#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/53/2215318.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_2215318_Fobs loop_ _publ_author_name 'Arkenbout, Anne H.' 'Meetsma, Auke' 'Palstra, Thom T. M.' _publ_section_title ; Bis(2-phenylethylammonium) tetraaquadichloridonickel(II) dichloride dihydrate ; _journal_coeditor_code ZL2059 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2421 _journal_volume 63 _journal_year 2007 _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 90.760 _cell_angle_gamma 90.000 _cell_length_a 7.6977 _cell_length_b 29.5400 _cell_length_c 10.7808 _exptl_crystal_F_000 1160.00 _reflns_d_resolution_high 0.8200 _[local]_cod_data_source_file zl2059Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'q1276b 2007-06-27 07:52:51' _shelx_refln_list_code 4 _shelx_f_calc_maximum 426.33 _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 66.84 51.28 18.09 o 2 0 0 680.02 839.24 79.14 o 3 0 0 364.81 363.50 36.92 o 4 0 0 68327.26 72668.69 4419.64 o 5 0 0 92.49 50.47 40.24 o 6 0 0 26150.62 27556.82 1999.47 o 7 0 0 128.77 209.79 95.67 o 8 0 0 4749.20 4645.89 310.88 o 9 0 0 20.79 47.60 102.82 o 1 1 0 0.02 -14.55 14.55 o 2 1 0 33.71 -18.55 18.55 o 3 1 0 23.46 42.25 17.36 o 4 1 0 42.23 -7.27 28.64 o 5 1 0 7.12 -7.44 26.42 o 6 1 0 6039.36 5985.18 315.59 o 7 1 0 34.06 5.79 136.58 o 8 1 0 15.90 116.36 80.50 o 9 1 0 21.15 -29.28 71.95 o 1 2 0 51.38 37.73 10.26 o 2 2 0 101158.00 111421.04 5181.30 o 3 2 0 340.32 345.67 27.70 o 4 2 0 42460.62 44806.52 2086.46 o 5 2 0 119.67 104.53 27.09 o 6 2 0 4303.48 4050.08 234.84 o 7 2 0 162.02 144.60 80.92 o 8 2 0 5829.75 5735.11 282.88 o 9 2 0 16.73 92.87 179.69 o 1 3 0 0.09 -11.89 11.89 o 2 3 0 1954.34 1903.49 85.72 o 3 3 0 40.56 64.68 26.38 o 4 3 0 7010.35 6800.86 276.18 o 5 3 0 40.63 14.45 36.69 o 6 3 0 3363.60 3271.93 164.16 o 7 3 0 138.38 192.92 51.42 o 8 3 0 2669.92 2748.83 150.83 o 9 3 0 52.15 160.21 120.96 o 0 4 0 28009.76 28826.74 2201.67 o 1 4 0 23.35 -9.30 12.67 o 2 4 0 829.60 705.10 54.01 o 3 4 0 362.24 357.47 36.05 o 4 4 0 1725.83 1699.96 75.82 o 5 4 0 215.17 208.23 38.26 o 6 4 0 635.86 629.77 48.98 o 7 4 0 354.19 338.06 73.00 o 8 4 0 633.27 747.52 72.10 o 9 4 0 241.58 365.23 101.17 o 1 5 0 1.72 5.00 14.26 o 2 5 0 220.11 194.17 23.30 o 3 5 0 11.89 -8.08 43.65 o 4 5 0 2713.96 2742.52 117.08 o 5 5 0 4.97 23.62 28.67 o 6 5 0 2437.66 2289.68 120.43 o 7 5 0 17.45 36.07 52.73 o 8 5 0 271.39 375.41 81.87 o 9 5 0 6.52 153.21 107.31 o 0 6 0 10638.04 11249.40 883.28 o 1 6 0 40.16 48.73 21.90 o 2 6 0 3909.47 4308.86 212.23 o 3 6 0 266.39 250.60 29.50 o 4 6 0 323.54 405.49 41.99 o 5 6 0 384.72 341.21 40.45 o 6 6 0 4160.89 4528.98 300.77 o 7 6 0 650.90 569.05 63.20 o 8 6 0 241.05 340.81 82.39 o 9 6 0 464.20 365.23 105.62 o 1 7 0 11.40 -30.20 30.20 o 2 7 0 166.52 67.75 26.49 o 3 7 0 0.16 -1.38 30.88 o 4 7 0 593.03 598.01 45.85 o 5 7 0 45.97 71.98 34.35 o 6 7 0 1104.86 1138.94 78.99 o 7 7 0 27.39 27.39 57.02 o 8 7 0 62.29 51.66 75.08 o 9 7 0 33.11 16.99 106.12 o 0 8 0 126.20 118.31 38.38 o 1 8 0 87.19 100.05 20.60 o 2 8 0 782.41 939.15 58.96 o 3 8 0 459.09 510.09 42.28 o 4 8 0 656.53 716.38 50.48 o 5 8 0 314.25 298.59 41.58 o 6 8 0 723.05 669.82 67.06 o 7 8 0 612.25 538.21 74.86 o 8 8 0 219.49 134.14 130.05 o 9 8 0 505.44 556.91 115.82 o 1 9 0 5.06 23.23 23.45 o 2 9 0 0.24 -18.00 21.55 o 3 9 0 5.24 -8.72 29.29 o 4 9 0 6614.22 6562.31 321.45 o 5 9 0 110.32 106.96 35.62 o 6 9 0 5426.11 5274.43 330.93 o 7 9 0 54.31 189.82 63.48 o 8 9 0 874.91 1006.29 120.31 o 9 9 0 139.95 228.89 112.76 o 0 10 0 72068.23 72136.17 5506.49 o 1 10 0 77.54 82.22 23.53 o 2 10 0 7546.52 7514.38 408.24 o 3 10 0 377.98 336.88 44.90 o 4 10 0 17861.05 18684.77 893.37 o 5 10 0 273.62 328.48 44.04 o 6 10 0 2109.78 1975.35 141.88 o 7 10 0 401.25 315.94 77.19 o 8 10 0 1536.75 1491.55 185.26 o 9 10 0 65.34 87.74 106.11 o 1 11 0 5.25 -11.68 35.77 o 2 11 0 1074.98 1249.87 71.31 o 3 11 0 0.90 7.75 43.07 o 4 11 0 4128.96 4130.31 207.25 o 5 11 0 11.71 29.93 37.73 o 6 11 0 459.49 464.20 87.30 o 7 11 0 3.94 -19.47 59.98 o 8 11 0 3722.79 3820.89 263.68 o 0 12 0 181760.22 186332.17 14217.75 o 1 12 0 19.69 13.44 36.36 o 2 12 0 30819.40 31416.69 1496.73 o 3 12 0 301.59 281.06 34.07 o 4 12 0 30721.22 30956.40 1474.74 o 5 12 0 120.89 63.99 47.56 o 6 12 0 20975.89 21568.57 1294.53 o 7 12 0 116.39 171.05 64.70 o 8 12 0 2115.38 2429.14 187.05 o 1 13 0 22.03 -5.95 23.87 o 2 13 0 2685.95 2850.52 145.08 o 3 13 0 27.47 51.92 34.15 o 4 13 0 56.43 16.32 32.25 o 5 13 0 21.20 -15.62 58.67 o 6 13 0 19.07 36.04 50.72 o 7 13 0 100.69 204.42 68.61 o 8 13 0 222.57 271.31 98.54 o 0 14 0 82635.28 87537.41 6672.51 o 1 14 0 12.82 -5.07 25.36 o 2 14 0 35652.57 35605.11 1695.01 o 3 14 0 108.51 91.49 31.33 o 4 14 0 35509.46 37843.59 1801.75 o 5 14 0 69.15 184.30 122.32 o 6 14 0 3474.94 3150.32 213.88 o 7 14 0 34.60 75.44 122.44 o 8 14 0 12346.68 12130.77 749.96 o 1 15 0 1.12 9.79 26.56 o 2 15 0 523.61 546.72 42.81 o 3 15 0 102.99 131.65 32.74 o 4 15 0 2577.20 2584.03 136.58 o 5 15 0 21.70 82.99 44.20 o 6 15 0 6298.16 5908.23 372.15 o 7 15 0 231.87 218.10 73.27 o 8 15 0 159.31 166.35 93.00 o 0 16 0 3912.51 4012.62 322.82 o 1 16 0 7.13 -27.91 27.91 o 2 16 0 11535.57 11497.54 552.67 o 3 16 0 77.20 93.63 33.76 o 4 16 0 4772.97 4411.12 221.70 o 5 16 0 56.80 -44.58 44.58 o 6 16 0 4353.48 4383.73 287.13 o 7 16 0 61.43 4.45 75.16 o 8 16 0 299.01 309.31 97.14 o 1 17 0 1.52 6.28 29.47 o 2 17 0 54.77 33.20 31.11 o 3 17 0 24.84 25.91 32.26 o 4 17 0 4429.29 4293.16 220.28 o 5 17 0 0.89 -10.60 47.65 o 6 17 0 151.09 126.21 65.13 o 7 17 0 27.87 -29.58 75.09 o 8 17 0 1735.90 1878.38 166.29 o 0 18 0 562.30 397.43 80.84 o 1 18 0 5.09 21.94 30.39 o 2 18 0 72.01 54.25 37.57 o 3 18 0 80.35 61.94 34.71 o 4 18 0 7.31 -6.98 41.25 o 5 18 0 134.68 110.20 51.38 o 6 18 0 742.35 889.92 97.23 o 7 18 0 253.20 118.23 80.42 o 8 18 0 479.86 447.37 137.00 o 1 19 0 12.22 -39.21 39.21 o 2 19 0 102.96 125.91 36.02 o 3 19 0 0.09 7.69 36.90 o 4 19 0 60.59 99.90 43.94 o 5 19 0 80.38 339.20 122.82 o 6 19 0 3.97 18.60 67.44 o 7 19 0 20.04 14.35 88.40 o 0 20 0 46.14 43.22 117.76 o 1 20 0 52.33 -41.12 41.12 o 2 20 0 3157.09 3117.17 163.20 o 3 20 0 182.41 44.12 105.89 o 4 20 0 348.70 400.76 71.24 o 5 20 0 173.62 209.08 60.55 o 6 20 0 1676.63 1581.70 134.87 o 7 20 0 522.39 588.67 101.28 o 1 21 0 13.22 6.62 36.06 o 2 21 0 307.63 221.52 44.25 o 3 21 0 1.48 -40.45 40.45 o 4 21 0 6018.26 6091.86 303.02 o 5 21 0 128.47 187.09 61.55 o 6 21 0 967.30 986.61 158.46 o 7 21 0 73.90 185.36 97.53 o 0 22 0 6437.42 5903.53 468.58 o 1 22 0 18.71 -18.29 46.99 o 2 22 0 999.68 1037.05 71.33 o 3 22 0 253.48 241.76 60.33 o 4 22 0 1340.13 1453.12 95.63 o 5 22 0 317.00 260.88 67.87 o 6 22 0 519.16 733.84 92.97 o 7 22 0 331.74 268.79 100.70 o 1 23 0 4.88 83.17 51.51 o 2 23 0 847.31 826.94 65.07 o 3 23 0 1.90 -15.58 48.08 o 4 23 0 964.11 1021.54 82.44 o 5 23 0 14.66 105.83 71.33 o 6 23 0 1605.03 1657.83 186.37 o 7 23 0 0.72 125.27 105.08 o 0 24 0 22102.79 21887.35 1683.17 o 1 24 0 50.67 64.04 53.80 o 2 24 0 17399.14 17358.19 834.08 o 3 24 0 142.80 82.17 52.18 o 4 24 0 6853.50 6424.95 322.12 o 5 24 0 136.91 67.65 71.32 o 6 24 0 6298.39 6442.50 371.38 o 7 24 0 173.70 355.36 117.52 o 1 25 0 12.99 -56.72 56.72 o 2 25 0 634.49 798.83 80.14 o 3 25 0 50.33 10.86 67.62 o 4 25 0 1601.21 1831.20 135.59 o 5 25 0 4.73 61.35 91.25 o 6 25 0 59.19 113.00 113.45 o 0 26 0 24098.10 25381.25 1948.69 o 1 26 0 1.59 -58.47 58.47 o 2 26 0 17761.83 16620.88 798.63 o 3 26 0 74.42 39.18 58.49 o 4 26 0 14496.56 15838.00 762.43 o 5 26 0 30.53 -5.67 82.49 o 6 26 0 4995.36 4951.73 303.59 o 1 27 0 15.57 -49.76 65.53 o 2 27 0 409.46 441.58 86.81 o 3 27 0 49.31 67.14 63.55 o 4 27 0 3662.57 3726.71 204.97 o 5 27 0 75.39 72.13 86.16 o 6 27 0 199.35 197.87 103.62 o 0 28 0 10675.75 10179.97 799.79 o 1 28 0 0.70 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97.28 o -8 1 1 1427.70 1587.46 145.65 o -7 1 1 32.40 29.32 103.24 o -6 1 1 1077.09 1062.33 70.35 o -5 1 1 2025.88 1928.54 110.74 o -4 1 1 2873.03 2902.06 151.83 o -3 1 1 4138.73 4098.47 213.57 o -2 1 1 2.90 -15.04 15.04 o -1 1 1 19815.85 20353.41 933.49 o 1 1 1 11548.11 12294.33 584.82 o 2 1 1 57.14 44.52 14.90 o 3 1 1 49741.06 53295.74 2290.08 o 4 1 1 3428.89 3427.37 153.70 o 5 1 1 1452.57 1430.37 77.61 o 6 1 1 1233.43 1270.94 80.86 o 7 1 1 6183.29 6028.71 294.94 o 8 1 1 943.00 930.59 122.45 o 9 1 1 726.55 643.23 135.88 o -9 2 1 1420.78 1438.98 162.55 o -8 2 1 143.40 197.22 80.40 o -7 2 1 2360.59 2202.20 121.78 o -6 2 1 71.55 61.96 53.54 o -5 2 1 13.87 0.29 27.64 o -4 2 1 25.39 4.80 22.61 o -3 2 1 27955.20 30008.72 1536.14 o -2 2 1 65.82 26.30 14.97 o -1 2 1 181.98 78.16 14.87 o 1 2 1 71.77 94.67 14.23 o 2 2 1 7.74 5.56 14.46 o 3 2 1 7849.03 8226.26 385.93 o 4 2 1 890.54 890.37 55.44 o 5 2 1 291.34 366.37 35.81 o 6 2 1 970.34 995.18 156.65 o 7 2 1 23.78 16.73 67.01 o 8 2 1 605.37 587.36 121.58 o 9 2 1 134.79 102.08 213.03 o -9 3 1 95.53 75.63 73.58 o -8 3 1 663.05 664.63 68.52 o -7 3 1 1485.47 1555.18 92.65 o -6 3 1 116.98 131.28 35.26 o -5 3 1 803.31 822.19 55.68 o -4 3 1 8.51 5.51 25.86 o -3 3 1 4782.98 4597.46 200.23 o -2 3 1 3176.01 3074.02 133.64 o -1 3 1 4728.57 4971.64 234.85 o 0 3 1 6.14 0.90 18.84 o 1 3 1 28349.38 28529.89 1356.71 o 2 3 1 3690.07 3515.52 166.98 o 3 3 1 14143.09 14097.06 603.39 o 4 3 1 164.80 92.62 54.96 o 5 3 1 7082.37 7093.38 310.26 o 6 3 1 441.56 425.47 75.71 o 7 3 1 3068.84 2925.86 154.60 o 8 3 1 624.96 772.39 73.69 o 9 3 1 937.72 1018.79 140.85 o -9 4 1 840.34 1082.05 148.19 o -8 4 1 234.70 366.33 60.40 o -7 4 1 2868.92 2659.59 139.50 o -6 4 1 114.07 139.27 35.21 o -5 4 1 1347.47 1404.45 75.77 o -4 4 1 32.51 27.81 21.55 o -3 4 1 12386.56 12592.47 536.73 o -2 4 1 215.02 203.10 21.14 o -1 4 1 3709.52 4131.81 195.52 o 0 4 1 168.56 176.98 25.27 o 1 4 1 2175.59 2317.69 113.36 o 2 4 1 1472.01 1511.37 89.99 o 3 4 1 2011.71 1988.76 92.09 o 4 4 1 2.86 -10.49 21.99 o 5 4 1 61.70 64.01 36.89 o 6 4 1 927.66 1002.68 64.32 o 7 4 1 42.38 101.78 44.54 o 8 4 1 1657.84 1698.55 156.85 o 9 4 1 26.85 203.99 110.70 o -9 5 1 3052.95 2609.56 204.47 o -8 5 1 21.31 100.76 66.09 o -7 5 1 3371.66 3524.36 180.76 o -6 5 1 223.89 274.52 38.17 o -5 5 1 997.33 971.66 57.08 o -4 5 1 172.32 158.54 23.98 o -3 5 1 6143.32 6201.46 294.21 o -2 5 1 3687.99 3753.33 165.28 o -1 5 1 4275.57 4354.33 190.12 o 0 5 1 42.38 32.26 16.90 o 1 5 1 14506.99 14330.34 684.22 o 2 5 1 2382.88 2241.03 113.05 o 3 5 1 5986.14 5832.43 285.31 o 4 5 1 283.42 415.95 56.89 o 5 5 1 7318.84 7105.85 289.86 o 6 5 1 1.94 -12.90 33.88 o 7 5 1 2825.72 2655.29 143.58 o 8 5 1 214.14 242.10 109.50 o 9 5 1 359.19 406.98 111.83 o -9 6 1 42.46 124.94 99.62 o -8 6 1 25.23 76.04 144.73 o -7 6 1 3.32 51.18 50.72 o -6 6 1 9.32 -9.93 41.36 o -5 6 1 348.57 349.86 41.20 o -4 6 1 223.67 677.62 270.07 o -3 6 1 56.05 49.74 21.14 o -2 6 1 10.85 0.52 19.78 o -1 6 1 706.29 719.47 37.93 o 0 6 1 132.91 110.16 20.59 o 1 6 1 49.87 73.06 19.24 o 2 6 1 534.64 549.25 42.38 o 3 6 1 87.91 96.53 25.41 o 4 6 1 686.55 734.71 69.88 o 5 6 1 769.90 880.45 64.96 o 6 6 1 36.37 28.71 61.49 o 7 6 1 46.72 -1.71 59.21 o 8 6 1 0.78 24.10 82.71 o 9 6 1 277.85 223.18 105.93 o -9 7 1 3541.66 3963.85 294.27 o -8 7 1 85.51 41.42 72.86 o -7 7 1 4781.95 4739.58 263.62 o -6 7 1 829.05 783.04 65.29 o -5 7 1 2207.69 2134.93 113.36 o -4 7 1 141.80 190.94 34.96 o -3 7 1 2117.63 2026.25 107.06 o -2 7 1 0.12 1.23 21.33 o -1 7 1 35205.21 36581.71 1740.05 o 0 7 1 18.87 -21.50 21.50 o 1 7 1 308.01 226.80 31.31 o 2 7 1 3.46 -36.08 37.25 o 3 7 1 15975.41 16149.51 771.07 o 4 7 1 303.41 318.17 40.90 o 5 7 1 5704.48 5507.12 274.54 o 6 7 1 121.06 129.46 46.91 o 7 7 1 3584.77 3346.53 221.09 o 8 7 1 3.04 59.68 80.68 o 9 7 1 437.43 272.75 127.10 o -9 8 1 766.26 732.65 122.91 o -8 8 1 0.05 3.52 76.12 o -7 8 1 1275.53 1311.25 97.09 o -6 8 1 9.69 -4.67 39.08 o -5 8 1 1453.25 1439.78 80.75 o -4 8 1 729.29 759.08 117.65 o -3 8 1 5832.89 5568.44 268.53 o -2 8 1 517.89 459.28 40.30 o -1 8 1 4377.40 4717.40 226.82 o 0 8 1 177.09 157.37 24.76 o 1 8 1 559.53 554.08 36.16 o 2 8 1 131.79 128.27 25.27 o 3 8 1 3416.69 3581.78 178.09 o 4 8 1 899.80 891.61 58.61 o 5 8 1 316.01 238.74 40.36 o 6 8 1 420.77 332.57 53.81 o 7 8 1 0.24 24.67 59.09 o 8 8 1 520.19 403.92 85.87 o 9 8 1 248.43 109.46 109.35 o -9 9 1 420.65 522.29 114.20 o -8 9 1 175.42 136.54 121.31 o -7 9 1 3554.11 3280.50 220.54 o -6 9 1 75.99 81.97 41.80 o -5 9 1 4322.04 4034.65 225.58 o -4 9 1 49.45 40.27 31.95 o -3 9 1 5067.50 4932.20 240.40 o -2 9 1 18.78 -20.03 25.06 o -1 9 1 19067.49 19558.27 932.41 o 0 9 1 1.08 -23.51 23.51 o 1 9 1 13153.74 13189.32 629.05 o 2 9 1 703.92 660.56 49.03 o 3 9 1 21051.16 21237.19 1013.56 o 4 9 1 78.02 82.84 30.66 o 5 9 1 4886.94 4502.39 249.88 o 6 9 1 587.04 590.94 64.31 o 7 9 1 4332.94 4180.41 274.87 o 8 9 1 946.17 954.18 141.81 o 9 9 1 1121.47 988.53 148.52 o -8 10 1 890.86 809.81 106.58 o -7 10 1 713.22 655.64 81.38 o -6 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