#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:13:35 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180833 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/64/2016454.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_2016454_Fobs loop_ _publ_author_name 'Schlueter, John A.' 'Geiser, Urs' 'Funk, Kylee A.' _publ_section_title ; KCd~2~[N(CN)~2~]~5~(H~2~O)~4~: an enmeshed honeycomb grid ; _journal_coeditor_code SK3182 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i9 _journal_page_last i11 _journal_volume 64 _journal_year 2008 _space_group_IT_number 121 _symmetry_space_group_name_Hall 'I -4 2' _symmetry_space_group_name_H-M 'I -4 2 m' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.8540 _cell_length_b 11.8540 _cell_length_c 15.1708 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.7502 _cod_data_source_file sk3182Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KCd2(DCA)5(H2O)4, RT, FACE and SADABS Corr. in I-42m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 463.73 _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' '-x, y, -z' 'x, -y, -z' '-y, x, -z' 'y, -x, -z' 'y, x, z' '-y, -x, z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' '-y+1/2, -x+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 1 0 1573.97 1703.67 16.20 o 0 2 0 92512.89 91194.66 2296.92 o 2 2 0 101773.95 110391.76 1052.01 o 1 3 0 3272.67 3961.94 28.61 o 3 3 0 2843.36 2931.14 30.47 o 0 4 0 29204.69 27188.13 328.03 o 2 4 0 23917.77 21534.48 141.03 o 4 4 0 155517.06 166554.45 1759.11 o 1 5 0 25845.85 25445.83 195.54 o 3 5 0 2468.98 2316.01 16.50 o 5 5 0 10441.91 10777.91 100.84 o 0 6 0 42595.41 42597.26 566.17 o 2 6 0 91534.91 92629.41 1170.78 o 4 6 0 43148.44 43120.40 294.17 o 6 6 0 38548.30 37956.89 346.81 o 1 7 0 57.90 106.94 3.48 o 3 7 0 2503.42 2571.82 18.70 o 5 7 0 1220.01 1166.50 10.48 o 7 7 0 494.27 507.82 8.44 o 0 8 0 43320.99 42711.46 486.06 o 2 8 0 30583.11 29818.46 208.56 o 4 8 0 33534.01 32751.05 228.65 o 6 8 0 6255.56 6423.38 50.71 o 8 8 0 18467.53 18512.78 207.01 o 1 9 0 269.12 284.16 4.82 o 3 9 0 575.83 623.00 8.38 o 5 9 0 3045.07 3016.44 27.48 o 7 9 0 115.06 95.98 4.20 o 9 9 0 88.77 86.55 7.12 o 0 10 0 6659.43 6497.13 108.24 o 2 10 0 25020.75 24061.07 168.31 o 4 10 0 14319.37 13671.45 102.58 o 6 10 0 15167.96 14828.52 106.49 o 8 10 0 6806.54 6835.93 68.48 o 10 10 0 10087.19 9584.36 266.39 o 1 11 0 1468.74 1325.70 15.59 o 3 11 0 1.42 6.90 2.05 o 5 11 0 30.70 37.62 2.85 o 7 11 0 257.66 269.85 6.55 o 9 11 0 255.67 253.37 12.55 o 0 12 0 10459.68 10086.10 104.85 o 2 12 0 7360.48 7303.41 55.29 o 4 12 0 13451.72 13134.66 100.43 o 6 12 0 4397.23 4440.90 39.60 o 8 12 0 5498.10 5713.36 64.21 o 1 13 0 9.64 30.27 2.70 o 3 13 0 126.35 140.73 5.00 o 5 13 0 200.02 165.54 5.45 o 7 13 0 172.62 163.18 6.96 o 0 14 0 5917.98 6041.55 67.71 o 2 14 0 7801.84 7646.57 64.76 o 4 14 0 2617.35 2605.62 26.56 o 6 14 0 4620.65 4793.15 45.67 o 1 15 0 46.60 45.94 4.11 o 3 15 0 206.11 215.86 8.63 o 0 1 1 83.14 151.94 2.00 o -1 2 1 777.41 884.14 7.06 o 1 2 1 776.66 893.66 6.43 o -2 3 1 33737.47 34186.59 360.69 o 0 3 1 1401.74 1286.86 13.47 o 2 3 1 33702.91 33955.20 382.81 o -3 4 1 911.87 1002.78 7.25 o -1 4 1 16478.60 16668.42 107.77 o 1 4 1 16485.51 16671.46 129.96 o 3 4 1 906.95 990.73 8.12 o -4 5 1 487.99 477.20 4.71 o -2 5 1 445.66 448.71 7.66 o 0 5 1 146.51 153.13 2.37 o 2 5 1 446.51 451.49 4.42 o 4 5 1 487.65 481.29 4.88 o -5 6 1 113.48 129.44 3.29 o -3 6 1 1371.23 1338.91 11.32 o -1 6 1 543.93 589.29 6.03 o 1 6 1 545.33 601.42 5.45 o 3 6 1 1365.35 1339.35 10.53 o 5 6 1 116.17 123.07 2.67 o -6 7 1 160.10 128.93 3.54 o -4 7 1 256.08 257.77 4.41 o -2 7 1 5029.48 4982.34 35.67 o 0 7 1 279.40 261.97 4.77 o 2 7 1 5053.79 5048.96 34.21 o 4 7 1 256.87 261.64 3.64 o 6 7 1 156.07 128.87 3.03 o -7 8 1 255.66 250.54 4.05 o -5 8 1 484.13 472.09 5.65 o -3 8 1 482.05 529.22 5.91 o -1 8 1 419.80 463.00 6.41 o 1 8 1 419.17 461.91 7.75 o 3 8 1 479.45 530.75 7.32 o 5 8 1 489.23 490.17 6.69 o 7 8 1 257.89 262.85 5.04 o -8 9 1 120.69 129.25 5.34 o -6 9 1 1137.70 1118.76 12.07 o -4 9 1 206.35 177.60 4.20 o -2 9 1 888.78 782.69 8.74 o 0 9 1 760.58 810.59 14.05 o 2 9 1 900.31 835.52 9.43 o 4 9 1 201.48 183.58 4.66 o 6 9 1 1129.76 1143.83 12.96 o 8 9 1 123.03 134.97 6.37 o -9 10 1 13.89 15.68 3.80 o -7 10 1 51.92 54.37 4.97 o -5 10 1 534.06 553.50 7.44 o -3 10 1 73.87 67.50 2.90 o -1 10 1 150.01 151.59 4.09 o 1 10 1 149.55 144.26 4.32 o 3 10 1 75.05 71.97 3.89 o 5 10 1 534.31 541.97 8.77 o 7 10 1 51.94 49.35 3.34 o 9 10 1 14.86 7.77 4.19 o -10 11 1 59.68 85.50 9.32 o -8 11 1 81.89 70.68 4.06 o -6 11 1 180.47 185.95 5.20 o -4 11 1 836.31 776.28 9.45 o -2 11 1 77.52 82.49 3.22 o 0 11 1 10.57 7.12 1.82 o 2 11 1 78.25 90.03 4.10 o 4 11 1 828.60 791.47 11.34 o 6 11 1 181.22 186.05 5.49 o 8 11 1 83.36 78.90 4.96 o 10 11 1 59.20 71.71 8.88 o -9 12 1 30.87 28.13 6.12 o -7 12 1 281.07 280.38 7.01 o -5 12 1 58.89 66.21 3.70 o -3 12 1 116.18 104.52 4.10 o -1 12 1 25.83 25.01 5.25 o 1 12 1 25.79 18.92 3.10 o 3 12 1 117.31 100.02 4.14 o 5 12 1 58.75 58.82 3.45 o 7 12 1 277.69 285.39 8.90 o 9 12 1 30.50 37.30 7.20 o -8 13 1 50.86 42.72 6.65 o -6 13 1 133.24 132.35 5.11 o -4 13 1 239.75 219.11 5.93 o -2 13 1 226.88 223.52 5.68 o 0 13 1 23.43 24.51 2.59 o 2 13 1 226.36 225.88 5.72 o 4 13 1 242.21 238.85 5.90 o 6 13 1 136.64 139.55 5.18 o 8 13 1 51.48 56.65 6.33 o -7 14 1 42.10 39.73 9.09 o -5 14 1 2.60 2.44 2.88 o -3 14 1 54.37 38.07 3.40 o -1 14 1 93.58 74.91 4.04 o 1 14 1 93.38 72.81 4.24 o 3 14 1 55.13 38.93 4.21 o 5 14 1 2.58 1.11 2.92 o 7 14 1 41.77 49.07 6.24 o -4 15 1 21.35 11.91 4.96 o -2 15 1 115.99 112.06 5.38 o 0 15 1 356.03 377.18 8.79 o 2 15 1 114.15 116.65 5.40 o 4 15 1 21.44 11.24 5.06 o 0 0 2 110082.18 108748.31 4480.11 o -1 1 2 610.31 723.35 11.93 o 1 1 2 596.66 723.72 10.77 o -2 2 2 214965.02 207475.77 3163.98 o 0 2 2 68544.62 69767.38 511.58 o 2 2 2 215049.42 208228.86 3515.00 o -3 3 2 9354.04 9312.14 85.36 o -1 3 2 11388.54 11450.35 86.07 o 1 3 2 11344.69 11405.11 72.77 o 3 3 2 9396.88 9424.50 90.83 o -4 4 2 99092.84 102483.39 1690.80 o -2 4 2 59158.07 60443.79 408.40 o 0 4 2 67813.30 64875.35 1042.87 o 2 4 2 59193.88 60546.61 553.32 o 4 4 2 99194.04 100305.91 989.45 o -5 5 2 1210.59 1231.37 12.11 o -3 5 2 240.74 267.33 4.98 o -1 5 2 3837.14 3977.72 28.16 o 1 5 2 3835.69 3999.09 28.51 o 3 5 2 247.20 272.93 5.12 o 5 5 2 1221.68 1253.17 14.38 o -6 6 2 39791.05 39311.51 306.33 o -4 6 2 25335.35 25225.35 159.19 o -2 6 2 59844.21 59112.80 391.39 o 0 6 2 35438.69 34020.56 226.97 o 2 6 2 59832.61 59463.66 481.34 o 4 6 2 25314.04 25052.75 158.48 o 6 6 2 39794.22 39331.81 361.72 o -7 7 2 133.40 147.86 5.00 o -5 7 2 1679.64 1703.50 12.72 o -3 7 2 1655.66 1605.06 12.45 o -1 7 2 3707.00 3911.82 28.25 o 1 7 2 3691.17 3867.87 31.01 o 3 7 2 1653.79 1626.97 13.34 o 5 7 2 1666.94 1685.78 13.76 o 7 7 2 136.76 151.58 5.19 o -8 8 2 17146.55 17448.11 214.28 o -6 8 2 15080.59 14741.82 95.84 o -4 8 2 30219.09 29164.67 186.36 o -2 8 2 23894.99 23816.78 175.59 o 0 8 2 65299.81 64082.46 463.57 o 2 8 2 23825.91 23770.25 185.23 o 4 8 2 30181.00 29214.94 227.85 o 6 8 2 15116.72 14660.71 111.58 o 8 8 2 17115.22 16954.22 221.04 o -9 9 2 372.54 381.40 20.34 o -7 9 2 444.65 476.84 8.50 o -5 9 2 1393.54 1342.28 12.39 o -3 9 2 1036.69 1011.88 9.94 o -1 9 2 134.99 140.34 4.92 o 1 9 2 135.21 137.76 5.48 o 3 9 2 1030.53 1011.44 12.31 o 5 9 2 1404.24 1360.07 14.64 o 7 9 2 446.85 478.13 8.75 o 9 9 2 372.49 355.32 16.95 o -10 10 2 5661.21 5582.98 401.86 o -8 10 2 4621.59 4704.10 54.54 o -6 10 2 15501.39 15697.85 122.24 o -4 10 2 10836.89 10962.72 81.79 o -2 10 2 20953.21 20450.06 143.11 o 0 10 2 14442.75 13965.30 110.09 o 2 10 2 20935.02 20431.87 169.68 o 4 10 2 10868.73 10865.89 93.79 o 6 10 2 15499.91 15603.21 125.40 o 8 10 2 4620.04 4702.60 60.98 o 10 10 2 5654.43 5817.31 175.82 o -9 11 2 127.71 112.56 7.71 o -7 11 2 453.41 450.99 8.42 o -5 11 2 321.00 350.52 6.50 o -3 11 2 495.67 476.77 7.37 o -1 11 2 379.59 440.20 6.70 o 1 11 2 377.01 439.03 7.85 o 3 11 2 500.81 490.38 8.48 o 5 11 2 322.07 348.68 7.28 o 7 11 2 456.13 457.89 10.71 o 9 11 2 125.36 136.46 13.04 o -8 12 2 6071.20 6177.20 78.28 o -6 12 2 5706.92 5468.77 47.51 o -4 12 2 12286.58 12247.98 96.42 o -2 12 2 6337.02 6146.49 49.29 o 0 12 2 11830.41 11446.95 92.11 o 2 12 2 6361.26 6252.08 56.78 o 4 12 2 12276.43 12202.28 105.70 o 6 12 2 5708.91 5536.20 59.93 o 8 12 2 6075.41 6227.70 89.59 o 10 12 2 2660.31 2734.80 88.46 o -7 13 2 36.95 45.93 4.33 o -5 13 2 87.02 90.31 4.24 o -3 13 2 283.49 275.20 6.96 o -1 13 2 459.33 457.84 8.32 o 1 13 2 463.82 466.20 8.39 o 3 13 2 284.11 269.22 6.23 o 5 13 2 85.80 86.00 4.22 o 7 13 2 35.72 46.30 5.20 o -6 14 2 4442.72 4474.98 50.48 o -4 14 2 2828.62 2848.47 28.70 o -2 14 2 6333.38 6295.51 54.58 o 0 14 2 4235.43 4266.84 39.24 o 2 14 2 6331.44 6244.29 54.44 o 4 14 2 2825.56 2921.78 28.84 o 6 14 2 4440.93 4543.11 48.95 o -3 15 2 102.39 103.27 6.35 o -1 15 2 65.63 75.49 4.36 o 1 15 2 65.21 78.12 4.37 o 3 15 2 101.97 97.01 7.52 o 0 1 3 515.48 498.18 4.59 o -1 2 3 1008.84 1098.02 11.17 o 1 2 3 1010.38 1123.02 8.53 o -2 3 3 4577.06 4813.00 37.86 o 0 3 3 98.59 116.38 2.51 o 2 3 3 4564.90 4769.14 31.05 o -3 4 3 423.06 468.66 5.45 o -1 4 3 187.52 186.83 2.99 o 1 4 3 186.86 179.68 2.45 o 3 4 3 419.47 470.07 4.83 o -4 5 3 2829.04 2904.42 24.43 o -2 5 3 299.11 335.34 4.28 o 0 5 3 344.50 380.48 5.48 o 2 5 3 296.33 339.12 3.58 o 4 5 3 2816.39 2886.55 19.27 o -5 6 3 325.66 360.69 4.47 o -3 6 3 1603.48 1579.05 12.55 o -1 6 3 1954.47 2095.16 16.79 o 1 6 3 1957.04 2067.17 17.66 o 3 6 3 1609.63 1574.77 12.23 o 5 6 3 321.52 358.65 4.11 o -6 7 3 340.91 356.68 4.87 o -4 7 3 761.81 728.38 7.41 o -2 7 3 4981.42 5201.53 39.15 o 0 7 3 223.10 236.28 4.04 o 2 7 3 5006.00 5270.23 41.10 o 4 7 3 771.47 740.68 7.80 o 6 7 3 337.32 347.13 5.06 o -7 8 3 137.68 148.62 4.28 o -5 8 3 27.48 25.60 2.29 o -3 8 3 2.98 2.60 1.35 o -1 8 3 389.62 350.09 5.31 o 1 8 3 388.94 350.06 5.63 o 3 8 3 2.97 6.03 1.81 o 5 8 3 26.75 22.32 2.21 o 7 8 3 137.19 154.12 5.06 o -8 9 3 248.49 263.88 6.98 o -6 9 3 566.77 584.89 7.81 o -4 9 3 113.97 93.52 3.18 o -2 9 3 462.53 470.51 7.44 o 0 9 3 682.87 642.14 8.52 o 2 9 3 470.32 481.46 7.16 o 4 9 3 117.73 101.96 3.51 o 6 9 3 559.73 582.37 8.44 o 8 9 3 249.64 275.69 8.92 o -9 10 3 12.62 10.06 4.27 o -7 10 3 234.85 263.76 7.08 o -5 10 3 33.77 40.45 2.70 o -3 10 3 13.84 18.80 2.56 o -1 10 3 292.09 281.21 6.06 o 1 10 3 291.38 278.68 5.65 o 3 10 3 14.35 14.78 2.20 o 5 10 3 33.63 39.25 2.75 o 7 10 3 237.59 267.96 7.39 o 9 10 3 13.26 14.49 3.46 o -10 11 3 48.44 68.61 8.34 o -8 11 3 57.17 56.67 4.31 o -6 11 3 200.26 214.85 5.79 o -4 11 3 346.81 371.07 6.96 o -2 11 3 475.42 458.08 8.54 o 0 11 3 213.54 229.80 5.99 o 2 11 3 469.30 444.70 7.93 o 4 11 3 342.03 376.71 7.41 o 6 11 3 201.69 207.59 6.18 o 8 11 3 58.29 55.40 5.87 o 10 11 3 47.99 62.20 6.50 o -9 12 3 74.19 73.27 6.43 o -7 12 3 56.23 53.64 4.50 o -5 12 3 132.97 122.99 4.70 o -3 12 3 24.99 18.05 2.69 o -1 12 3 12.32 10.67 2.58 o 1 12 3 12.27 9.26 2.63 o 3 12 3 25.45 15.37 2.69 o 5 12 3 134.68 127.03 5.53 o 7 12 3 55.44 53.04 4.62 o 9 12 3 73.09 72.19 7.24 o -8 13 3 61.67 54.71 10.21 o -6 13 3 63.99 74.24 4.53 o -4 13 3 216.91 211.05 5.96 o -2 13 3 351.41 366.65 7.42 o 0 13 3 21.36 10.07 2.47 o 2 13 3 345.42 361.24 9.74 o 4 13 3 216.95 212.50 7.30 o 6 13 3 65.42 80.90 7.06 o 8 13 3 62.00 54.94 11.17 o -5 14 3 11.45 6.20 2.92 o -3 14 3 36.85 35.78 3.39 o -1 14 3 17.64 8.57 2.94 o 1 14 3 17.79 13.13 3.11 o 3 14 3 37.34 26.86 3.82 o 5 14 3 11.05 1.31 3.32 o -4 15 3 94.33 96.46 11.38 o -2 15 3 127.25 120.84 7.21 o 0 15 3 135.71 132.57 6.04 o 2 15 3 128.46 129.51 10.16 o 4 15 3 96.12 120.84 12.56 o 0 0 4 84582.30 86188.05 1850.34 o -1 1 4 7554.57 7513.71 100.08 o 1 1 4 7544.34 7550.22 77.61 o -2 2 4 84014.70 82292.68 1520.70 o 0 2 4 52945.68 52196.60 381.54 o 2 2 4 84376.03 82497.77 758.43 o -3 3 4 7842.81 8219.46 99.70 o -1 3 4 23783.99 24538.71 178.04 o 1 3 4 23629.21 24193.56 171.35 o 3 3 4 7746.91 8067.45 89.89 o -4 4 4 77279.30 77300.84 1079.79 o -2 4 4 66970.98 66830.02 509.16 o 0 4 4 130953.49 134006.03 1141.81 o 2 4 4 66996.78 67753.69 643.73 o 4 4 4 77419.34 76603.75 856.42 o -5 5 4 10902.58 11247.12 137.21 o -3 5 4 2128.03 2124.11 18.45 o -1 5 4 7187.70 7243.23 57.37 o 1 5 4 7230.49 7306.85 50.46 o 3 5 4 2123.57 2094.42 15.39 o 5 5 4 10960.28 11153.02 92.70 o -6 6 4 38844.98 38482.87 464.50 o -4 6 4 18140.44 17935.83 137.44 o -2 6 4 51376.03 50847.81 354.68 o 0 6 4 41279.93 41547.64 303.60 o 2 6 4 51336.77 51210.84 374.24 o 4 6 4 18065.12 17749.96 116.44 o 6 6 4 38877.64 39081.16 315.16 o -7 7 4 1348.62 1258.57 21.04 o -5 7 4 1042.65 1040.69 11.85 o -3 7 4 3097.52 3029.71 25.33 o -1 7 4 1677.14 1705.27 15.36 o 1 7 4 1681.16 1677.89 15.32 o 3 7 4 3114.61 3043.64 25.27 o 5 7 4 1036.27 1051.46 10.00 o 7 7 4 1362.21 1259.71 17.76 o -8 8 4 18736.41 18496.95 266.13 o -6 8 4 18735.00 18590.28 142.69 o -4 8 4 18437.45 18265.57 151.24 o -2 8 4 13329.24 12969.88 97.78 o 0 8 4 43190.08 43117.31 315.64 o 2 8 4 13278.90 13019.88 102.14 o 4 8 4 18416.67 18573.30 137.39 o 6 8 4 18771.74 18801.29 147.49 o 8 8 4 18756.81 18657.56 364.85 o -9 9 4 816.53 809.41 25.44 o -7 9 4 1329.47 1305.28 16.59 o -5 9 4 560.66 554.50 10.29 o -3 9 4 2327.80 2220.92 22.73 o -1 9 4 1707.11 1692.07 19.08 o 1 9 4 1708.57 1680.70 16.99 o 3 9 4 2305.08 2268.08 21.52 o 5 9 4 560.73 560.54 9.06 o 7 9 4 1316.62 1274.70 17.78 o 9 9 4 818.21 843.67 30.57 o -10 10 4 4891.89 5246.53 111.06 o -8 10 4 4923.30 4730.00 56.20 o -6 10 4 12717.32 12626.71 122.62 o -4 10 4 10143.88 9717.80 89.42 o -2 10 4 24831.70 23863.00 204.85 o 0 10 4 16155.59 15683.39 131.04 o 2 10 4 24819.48 23982.28 187.70 o 4 10 4 10159.01 9839.66 80.01 o 6 10 4 12694.73 12781.07 115.45 o 8 10 4 4911.11 4974.06 71.38 o 10 10 4 4894.99 5193.58 144.47 o -9 11 4 135.84 135.08 9.78 o -7 11 4 1022.56 996.94 15.75 o -5 11 4 947.96 862.39 13.13 o -3 11 4 885.65 866.26 13.31 o -1 11 4 603.92 610.05 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