#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/49/2104942.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_2104942_Fobs loop_ _publ_author_name 'Gagor, Anna' 'Wa\'skowska, Alicja' 'Czapla, Zbigniew' 'Dacko, Slawomir' _publ_section_title ; Structural phase transitions in tetra(isopropylammonium) decachlorotricadmate(II), [(CH~3~)~2~CHNH~3~]~4~Cd~3~Cl~10~, crystal with a two-dimensional cadmium(II) halide network ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 122 _journal_page_last 129 _journal_volume 67 _journal_year 2011 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.3918 _cell_length_b 22.0135 _cell_length_c 19.3938 _exptl_crystal_F_000 1816.00 _reflns_d_resolution_high 0.8200 _[local]_cod_data_source_file kd5047P212121sup4.hkl _[local]_cod_data_source_block P212121 #BEGIN Tags that were not found in dictionaries: _shelx_title ' p222 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 590.70 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 4 0 0 348930.50 333366.91 1191.56 o 6 0 0 25275.22 25756.31 434.59 o 8 0 0 18626.76 19268.21 700.35 o 2 1 0 2577.03 2925.87 153.06 o 3 1 0 56.36 52.75 39.12 o 4 1 0 10764.06 10688.35 164.27 o 5 1 0 40.25 44.97 72.54 o 6 1 0 2013.00 2174.35 134.81 o 7 1 0 52.70 71.85 119.27 o 8 1 0 2056.63 2334.48 306.68 o 9 1 0 99.15 111.24 206.55 o 1 2 0 682.12 629.92 92.23 o 2 2 0 19336.79 20140.04 208.02 o 3 2 0 0.32 27.40 41.24 o 4 2 0 125388.86 123965.83 647.89 o 5 2 0 111.63 68.78 74.74 o 6 2 0 17908.71 17536.81 281.44 o 7 2 0 9.52 42.96 142.90 o 8 2 0 10885.58 10834.25 337.30 o 1 3 0 0.21 43.17 120.68 o 2 3 0 1891.42 2105.67 87.57 o 3 3 0 35.28 44.87 46.90 o 4 3 0 17017.79 17805.12 171.86 o 5 3 0 10.81 67.49 74.69 o 6 3 0 1969.90 2187.81 136.16 o 7 3 0 13.87 152.80 141.27 o 8 3 0 6773.21 7234.07 291.23 o 1 4 0 604.92 661.50 103.99 o 2 4 0 25120.84 26028.21 229.99 o 3 4 0 64.86 74.15 47.91 o 4 4 0 4319.80 4270.38 95.89 o 5 4 0 313.34 222.41 65.51 o 6 4 0 8365.76 8354.89 236.02 o 7 4 0 92.14 54.53 132.07 o 8 4 0 428.31 593.90 165.16 o 1 5 0 191.91 217.66 119.04 o 2 5 0 3011.36 3181.20 87.11 o 3 5 0 15.39 54.20 46.98 o 4 5 0 11688.90 10940.43 155.01 o 5 5 0 132.99 93.95 84.82 o 6 5 0 82.82 176.74 122.14 o 7 5 0 72.25 68.16 132.15 o 8 5 0 3484.45 3894.86 279.74 o 0 6 0 96482.81 102057.24 1063.60 o 1 6 0 510.93 473.35 99.60 o 2 6 0 14963.95 15977.44 178.51 o 3 6 0 312.00 276.62 45.63 o 4 6 0 19207.98 18967.59 204.64 o 5 6 0 50.67 146.30 85.23 o 6 6 0 3039.72 2975.87 171.22 o 7 6 0 44.38 81.21 147.01 o 8 6 0 962.88 986.85 207.81 o 1 7 0 1049.97 787.21 99.36 o 2 7 0 20.39 84.66 68.12 o 3 7 0 51.77 89.92 51.95 o 4 7 0 6546.76 6592.05 133.05 o 5 7 0 84.05 94.35 89.73 o 6 7 0 229.89 399.03 124.87 o 7 7 0 196.82 197.97 164.95 o 8 7 0 63.21 109.73 192.54 o 0 8 0 207773.97 205154.80 5771.29 o 1 8 0 1080.53 1139.02 103.29 o 2 8 0 3469.60 3381.00 111.25 o 3 8 0 393.03 328.32 55.82 o 4 8 0 53497.91 52073.43 542.11 o 5 8 0 73.97 100.31 90.73 o 6 8 0 176.28 79.60 147.59 o 7 8 0 55.08 143.44 159.74 o 8 8 0 1202.36 1093.24 188.05 o 1 9 0 78.38 18.85 76.04 o 2 9 0 5444.59 5062.76 141.23 o 3 9 0 903.73 862.07 63.97 o 4 9 0 7300.77 7318.98 163.01 o 5 9 0 3.46 15.63 119.90 o 6 9 0 9504.88 9804.73 301.82 o 7 9 0 14.09 174.45 165.38 o 8 9 0 4989.62 4859.59 329.75 o 0 10 0 14288.51 14062.78 283.17 o 1 10 0 37.06 82.94 77.27 o 2 10 0 1059.99 1166.07 107.15 o 3 10 0 312.50 307.97 71.23 o 4 10 0 501.07 702.29 103.07 o 5 10 0 88.42 99.82 118.26 o 6 10 0 50.71 99.26 145.68 o 7 10 0 85.95 126.53 196.89 o 8 10 0 379.35 440.83 234.70 o 1 11 0 189.25 134.11 92.95 o 2 11 0 3220.92 3200.52 117.27 o 3 11 0 213.76 235.33 72.49 o 4 11 0 12097.54 11725.89 234.00 o 5 11 0 1.30 -38.96 109.89 o 6 11 0 5044.32 5179.89 243.96 o 7 11 0 3.15 78.70 206.93 o 8 11 0 5702.56 5702.63 350.56 o 0 12 0 46478.62 45153.08 538.15 o 1 12 0 2468.02 2542.40 118.76 o 2 12 0 14240.80 13547.43 215.03 o 3 12 0 1829.28 1833.50 102.25 o 4 12 0 26903.59 26793.21 344.75 o 5 12 0 780.73 668.22 119.67 o 6 12 0 397.73 417.39 192.53 o 7 12 0 252.23 412.79 210.13 o 8 12 0 5720.59 5513.05 354.73 o 1 13 0 111.96 40.05 89.74 o 2 13 0 11.71 4.95 78.03 o 3 13 0 456.09 515.78 99.20 o 4 13 0 3571.75 3589.47 177.76 o 5 13 0 257.79 360.14 141.98 o 6 13 0 56.98 160.98 197.27 o 7 13 0 54.03 86.86 216.16 o 0 14 0 45413.77 46182.39 589.27 o 1 14 0 4466.81 4555.14 157.26 o 2 14 0 5341.10 5419.99 179.76 o 3 14 0 3136.28 3250.74 155.76 o 4 14 0 30356.91 30639.10 483.57 o 5 14 0 1147.43 1020.08 162.24 o 6 14 0 1035.02 793.16 241.13 o 7 14 0 421.01 699.99 235.06 o 1 15 0 40.49 90.13 97.84 o 2 15 0 936.31 1013.70 127.13 o 3 15 0 107.05 203.05 140.61 o 4 15 0 515.14 525.05 166.65 o 5 15 0 159.79 90.48 154.35 o 6 15 0 679.57 783.06 196.04 o 7 15 0 86.15 311.97 268.45 o 0 16 0 42515.70 41984.92 799.22 o 1 16 0 5930.69 6403.13 193.35 o 2 16 0 17361.30 17065.03 385.40 o 3 16 0 3947.87 3804.44 213.93 o 4 16 0 21907.34 21508.22 437.44 o 5 16 0 1374.09 1449.74 183.92 o 6 16 0 3966.36 3869.75 283.48 o 7 16 0 676.74 924.28 266.88 o 1 17 0 792.03 883.61 169.20 o 2 17 0 3674.41 3782.37 233.13 o 3 17 0 141.31 167.75 204.40 o 4 17 0 2375.91 2058.23 196.37 o 5 17 0 917.41 1083.47 180.60 o 6 17 0 4973.94 5374.92 322.52 o 0 18 0 4636.53 4945.91 369.01 o 1 18 0 359.73 464.21 174.26 o 2 18 0 5857.72 6535.45 284.68 o 3 18 0 813.72 1014.75 236.56 o 4 18 0 1013.45 1187.33 208.97 o 5 18 0 386.75 436.19 181.24 o 6 18 0 2954.00 2976.59 294.59 o 1 19 0 210.85 223.28 207.43 o 2 19 0 1235.65 1346.85 238.54 o 3 19 0 23.23 -15.96 182.90 o 4 19 0 1647.29 1665.55 219.44 o 5 19 0 338.29 331.13 202.13 o 6 19 0 2226.80 1769.83 253.47 o 0 20 0 3547.20 3728.39 348.76 o 1 20 0 0.03 22.15 195.11 o 2 20 0 144.35 180.85 203.76 o 3 20 0 3.62 -6.57 220.87 o 4 20 0 2419.97 2528.46 248.09 o 5 20 0 23.11 72.12 204.62 o 6 20 0 698.15 600.68 239.46 o 1 21 0 0.99 45.05 209.41 o 2 21 0 88.59 117.88 206.36 o 3 21 0 5.91 -110.86 208.20 o 4 21 0 17.23 -6.04 196.19 o 5 21 0 10.00 -110.68 201.74 o 0 22 0 166.50 14.72 378.73 o 1 22 0 164.31 109.59 216.13 o 2 22 0 254.56 623.06 336.03 o 3 22 0 3.92 -12.75 214.72 o 4 22 0 306.19 211.15 241.46 o 5 22 0 64.46 306.34 204.55 o 1 23 0 88.75 50.02 220.00 o 2 23 0 138.85 211.14 219.69 o 3 23 0 0.32 -177.35 238.52 o 4 23 0 42.27 204.51 221.08 o 0 24 0 0.79 -253.14 433.68 o 1 24 0 178.58 156.74 282.35 o 2 24 0 252.78 327.27 234.60 o 3 24 0 9.84 129.63 246.31 o 4 24 0 104.38 344.28 249.18 o 1 25 0 197.01 511.32 309.82 o 2 25 0 962.74 1137.92 272.86 o 3 25 0 90.67 -125.39 221.94 o 0 26 0 3173.23 4163.14 617.16 o 1 26 0 1017.14 1273.76 580.86 o 2 26 0 484.62 413.27 243.25 o 3 0 1 60.51 64.72 53.56 o 4 0 1 970.73 965.32 81.53 o 5 0 1 21.98 46.78 77.65 o 6 0 1 71.32 121.53 100.46 o 7 0 1 13.70 -1.70 139.15 o 8 0 1 543.85 718.19 193.06 o 9 0 1 0.13 27.73 208.52 o -9 1 1 4378.80 4233.30 301.18 o -8 1 1 7105.19 7026.86 334.36 o -7 1 1 9228.93 9626.75 262.33 o -6 1 1 4688.00 4534.21 166.54 o -5 1 1 41011.33 40482.68 339.48 o -4 1 1 35614.30 35065.79 253.48 o -3 1 1 79169.33 79834.99 362.09 o -2 1 1 2095.85 2063.34 119.20 o 2 1 1 2098.84 2259.64 110.24 o 3 1 1 79163.44 79867.88 440.68 o 4 1 1 35634.28 35576.47 282.74 o 5 1 1 40997.96 41060.73 341.19 o 6 1 1 4691.67 4472.98 151.98 o 7 1 1 9228.01 9123.63 287.68 o 8 1 1 7108.28 7281.22 292.96 o 9 1 1 4378.49 4543.25 309.80 o -8 2 1 1228.73 1342.39 215.09 o -7 2 1 1488.70 1427.45 139.65 o -6 2 1 3566.58 3563.32 157.12 o -5 2 1 2384.42 2192.05 107.09 o -4 2 1 34775.55 34654.19 254.82 o -3 2 1 1953.58 1989.22 69.72 o -2 2 1 8596.55 8476.56 147.76 o -1 2 1 884.98 887.39 80.56 o 2 2 1 8593.31 8603.89 130.95 o 3 2 1 1959.83 1922.81 62.49 o 4 2 1 34761.83 34947.19 225.05 o 5 2 1 2387.62 2221.05 105.46 o 6 2 1 3570.60 3484.74 141.11 o 7 2 1 1489.39 1353.09 168.24 o 8 2 1 1225.42 1415.03 180.19 o -8 3 1 499.51 631.54 173.29 o -7 3 1 5983.95 6144.09 229.47 o -6 3 1 147.95 136.81 107.63 o -5 3 1 13484.28 13893.58 229.45 o -4 3 1 1558.34 1526.25 68.54 o -3 3 1 36710.98 37645.29 236.15 o -2 3 1 2106.64 2185.70 92.18 o -1 3 1 77239.21 79358.27 1710.20 o 0 3 1 104.23 240.83 81.73 o 1 3 1 77229.37 79895.37 749.62 o 2 3 1 2111.74 2254.18 99.10 o 3 3 1 36701.39 37266.03 242.28 o 4 3 1 1557.09 1544.12 68.67 o 5 3 1 13481.14 13966.90 208.08 o 6 3 1 149.74 87.10 120.44 o 7 3 1 5983.28 6291.09 253.68 o 8 3 1 500.86 434.02 164.98 o -8 4 1 699.66 670.10 171.04 o -7 4 1 928.10 780.00 142.08 o -6 4 1 2251.36 2541.35 146.37 o -5 4 1 1146.58 1137.41 104.69 o -4 4 1 14378.24 14300.59 160.51 o -3 4 1 859.88 736.11 68.10 o -2 4 1 7508.79 8351.61 144.35 o -1 4 1 858.76 846.78 93.30 o 0 4 1 36938.07 39007.06 1122.96 o 1 4 1 857.71 942.54 108.26 o 2 4 1 7481.57 8286.90 141.70 o 3 4 1 852.75 743.63 61.33 o 4 4 1 14374.13 14273.60 158.81 o 5 4 1 1140.78 1171.84 91.55 o 6 4 1 2237.66 2421.70 157.32 o 7 4 1 928.69 1143.52 162.74 o 8 4 1 697.76 775.55 203.47 o -8 5 1 1021.87 934.27 210.24 o -7 5 1 2533.73 2532.53 176.34 o -6 5 1 1105.10 1069.67 139.22 o -5 5 1 845.28 840.60 92.92 o -4 5 1 1197.49 1234.19 71.75 o -3 5 1 6156.25 6271.25 121.59 o -2 5 1 2619.96 2605.23 90.46 o -1 5 1 6437.66 6930.02 265.90 o 0 5 1 164.73 174.04 111.98 o 1 5 1 6443.81 7079.01 206.75 o 2 5 1 2619.44 2727.04 90.58 o 3 5 1 6159.03 6148.13 109.40 o 4 5 1 1199.72 1176.06 73.32 o 5 5 1 842.54 889.47 96.41 o 6 5 1 1100.73 1134.98 137.31 o 7 5 1 2529.94 2476.65 195.27 o 8 5 1 1021.70 1148.74 218.86 o -8 6 1 40.94 69.92 174.08 o -7 6 1 156.40 223.35 132.25 o -6 6 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3441.51 393.28 o -8 10 1 2260.12 2277.08 280.91 o -7 10 1 2670.03 3136.51 266.98 o -6 10 1 3412.34 3256.69 244.44 o -5 10 1 4401.49 4351.37 185.38 o -4 10 1 34003.90 33418.84 374.54 o -3 10 1 4425.42 4322.40 115.54 o -2 10 1 46692.34 46188.84 399.64 o -1 10 1 2257.52 2301.58 98.21 o 0 10 1 124260.18 126396.47 1202.12 o 1 10 1 2255.34 2338.53 111.13 o 2 10 1 46668.85 44906.97 384.25 o 3 10 1 4425.10 4298.21 132.45 o 4 10 1 33990.54 32746.71 323.56 o 5 10 1 4401.47 4494.24 189.96 o 6 10 1 3412.29 3458.20 218.47 o 7 10 1 2671.17 2681.02 217.76 o 8 10 1 2259.01 2257.57 257.24 o -8 11 1 165.28 188.89 210.63 o -7 11 1 246.59 333.99 200.06 o -6 11 1 1566.03 1325.97 209.23 o -5 11 1 5122.81 5106.51 210.19 o -4 11 1 1234.03 1281.35 116.00 o -3 11 1 4334.27 4379.70 131.29 o -2 11 1 5338.30 5131.45 133.39 o -1 11 1 16244.14 16044.66 217.07 o 0 11 1 3223.97 3044.42 121.39 o 1 11 1 16254.54 16398.51 239.48 o 2 11 1 5311.59 5250.38 156.72 o 3 11 1 4339.71 4323.93 137.12 o 4 11 1 1237.55 1266.40 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1 8683.64 8605.80 212.93 o 4 13 1 3093.30 2926.43 169.83 o 5 13 1 9429.80 9014.76 255.64 o 6 13 1 2017.31 2266.54 243.64 o 7 13 1 1640.70 1731.80 256.54 o -7 14 1 20.08 46.51 224.80 o -6 14 1 28.11 84.29 152.08 o -5 14 1 36.46 251.23 143.38 o -4 14 1 378.62 377.37 163.27 o -3 14 1 20.63 -18.14 117.15 o -2 14 1 1011.28 1085.49 110.26 o -1 14 1 72.14 31.55 88.28 o 0 14 1 797.58 1075.15 107.86 o 1 14 1 72.61 154.18 104.33 o 2 14 1 1012.75 903.16 109.47 o 3 14 1 20.08 38.64 103.81 o 4 14 1 382.36 528.77 131.74 o 5 14 1 36.13 10.72 144.97 o 6 14 1 27.75 49.48 236.48 o 7 14 1 20.14 10.80 265.24 o -7 15 1 2842.09 2870.71 298.78 o -6 15 1 2173.77 2152.55 246.48 o -5 15 1 7580.89 6993.62 284.48 o -4 15 1 5065.51 4935.77 245.78 o -3 15 1 18135.83 18424.31 334.27 o -2 15 1 1252.24 1318.32 152.55 o -1 15 1 29549.27 29333.74 354.62 o 0 15 1 5783.36 5705.48 201.12 o 1 15 1 29559.71 29600.64 362.02 o 2 15 1 1246.31 1482.43 125.96 o 3 15 1 18144.34 17670.91 335.99 o 4 15 1 5084.48 4994.65 239.51 o 5 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