#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/25/2222575.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_2222575_Fobs loop_ _publ_author_name 'Boufas, Sihem' 'Mouas, Toma-Nardjes' 'B\'enard-Rocherull\'e, Patricia' _publ_section_title ; Bis(creatininium) tetrachloridocadmate(II) ; _journal_coeditor_code BT2978 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m930 _journal_page_last m931 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 79.476 _cell_angle_beta 85.438 _cell_angle_gamma 83.214 _cell_length_a 7.5203 _cell_length_b 7.6761 _cell_length_c 15.0757 _exptl_crystal_F_000 476.00 _reflns_d_resolution_high 0.7712 _[local]_cod_data_source_file bt2978Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.77 _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' 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 5381.06 4824.74 162.50 o 2 0 0 1280.55 1318.15 19.18 o 3 0 0 1122.88 1224.44 19.11 o 4 0 0 4014.54 4111.21 68.36 o 5 0 0 1.05 5.08 1.78 o 6 0 0 11.56 18.23 2.84 o 7 0 0 1404.35 1389.93 31.43 o 8 0 0 712.69 717.95 19.75 o 9 0 0 1978.87 1955.59 38.86 o -9 1 0 204.91 196.88 8.72 o -8 1 0 12.58 17.83 2.91 o -7 1 0 16.30 19.28 3.31 o -6 1 0 3753.25 3729.20 65.26 o -5 1 0 317.87 288.42 16.54 o -4 1 0 916.12 940.16 15.07 o -3 1 0 3830.91 3862.46 46.94 o -2 1 0 406.66 408.85 5.73 o -1 1 0 345.23 393.47 4.54 o 0 1 0 7.58 -0.46 1.89 o 1 1 0 33.79 20.67 1.74 o 2 1 0 8063.16 7943.54 130.04 o 3 1 0 12529.40 12331.11 178.69 o 4 1 0 10985.81 10473.77 170.36 o 5 1 0 2008.30 2027.19 35.81 o 6 1 0 206.69 183.35 7.37 o 7 1 0 136.05 138.22 6.68 o 8 1 0 14.10 20.14 3.46 o 9 1 0 8.07 6.83 2.75 o -9 2 0 612.86 611.54 16.67 o -8 2 0 103.93 116.33 6.44 o -7 2 0 760.84 778.35 18.09 o -6 2 0 2047.66 2103.04 39.32 o -5 2 0 65.74 65.71 3.13 o -4 2 0 675.79 657.88 10.71 o -3 2 0 11.93 22.37 3.10 o -2 2 0 2027.09 2063.07 27.81 o -1 2 0 385.69 445.10 6.04 o 0 2 0 16021.71 15380.93 212.86 o 1 2 0 8473.14 8022.28 134.68 o 2 2 0 2985.05 2854.16 44.41 o 3 2 0 2137.84 2077.10 42.36 o 4 2 0 428.66 436.82 11.61 o 5 2 0 1197.10 1125.91 21.88 o 6 2 0 298.41 293.98 10.64 o 7 2 0 1361.20 1341.59 37.88 o 8 2 0 999.49 947.26 29.93 o 9 2 0 7.33 12.52 3.08 o -8 3 0 135.91 136.28 7.73 o -7 3 0 965.10 1021.64 22.72 o -6 3 0 29.46 39.91 3.39 o -5 3 0 18.38 28.65 3.84 o -4 3 0 552.70 610.27 11.37 o -3 3 0 3991.90 4043.48 58.39 o -2 3 0 4910.10 4835.80 68.91 o -1 3 0 2209.48 2145.92 45.10 o 0 3 0 852.44 805.63 23.31 o 1 3 0 2964.01 3048.67 61.94 o 2 3 0 1900.89 1896.37 40.79 o 3 3 0 8.83 14.20 2.37 o 4 3 0 2281.88 2143.01 54.32 o 5 3 0 3355.77 3356.58 66.95 o 6 3 0 872.95 853.76 23.58 o 7 3 0 627.59 675.55 22.80 o 8 3 0 2.03 7.19 3.22 o 9 3 0 137.78 139.85 9.92 o -8 4 0 1763.74 1856.17 38.21 o -7 4 0 1070.68 1097.76 29.50 o -6 4 0 1549.71 1523.33 28.88 o -5 4 0 1296.48 1316.29 22.36 o -4 4 0 244.91 226.84 6.10 o -3 4 0 2710.86 2685.77 45.09 o -2 4 0 522.29 523.37 13.53 o -1 4 0 828.13 816.00 20.37 o 0 4 0 9383.63 9192.16 193.91 o 1 4 0 15509.17 14474.67 440.67 o 2 4 0 5785.47 5545.02 112.83 o 3 4 0 5314.21 5089.38 104.07 o 4 4 0 438.37 385.20 12.02 o 5 4 0 72.62 67.63 6.08 o 6 4 0 194.98 198.22 8.46 o 7 4 0 0.79 2.14 2.51 o 8 4 0 612.49 622.55 35.66 o 9 4 0 366.17 369.09 17.34 o -7 5 0 117.36 121.28 6.83 o -6 5 0 292.03 314.97 10.77 o -5 5 0 669.90 676.80 21.40 o -4 5 0 882.23 865.51 17.80 o -3 5 0 328.10 354.93 11.14 o -2 5 0 1568.71 1511.02 32.72 o -1 5 0 1471.62 1413.91 33.55 o 0 5 0 1495.51 1492.71 35.25 o 1 5 0 3830.89 3833.00 70.98 o 2 5 0 603.66 591.36 17.25 o 3 5 0 3089.57 2906.00 63.09 o 4 5 0 5267.27 5047.68 113.67 o 5 5 0 7006.29 6804.97 138.52 o 6 5 0 1192.61 1196.33 29.76 o 7 5 0 98.85 106.70 17.48 o 8 5 0 563.65 558.44 22.10 o -6 6 0 1261.51 1212.37 70.35 o -5 6 0 1783.12 1762.77 43.45 o -4 6 0 58.58 53.24 4.93 o -3 6 0 0.42 4.38 2.74 o -2 6 0 85.69 82.85 5.91 o -1 6 0 43.44 55.44 6.14 o 0 6 0 41.49 40.97 5.34 o 1 6 0 1797.44 1742.90 76.01 o 2 6 0 2698.65 2651.57 72.03 o 3 6 0 2515.30 2374.45 65.48 o 4 6 0 1247.13 1202.45 37.88 o 5 6 0 218.69 223.47 12.45 o 6 6 0 1019.45 1070.15 46.90 o 7 6 0 1104.03 1098.42 35.15 o 8 6 0 666.85 695.60 26.28 o -6 7 0 341.81 298.08 28.06 o -5 7 0 271.41 300.59 20.17 o -4 7 0 49.47 62.95 10.24 o -3 7 0 260.51 242.39 12.74 o -2 7 0 293.55 283.99 14.03 o -1 7 0 1635.17 1504.01 46.84 o 0 7 0 39.64 37.38 6.55 o 1 7 0 168.08 174.72 12.29 o 2 7 0 1239.51 1187.06 39.40 o 3 7 0 15.25 15.63 7.35 o 4 7 0 17.92 16.30 5.03 o 5 7 0 919.23 955.10 33.35 o 6 7 0 2469.67 2483.81 95.51 o 7 7 0 277.01 294.74 15.55 o -4 8 0 1557.82 1554.75 80.11 o -3 8 0 531.20 508.25 30.16 o -2 8 0 893.10 937.62 31.09 o -1 8 0 284.44 277.49 16.89 o 0 8 0 131.61 156.74 12.59 o 1 8 0 100.59 81.61 9.56 o 2 8 0 1473.28 1516.63 59.37 o 3 8 0 2218.59 2342.46 68.93 o 4 8 0 533.79 520.27 23.76 o 5 8 0 1221.59 1234.61 55.41 o 6 8 0 293.77 347.59 24.20 o -2 9 0 55.08 58.27 8.66 o -1 9 0 1376.19 1362.74 47.85 o 0 9 0 1185.98 1107.59 41.32 o 1 9 0 885.19 857.36 34.79 o 2 9 0 1255.77 1337.54 46.95 o 3 9 0 54.98 47.14 8.78 o 4 9 0 338.00 351.81 20.27 o -4 -9 1 690.89 725.32 31.06 o -3 -9 1 878.32 914.56 36.16 o -2 -9 1 50.28 67.72 10.12 o -1 -9 1 0.74 7.11 5.38 o 0 -9 1 27.16 46.55 9.06 o 1 -9 1 235.67 218.75 24.99 o 2 -9 1 152.51 149.77 19.77 o -6 -8 1 2255.50 2370.55 113.97 o -5 -8 1 2062.61 2119.70 85.36 o -4 -8 1 745.27 752.67 30.19 o -3 -8 1 18.64 16.84 5.60 o -2 -8 1 844.70 846.01 32.75 o -1 -8 1 1404.37 1330.27 44.82 o 0 -8 1 470.20 464.52 22.21 o 1 -8 1 104.42 96.84 28.65 o 2 -8 1 19.90 17.25 5.42 o 3 -8 1 153.24 159.45 17.94 o 4 -8 1 283.68 267.40 21.88 o -7 -7 1 0.67 6.13 3.63 o -6 -7 1 70.25 77.44 7.92 o -5 -7 1 138.06 141.84 11.18 o -4 -7 1 334.80 342.06 17.62 o -3 -7 1 4123.34 4219.17 110.49 o -2 -7 1 8249.16 8164.76 201.20 o -1 -7 1 1689.46 1760.89 55.24 o 0 -7 1 986.55 1001.08 34.95 o 1 -7 1 151.70 161.24 11.81 o 2 -7 1 1178.08 1131.23 34.06 o 3 -7 1 293.44 304.13 14.61 o 4 -7 1 309.79 315.78 21.33 o 5 -7 1 241.85 236.77 18.31 o -8 -6 1 1363.72 1417.91 43.89 o -7 -6 1 149.08 164.80 20.88 o -6 -6 1 982.58 1008.63 32.28 o -5 -6 1 1520.33 1506.94 53.28 o -4 -6 1 180.20 177.48 11.46 o -3 -6 1 1.75 2.46 3.91 o -2 -6 1 394.34 363.14 16.72 o -1 -6 1 1659.30 1662.84 49.14 o 0 -6 1 3996.87 3816.14 82.26 o 1 -6 1 6138.87 5868.66 121.96 o 2 -6 1 2063.19 2108.55 53.59 o 3 -6 1 628.09 614.50 23.42 o 4 -6 1 126.29 130.23 8.99 o 5 -6 1 289.22 284.84 13.61 o 6 -6 1 17.88 21.27 6.46 o -8 -5 1 486.67 494.45 33.40 o -7 -5 1 144.01 142.91 9.80 o -6 -5 1 213.30 197.92 10.87 o -5 -5 1 624.14 640.76 21.43 o -4 -5 1 643.95 644.84 18.72 o -3 -5 1 1203.63 1153.24 28.91 o -2 -5 1 3896.30 3651.43 93.25 o -1 -5 1 1090.33 1092.13 23.72 o 0 -5 1 1466.33 1506.23 35.65 o 1 -5 1 0.97 6.54 4.01 o 2 -5 1 912.69 929.37 26.38 o 3 -5 1 1889.32 1857.99 39.00 o 4 -5 1 1294.01 1263.40 24.02 o 5 -5 1 2550.84 2510.45 50.00 o 6 -5 1 581.30 615.66 16.69 o 7 -5 1 49.74 59.60 6.81 o -9 -4 1 79.01 102.37 12.51 o -8 -4 1 177.91 198.42 11.67 o -7 -4 1 39.47 54.42 10.31 o -6 -4 1 254.78 261.83 8.77 o -5 -4 1 3908.78 3866.09 68.90 o -4 -4 1 2172.04 2094.44 46.27 o -3 -4 1 1168.39 1110.61 26.87 o -2 -4 1 323.68 334.53 16.27 o -1 -4 1 3304.19 3165.16 58.42 o 0 -4 1 3025.45 2928.74 62.13 o 1 -4 1 50.28 74.60 5.77 o 2 -4 1 4257.95 4270.18 80.51 o 3 -4 1 306.30 293.58 7.81 o 4 -4 1 70.66 73.89 3.54 o 5 -4 1 673.71 710.44 17.32 o 6 -4 1 132.48 135.94 6.42 o 7 -4 1 362.11 368.95 12.02 o 8 -4 1 679.36 718.79 21.14 o -9 -3 1 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-2 1 70.30 80.08 4.11 o 7 -2 1 206.36 213.94 7.60 o 8 -2 1 1.76 6.24 3.09 o 9 -2 1 273.05 283.94 10.22 o -9 -1 1 363.01 350.11 13.18 o -8 -1 1 2199.48 2245.39 48.55 o -7 -1 1 2184.46 2089.73 55.20 o -6 -1 1 764.90 759.08 18.21 o -5 -1 1 41.41 51.00 2.97 o -4 -1 1 2156.88 2112.70 37.11 o -3 -1 1 4084.63 3800.96 63.52 o -2 -1 1 168.13 144.76 3.58 o -1 -1 1 9998.44 9315.74 153.01 o 0 -1 1 6850.17 6009.85 165.69 o 1 -1 1 6811.43 7062.98 80.24 o 2 -1 1 3496.28 3616.43 38.39 o 3 -1 1 92.80 79.93 2.16 o 4 -1 1 7073.93 7004.16 96.28 o 5 -1 1 4400.65 4354.83 68.09 o 6 -1 1 3853.83 3863.13 59.95 o 7 -1 1 188.49 195.34 6.88 o 8 -1 1 251.32 243.48 8.43 o 9 -1 1 536.72 549.30 14.94 o -9 0 1 0.49 4.59 2.34 o -8 0 1 354.43 326.09 12.03 o -7 0 1 90.27 81.42 5.56 o -6 0 1 99.71 104.67 6.40 o -5 0 1 281.38 272.57 11.05 o -4 0 1 2654.76 2621.39 44.99 o -3 0 1 1800.80 1703.93 26.40 o -2 0 1 2.58 7.74 3.47 o -1 0 1 522.93 517.64 26.08 o 1 0 1 991.97 1095.44 63.18 o 2 0 1 8393.27 8220.78 140.73 o 3 0 1 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1431.76 1454.77 27.56 o -2 4 1 98.86 81.23 3.55 o -1 4 1 7.74 37.86 8.56 o 0 4 1 393.09 453.11 11.15 o 1 4 1 134.85 175.20 11.51 o 2 4 1 1470.63 1492.04 33.98 o 3 4 1 1113.67 1081.47 25.84 o 4 4 1 3648.76 3540.80 73.62 o 5 4 1 6049.15 5843.57 117.70 o 6 4 1 703.37 700.39 22.96 o 7 4 1 921.44 890.74 28.33 o 8 4 1 225.83 215.08 11.83 o 9 4 1 898.39 946.62 38.28 o -7 5 1 1089.56 1100.14 28.93 o -6 5 1 2036.93 2107.26 43.70 o -5 5 1 1404.67 1439.44 27.65 o -4 5 1 974.86 978.24 19.72 o -3 5 1 1118.76 1088.42 21.17 o -2 5 1 2.98 4.35 1.85 o -1 5 1 1027.98 1058.34 26.38 o 0 5 1 3.56 16.87 3.17 o 1 5 1 491.18 449.68 17.55 o 2 5 1 1475.89 1437.85 34.17 o 3 5 1 579.08 582.60 16.95 o 4 5 1 3279.01 3167.30 67.92 o 5 5 1 126.86 126.46 7.53 o 6 5 1 763.05 740.83 52.35 o 7 5 1 479.56 522.82 18.82 o 8 5 1 1203.03 1263.98 42.39 o -7 6 1 0.89 1.04 5.40 o -6 6 1 238.89 250.59 30.22 o -5 6 1 257.10 246.86 10.84 o -4 6 1 1752.24 1792.32 38.98 o -3 6 1 292.75 268.85 10.23 o -2 6 1 3800.62 3782.99 74.34 o -1 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