100.52 o 6 14 0 3.74 68.36 116.61 o 7 14 0 1.73 20.10 104.54 o 1 15 0 21.99 28.78 79.21 o 2 15 0 1.94 143.11 76.61 o 3 15 0 3.70 76.69 77.84 o 4 15 0 24.78 140.73 104.54 o 5 15 0 2.27 -28.15 116.61 o -15 1 1 0.01 28.51 61.78 o -14 1 1 43.60 80.86 50.24 o -13 1 1 2.63 -22.34 50.24 o -12 1 1 42.02 25.00 30.16 o -11 1 1 140.86 134.03 20.07 o -10 1 1 20.58 2.51 18.09 o -9 1 1 1103.71 1206.41 29.75 o -8 1 1 313.12 331.24 16.36 o -7 1 1 1266.85 1310.82 28.43 o -6 1 1 0.19 -3.22 6.69 o -5 1 1 914.25 893.94 18.32 o -4 1 1 46.26 37.06 3.60 o -3 1 1 18.63 24.80 4.02 o -2 1 1 4.29 6.03 2.84 o -1 1 1 15.07 10.05 2.84 o 0 1 1 32.80 35.24 6.03 o 1 1 1 4.27 4.02 4.02 o 2 1 1 116.81 110.27 4.02 o 3 1 1 187.45 185.31 8.04 o 4 1 1 797.39 782.48 18.09 o 5 1 1 150.95 142.77 8.53 o 6 1 1 2027.87 2143.13 31.28 o 7 1 1 148.90 138.75 11.37 o 8 1 1 427.29 442.88 17.06 o 9 1 1 1.33 -8.04 16.08 o 10 1 1 14.91 19.37 15.44 o 11 1 1 28.71 8.85 20.07 o 12 1 1 22.74 36.19 36.30 o 13 1 1 33.27 0.86 54.61 o 14 1 1 0.86 -52.08 52.08 o -15 2 1 39.62 -12.57 66.65 o -14 2 1 1.09 69.96 54.97 o -13 2 1 45.88 36.65 35.67 o -12 2 1 26.73 37.23 29.65 o -11 2 1 91.61 70.06 26.41 o -10 2 1 492.06 488.96 26.14 o -9 2 1 34.31 22.11 18.09 o -8 2 1 543.89 590.92 38.20 o -7 2 1 1.94 3.22 6.69 o -6 2 1 1388.48 1347.20 23.06 o -5 2 1 88.43 77.00 16.08 o -4 2 1 233.97 222.68 14.07 o -3 2 1 246.43 229.83 12.06 o -2 2 1 3.91 8.04 4.02 o -1 2 1 609.04 534.81 8.53 o 0 2 1 256.79 251.71 10.05 o 1 2 1 970.74 919.14 15.44 o 2 2 1 317.02 305.59 8.53 o 3 2 1 205.49 181.03 5.69 o 4 2 1 393.97 397.77 30.16 o 5 2 1 34.19 19.37 12.06 o 6 2 1 226.26 195.03 11.37 o 7 2 1 723.09 772.04 21.18 o 8 2 1 6.85 -8.53 8.53 o 9 2 1 32.86 12.51 12.56 o 10 2 1 5.27 32.48 18.32 o 11 2 1 2.52 1.77 46.24 o 12 2 1 179.46 163.24 45.00 o 13 2 1 3.07 84.44 44.23 o 14 2 1 20.45 -70.37 70.37 o -15 3 1 18.55 -5.52 61.08 o -14 3 1 85.48 132.69 65.69 o -13 3 1 3.21 40.31 46.38 o -12 3 1 0.55 -15.45 43.81 o -11 3 1 13.58 -10.86 24.78 o -10 3 1 90.51 112.89 34.18 o -9 3 1 126.44 83.68 24.13 o -8 3 1 94.58 107.17 8.04 o -7 3 1 1085.18 1123.84 25.59 o -6 3 1 279.55 274.23 12.56 o -5 3 1 898.84 894.65 19.90 o -4 3 1 1404.82 1441.78 42.22 o -3 3 1 11.32 13.40 3.60 o -2 3 1 4646.84 4714.65 94.49 o -1 3 1 222.83 249.36 5.69 o 0 3 1 2029.14 1861.30 30.16 o 1 3 1 2577.60 2441.73 38.30 o 2 3 1 37.17 40.61 5.69 o 3 3 1 976.99 928.98 18.09 o 4 3 1 734.26 718.64 32.17 o 5 3 1 2.32 2.01 10.05 o 6 3 1 81.50 68.59 8.53 o 7 3 1 54.80 62.73 12.06 o 8 3 1 90.81 72.14 16.08 o 9 3 1 9.05 9.38 20.10 o 10 3 1 21.08 29.82 16.36 o 11 3 1 92.31 133.24 80.42 o 12 3 1 20.98 -2.01 47.70 o 13 3 1 21.17 62.73 52.46 o 14 3 1 8.50 -71.33 71.33 o -14 4 1 9.75 112.94 150.78 o -13 4 1 166.78 113.00 52.81 o -12 4 1 0.37 11.74 43.50 o -11 4 1 52.96 24.86 32.17 o -10 4 1 12.59 0.00 19.90 o -9 4 1 150.90 151.59 13.96 o -8 4 1 12.61 0.00 18.09 o -7 4 1 1013.92 1032.03 26.90 o -6 4 1 2162.82 2041.47 42.22 o -5 4 1 1647.35 1714.97 31.28 o -4 4 1 1391.46 1390.16 42.22 o -3 4 1 181.92 187.51 10.05 o -2 4 1 151.98 134.73 5.69 o -1 4 1 1761.53 1656.99 60.31 o 0 4 1 1445.25 1374.41 62.32 o 1 4 1 518.09 484.89 12.56 o 2 4 1 78.83 86.50 8.53 o 3 4 1 64.87 63.15 6.69 o 4 4 1 617.91 624.80 16.36 o 5 4 1 1263.02 1190.18 23.75 o 6 4 1 236.98 192.58 18.09 o 7 4 1 735.29 808.72 23.06 o 8 4 1 121.30 122.37 18.32 o 9 4 1 69.40 62.30 26.14 o 10 4 1 24.80 30.83 21.18 o 11 4 1 80.96 88.57 44.23 o 12 4 1 232.09 246.31 51.30 o 13 4 1 0.06 8.34 47.41 o 14 4 1 32.63 44.59 88.29 o -14 5 1 228.27 296.63 92.48 o -13 5 1 13.14 11.32 50.52 o -12 5 1 233.00 143.88 70.37 o -11 5 1 79.66 104.37 31.87 o -10 5 1 737.88 695.66 66.34 o -9 5 1 688.82 652.63 26.76 o -8 5 1 56.62 45.69 15.44 o -7 5 1 770.74 743.10 28.01 o -6 5 1 1220.62 1173.33 38.20 o -5 5 1 201.50 188.98 14.22 o -4 5 1 1058.02 1043.15 21.18 o -3 5 1 39.02 44.23 6.69 o -2 5 1 4432.41 4611.70 108.56 o -1 5 1 2760.99 2836.83 94.49 o 0 5 1 1123.86 1206.32 60.31 o 1 5 1 3656.18 3539.47 140.73 o 2 5 1 59.01 56.14 10.05 o 3 5 1 2813.92 2698.18 48.25 o 4 5 1 1405.38 1379.97 36.19 o 5 5 1 948.39 966.27 44.23 o 6 5 1 2032.72 2016.51 66.34 o 7 5 1 192.76 164.95 19.90 o 8 5 1 744.28 756.65 35.45 o 9 5 1 152.12 145.53 23.06 o 10 5 1 125.70 60.16 31.98 o 11 5 1 358.08 356.77 41.96 o 12 5 1 3.34 -8.56 38.20 o 13 5 1 47.94 -13.40 53.95 o 14 5 1 0.89 1.97 57.17 o -14 6 1 25.93 12.26 98.51 o -13 6 1 319.31 300.28 77.95 o -12 6 1 138.37 162.25 46.12 o -11 6 1 541.84 514.79 46.12 o -10 6 1 1756.04 1731.03 72.46 o -9 6 1 474.01 511.98 32.60 o -8 6 1 699.97 686.14 56.29 o -7 6 1 141.78 131.37 21.18 o -6 6 1 387.69 295.51 19.30 o -5 6 1 1738.85 1814.47 72.38 o -4 6 1 61.63 56.29 8.53 o -3 6 1 3105.99 3216.24 70.37 o -2 6 1 853.51 881.27 32.17 o -1 6 1 2196.07 2221.27 48.25 o 0 6 1 3132.30 3070.27 88.46 o 1 6 1 511.06 528.85 15.44 o 2 6 1 7271.17 7665.46 309.61 o 3 6 1 107.08 90.87 11.37 o 4 6 1 5040.16 5355.17 134.70 o 5 6 1 163.90 145.20 10.79 o 6 6 1 237.01 257.80 44.23 o 7 6 1 2168.10 2269.53 61.08 o 8 6 1 316.68 275.57 30.16 o 9 6 1 913.92 1063.76 48.08 o 10 6 1 308.48 277.17 37.68 o 11 6 1 326.82 336.12 116.61 o 12 6 1 246.68 213.73 46.24 o 13 6 1 6.13 60.48 57.17 o -13 7 1 0.59 37.36 54.19 o -12 7 1 171.67 75.42 45.32 o -11 7 1 410.22 350.44 98.51 o -10 7 1 382.05 378.27 40.57 o -9 7 1 2045.00 2251.51 114.60 o -8 7 1 392.70 333.27 34.18 o -7 7 1 2095.44 2298.55 65.69 o -6 7 1 170.96 169.66 28.15 o -5 7 1 452.47 474.94 22.11 o -4 7 1 3778.81 3809.77 63.22 o -3 7 1 1.81 -3.45 9.65 o -2 7 1 5882.56 6192.26 126.66 o -1 7 1 362.61 417.20 11.55 o 0 7 1 1671.97 1720.98 44.23 o 1 7 1 4817.10 4912.83 355.85 o 2 7 1 4.34 0.00 8.53 o 3 7 1 4557.20 4643.13 76.60 o 4 7 1 781.61 781.77 23.75 o 5 7 1 263.46 279.17 32.17 o 6 7 1 727.39 738.65 56.29 o 7 7 1 78.60 58.66 24.04 o 8 7 1 1317.20 1309.22 62.32 o 9 7 1 493.12 376.62 35.45 o 10 7 1 220.66 214.57 38.60 o 11 7 1 204.22 101.49 35.45 o 12 7 1 14.56 29.49 50.35 o 13 7 1 68.06 166.04 62.32 o -13 8 1 273.54 278.43 76.60 o -12 8 1 29.00 3.75 96.50 o -11 8 1 69.20 33.56 35.67 o -10 8 1 319.57 349.77 42.65 o -9 8 1 1.39 14.90 24.04 o -8 8 1 531.98 643.44 50.26 o -7 8 1 26.41 10.64 24.04 o -6 8 1 1220.37 1355.42 162.85 o -5 8 1 2475.59 2570.49 63.97 o -4 8 1 700.10 632.38 24.78 o -3 8 1 2786.64 2924.30 57.89 o -2 8 1 4.63 -7.80 7.80 o -1 8 1 1616.11 1660.10 32.17 o 0 8 1 503.58 500.60 15.46 o 1 8 1 565.74 615.06 72.38 o 2 8 1 2126.96 2391.74 52.72 o 3 8 1 88.32 59.95 16.08 o 4 8 1 1058.78 1090.98 62.32 o 5 8 1 149.59 168.63 17.98 o 6 8 1 42.97 26.00 28.15 o 7 8 1 181.63 118.92 28.01 o 8 8 1 1.71 6.70 25.12 o 9 8 1 308.53 307.49 50.26 o 10 8 1 163.15 147.05 40.21 o 11 8 1 59.63 39.79 110.57 o 12 8 1 117.60 111.95 53.57 o -12 9 1 127.09 100.52 68.36 o -11 9 1 61.33 65.67 50.24 o -10 9 1 104.26 100.52 56.29 o -9 9 1 460.90 506.51 70.37 o -8 9 1 44.92 70.18 30.89 o -7 9 1 747.58 784.82 46.33 o -6 9 1 835.82 848.00 80.42 o -5 9 1 52.75 69.11 18.30 o -4 9 1 1555.45 1760.68 110.57 o -3 9 1 77.28 81.20 14.93 o -2 9 1 2944.25 3296.68 178.93 o -1 9 1 290.84 291.19 26.70 o 0 9 1 508.73 526.74 16.08 o 1 9 1 923.95 1009.24 32.17 o 2 9 1 23.91 18.09 15.26 o 3 9 1 801.66 801.29 30.44 o 4 9 1 185.97 176.64 32.17 o 5 9 1 361.00 424.20 28.77 o 6 9 1 321.60 296.00 38.20 o 7 9 1 0.74 -21.05 24.04 o 8 9 1 84.25 49.67 24.04 o 9 9 1 236.57 170.38 90.47 o 10 9 1 123.20 106.55 43.14 o 11 9 1 180.79 120.94 54.09 o 12 9 1 0.67 -12.06 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