#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/81/2218198.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_2218198_Fobs loop_ _publ_author_name 'Walbaum, Christine' 'Pantenburg, Ingo' 'Meyer, Gerd' _publ_section_title ; Bis(benzo-15-crown-5-\k^5^O)strontium bis(triiodide) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m747 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.245 _cell_angle_gamma 90.000 _cell_length_a 12.0130 _cell_length_b 12.8670 _cell_length_c 13.0850 _exptl_crystal_F_000 1288.00 _reflns_d_resolution_high 0.7535 _[local]_cod_data_source_file nc2102Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cw39a in P 21/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 401.15 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 2116.38 2724.18 602.30 o 4 0 0 4669.44 5132.20 698.84 o 6 0 0 376.33 519.20 381.91 o 8 0 0 1979.18 1871.26 427.56 o 10 0 0 1425.61 1693.79 585.85 o 12 0 0 224.95 384.59 650.75 o 14 0 0 948.13 719.58 838.05 o 2 1 0 18287.94 20023.46 585.89 o 3 1 0 35238.29 37000.23 747.47 o 4 1 0 20.49 56.44 321.86 o 5 1 0 4100.17 3822.22 295.36 o 6 1 0 285.89 132.79 247.54 o 7 1 0 4080.81 3799.33 283.45 o 8 1 0 130.50 165.94 270.90 o 9 1 0 84.78 38.11 398.35 o 10 1 0 3.93 55.49 366.59 o 11 1 0 7093.67 7303.91 465.52 o 12 1 0 697.03 895.67 458.83 o 13 1 0 21.11 85.63 420.85 o 14 1 0 66.74 64.01 755.71 o 15 1 0 129.24 116.41 906.11 o 0 2 0 92961.27 98642.45 2940.13 o 1 2 0 40361.43 42799.98 679.15 o 2 2 0 19943.97 17940.90 1919.96 o 3 2 0 54290.75 57048.98 1027.53 o 4 2 0 1478.80 1210.97 400.13 o 5 2 0 4637.81 4485.18 301.82 o 6 2 0 405.35 343.19 311.50 o 7 2 0 247.01 295.75 266.71 o 8 2 0 2917.21 3164.91 347.41 o 9 2 0 2311.69 2532.91 397.90 o 10 2 0 10.51 79.42 360.00 o 11 2 0 119.18 262.03 526.17 o 12 2 0 10.28 202.88 639.67 o 13 2 0 1828.40 2323.81 708.26 o 14 2 0 379.81 260.99 741.74 o 15 2 0 15.31 145.36 893.35 o 1 3 0 4846.37 4192.31 788.25 o 2 3 0 120018.59 125591.18 898.13 o 3 3 0 42908.76 44052.23 579.88 o 4 3 0 164.49 165.70 295.76 o 5 3 0 1936.10 1807.05 326.32 o 6 3 0 219.64 144.58 234.42 o 7 3 0 911.52 1003.52 288.26 o 8 3 0 343.65 479.03 370.08 o 9 3 0 828.23 493.68 447.63 o 10 3 0 682.60 822.73 388.69 o 11 3 0 1056.09 864.87 540.06 o 12 3 0 1660.28 1713.72 532.68 o 13 3 0 326.57 412.65 523.73 o 14 3 0 282.31 398.31 591.37 o 15 3 0 158.08 150.55 716.45 o 0 4 0 6725.85 6727.98 432.79 o 1 4 0 53144.63 54841.45 593.73 o 2 4 0 8986.75 8572.03 343.41 o 3 4 0 708.30 647.56 261.22 o 4 4 0 22871.31 22495.95 456.20 o 5 4 0 973.64 1049.42 273.23 o 6 4 0 1825.42 2084.21 306.21 o 7 4 0 1133.38 1266.22 393.04 o 8 4 0 5141.95 4279.49 842.45 o 9 4 0 3541.85 3175.34 567.04 o 10 4 0 3825.15 3429.27 733.84 o 11 4 0 73.97 -221.02 453.48 o 12 4 0 849.83 1203.38 511.59 o 13 4 0 795.07 916.86 603.94 o 14 4 0 29.07 -328.94 605.45 o 15 4 0 35.40 263.83 873.39 o 1 5 0 36550.02 37122.61 411.89 o 2 5 0 9425.31 9018.99 286.98 o 3 5 0 4358.54 4025.37 243.59 o 4 5 0 16129.20 16024.84 412.72 o 5 5 0 4522.34 4132.93 357.08 o 6 5 0 2266.97 2318.07 308.37 o 7 5 0 2637.01 2627.74 359.98 o 8 5 0 51.16 73.27 356.89 o 9 5 0 517.92 590.38 441.93 o 10 5 0 2475.21 2310.90 443.00 o 11 5 0 632.25 737.71 524.02 o 12 5 0 39.26 113.10 495.09 o 13 5 0 175.59 43.32 579.51 o 14 5 0 33.24 -46.72 862.83 o 15 5 0 524.22 575.00 812.61 o 0 6 0 1708.28 1675.84 346.97 o 1 6 0 11350.10 10587.49 275.56 o 2 6 0 36.30 94.38 208.59 o 3 6 0 25460.96 24302.61 359.74 o 4 6 0 33294.23 32331.74 463.43 o 5 6 0 2177.96 2360.69 301.60 o 6 6 0 1136.54 1188.66 331.33 o 7 6 0 1615.44 1666.31 331.99 o 8 6 0 394.77 263.46 344.03 o 9 6 0 309.17 223.25 368.42 o 10 6 0 1394.06 1388.62 459.72 o 11 6 0 365.60 924.85 428.39 o 12 6 0 972.12 466.81 513.47 o 13 6 0 1.12 77.00 583.93 o 14 6 0 3.78 -70.13 599.42 o 1 7 0 9407.78 9338.12 292.93 o 2 7 0 1411.38 1396.35 200.17 o 3 7 0 3619.81 3375.79 235.69 o 4 7 0 16399.73 16277.93 338.24 o 5 7 0 9.89 -60.62 278.71 o 6 7 0 357.77 377.11 297.70 o 7 7 0 12770.06 12288.65 368.37 o 8 7 0 1390.89 1361.57 363.27 o 9 7 0 2088.59 1847.73 457.83 o 10 7 0 488.05 82.99 441.96 o 11 7 0 109.72 302.42 488.69 o 12 7 0 190.72 187.55 578.24 o 13 7 0 143.26 -278.67 601.98 o 14 7 0 85.20 -611.90 611.90 o 0 8 0 1634.06 1957.58 297.76 o 1 8 0 894.78 1095.76 205.90 o 2 8 0 7128.29 6960.41 233.57 o 3 8 0 7406.02 7828.80 330.19 o 4 8 0 8359.97 8649.96 429.71 o 5 8 0 3727.32 3460.49 266.92 o 6 8 0 654.21 693.94 294.17 o 7 8 0 379.40 317.99 270.40 o 8 8 0 1604.47 1404.62 377.22 o 9 8 0 1473.75 1382.04 397.68 o 10 8 0 313.42 314.50 606.78 o 11 8 0 19.91 -326.69 602.75 o 12 8 0 687.62 1100.42 494.11 o 13 8 0 96.61 -145.19 600.02 o 1 9 0 15.87 133.09 247.36 o 2 9 0 1744.92 1870.42 232.82 o 3 9 0 1655.16 1799.55 289.34 o 4 9 0 18.32 110.18 258.11 o 5 9 0 1325.82 1493.74 279.67 o 6 9 0 13773.75 13584.51 349.09 o 7 9 0 2943.81 3164.43 295.80 o 8 9 0 841.45 900.30 368.10 o 9 9 0 1497.43 1494.51 389.02 o 10 9 0 321.12 97.66 503.01 o 11 9 0 37.60 177.21 496.53 o 12 9 0 42.26 70.75 662.53 o 13 9 0 34.04 -601.06 601.06 o 0 10 0 692.22 505.56 320.41 o 1 10 0 283.27 316.76 258.59 o 2 10 0 7383.84 7589.26 311.12 o 3 10 0 2798.75 2905.56 287.96 o 4 10 0 999.07 972.76 279.27 o 5 10 0 9698.48 8928.42 349.28 o 6 10 0 572.63 601.20 334.58 o 7 10 0 91.56 180.35 336.03 o 8 10 0 107.31 174.44 355.53 o 9 10 0 1409.00 1441.28 438.61 o 10 10 0 10.73 -111.58 440.47 o 11 10 0 97.99 323.42 574.46 o 12 10 0 56.91 525.54 994.79 o 1 11 0 2775.02 2840.78 322.82 o 2 11 0 402.63 33.77 242.78 o 3 11 0 5349.60 4638.13 294.00 o 4 11 0 660.07 429.01 266.45 o 5 11 0 2276.18 2448.19 322.03 o 6 11 0 4611.56 4433.40 368.87 o 7 11 0 779.35 726.87 314.30 o 8 11 0 684.72 724.78 382.91 o 9 11 0 297.44 661.91 448.21 o 10 11 0 242.80 463.92 405.53 o 11 11 0 292.26 94.19 844.03 o 12 11 0 9.27 -685.44 685.44 o 0 12 0 653.25 664.23 462.88 o 1 12 0 326.31 695.15 405.43 o 2 12 0 1299.91 1169.13 312.86 o 3 12 0 557.81 580.90 327.13 o 4 12 0 1141.63 1012.27 535.25 o 5 12 0 2599.01 2574.83 352.59 o 6 12 0 1147.44 1380.66 332.02 o 7 12 0 261.83 587.09 412.90 o 8 12 0 2740.06 3403.34 430.46 o 9 12 0 109.99 -17.86 407.03 o 10 12 0 2.89 101.92 489.94 o 11 12 0 43.11 -492.91 680.81 o 1 13 0 132.21 -55.80 340.05 o 2 13 0 286.17 434.97 335.00 o 3 13 0 2027.26 2127.55 447.39 o 4 13 0 220.84 24.37 500.12 o 5 13 0 1293.71 1725.12 323.87 o 6 13 0 1.82 319.90 360.12 o 7 13 0 1194.31 1474.59 393.83 o 8 13 0 88.58 309.72 417.23 o 9 13 0 38.24 271.09 485.72 o 10 13 0 41.06 -93.74 761.06 o 0 14 0 597.53 230.14 445.34 o 1 14 0 322.47 473.76 329.22 o 2 14 0 670.20 812.41 543.12 o 3 14 0 121.81 -101.48 417.91 o 4 14 0 1094.33 877.86 366.66 o 5 14 0 372.47 737.75 456.22 o 6 14 0 1051.23 1011.94 424.68 o 7 14 0 2.58 89.98 551.53 o 8 14 0 1379.56 1004.61 475.66 o 9 14 0 93.70 -235.87 952.20 o 1 15 0 25.54 289.90 388.58 o 2 15 0 269.64 741.88 459.40 o 3 15 0 291.51 448.06 421.54 o 4 15 0 130.83 122.79 414.24 o 5 15 0 1147.99 1197.19 468.72 o 6 15 0 542.26 415.20 505.69 o 7 15 0 18.36 -523.81 523.81 o 0 16 0 182.29 945.39 718.36 o 1 16 0 297.59 533.75 468.92 o 2 16 0 763.16 109.30 479.49 o 3 16 0 88.65 -255.44 473.28 o 4 16 0 26.04 -235.66 468.71 o 5 16 0 462.76 -65.65 561.75 o 1 17 0 126.45 -839.49 1030.59 o -15 0 1 85.00 153.15 971.30 o -13 0 1 476.21 349.12 636.13 o -11 0 1 632.04 314.93 434.89 o -9 0 1 17012.86 17463.23 578.61 o -7 0 1 9864.57 10012.67 495.87 o -5 0 1 16405.71 15424.00 802.30 o -3 0 1 4204.70 4789.81 636.72 o 5 0 1 5270.85 4898.75 607.44 o 7 0 1 1393.99 1178.06 488.19 o 9 0 1 597.13 541.84 575.23 o 11 0 1 10.86 7.32 551.21 o 13 0 1 2320.80 2634.54 704.21 o -15 1 1 43.08 -160.16 725.87 o -14 1 1 192.31 243.18 543.65 o -13 1 1 0.25 51.24 384.07 o -12 1 1 4030.77 3921.65 495.64 o -11 1 1 916.70 737.20 284.37 o -10 1 1 9.32 -68.39 272.40 o -9 1 1 1954.80 1765.23 299.28 o -8 1 1 8070.36 8374.61 353.70 o -7 1 1 279.73 412.37 252.87 o -6 1 1 9144.18 9333.53 395.91 o -5 1 1 11.20 -11.16 245.39 o -4 1 1 113.77 249.25 351.96 o -3 1 1 1273.20 994.06 482.13 o -2 1 1 5642.83 5639.18 414.25 o -1 1 1 269.01 309.41 337.44 o 1 1 1 12858.93 13199.62 586.14 o 2 1 1 137639.11 145652.86 1894.25 o 3 1 1 66755.75 70280.09 1090.52 o 4 1 1 4480.77 4898.54 442.97 o 5 1 1 26273.35 26537.90 653.61 o 6 1 1 3655.56 3329.89 370.63 o 7 1 1 1122.35 1223.74 360.14 o 8 1 1 13.70 33.82 409.68 o 9 1 1 16.94 43.25 366.66 o 10 1 1 519.65 691.08 418.27 o 11 1 1 231.96 232.44 400.26 o 12 1 1 81.85 41.74 656.56 o 13 1 1 0.37 109.68 639.15 o 14 1 1 179.28 11.53 766.69 o 15 1 1 177.61 132.84 1000.79 o -15 2 1 243.72 69.92 721.96 o -14 2 1 293.66 235.73 738.30 o -13 2 1 13.82 -45.69 453.97 o -12 2 1 431.89 493.91 374.80 o -11 2 1 19.75 -60.12 375.57 o -10 2 1 11291.32 11431.65 352.70 o -9 2 1 8062.02 8769.29 412.74 o -8 2 1 2.03 54.37 267.10 o -7 2 1 162.80 327.60 262.38 o -6 2 1 3411.10 3310.37 262.37 o -5 2 1 3902.50 3720.75 378.68 o -4 2 1 1612.03 1554.12 374.03 o -3 2 1 5830.78 6219.52 395.05 o -2 2 1 16561.51 16682.30 494.16 o -1 2 1 12818.98 13970.21 535.87 o 0 2 1 50495.14 55536.66 840.15 o 1 2 1 9812.98 10552.75 431.02 o 2 2 1 38558.13 34102.26 4663.86 o 3 2 1 24473.62 24530.92 600.69 o 4 2 1 24525.37 24293.82 573.88 o 5 2 1 31885.82 30811.07 729.57 o 6 2 1 7423.29 7159.39 430.03 o 7 2 1 1568.15 1648.18 384.27 o 8 2 1 282.10 545.73 466.02 o 9 2 1 828.46 797.17 454.46 o 10 2 1 131.24 157.14 545.56 o 11 2 1 8.21 148.71 527.42 o 12 2 1 622.79 921.52 522.03 o 13 2 1 1117.97 1568.09 699.98 o 14 2 1 68.44 -16.79 760.07 o 15 2 1 156.99 39.85 741.52 o -15 3 1 122.13 -63.37 883.22 o -14 3 1 11.58 97.76 602.59 o -13 3 1 41.15 217.35 611.37 o -12 3 1 270.38 223.42 537.36 o -11 3 1 2741.62 2705.74 426.15 o -10 3 1 708.27 687.17 300.87 o -9 3 1 2526.18 2425.56 311.08 o -8 3 1 611.38 598.46 330.64 o -7 3 1 4440.94 4322.27 283.09 o -6 3 1 21457.98 19752.46 591.80 o -5 3 1 303.98 405.25 297.17 o -4 3 1 2437.41 2659.29 275.11 o -3 3 1 1.99 -45.89 319.85 o -2 3 1 46262.87 48395.25 635.35 o -1 3 1 734.12 832.96 287.98 o 0 3 1 51764.90 49857.40 1765.35 o 1 3 1 159168.22 163719.13 2736.42 o 2 3 1 11231.10 12106.04 487.04 o 3 3 1 14126.46 13653.23 407.28 o 4 3 1 2129.28 2021.43 302.13 o 5 3 1 29331.43 29164.03 533.33 o 6 3 1 1512.99 1574.67 384.85 o 7 3 1 501.65 504.83 322.51 o 8 3 1 4670.67 4526.88 583.13 o 9 3 1 958.75 840.35 547.38 o 10 3 1 1891.77 1815.46 458.00 o 11 3 1 391.39 416.42 522.12 o 12 3 1 1335.04 1240.71 455.98 o 13 3 1 22.15 -41.96 521.20 o 14 3 1 56.85 -108.88 616.70 o 15 3 1 551.04 415.57 755.24 o -15 4 1 120.22 80.78 713.87 o -14 4 1 280.13 56.21 765.49 o -13 4 1 928.05 1350.77 735.61 o -12 4 1 26.79 -80.51 495.67 o -11 4 1 614.90 681.12 525.42 o -10 4 1 3782.68 3646.18 397.76 o -9 4 1 12.32 126.37 295.71 o -8 4 1 4620.25 4733.57 328.25 o -7 4 1 6216.71 6518.31 329.18 o -6 4 1 5495.77 5260.78 269.29 o -5 4 1 86.46 -75.46 265.16 o -4 4 1 204.26 72.24 238.67 o -3 4 1 149.21 266.58 253.37 o -2 4 1 2554.89 2638.52 310.46 o -1 4 1 260.84 293.87 388.82 o 0 4 1 11830.41 12628.76 380.00 o 1 4 1 65903.27 68373.18 1143.51 o 2 4 1 16471.11 16955.74 441.15 o 3 4 1 25784.89 25499.08 412.29 o 4 4 1 38933.91 33190.02 1969.17 o 5 4 1 14170.16 14427.99 395.30 o 6 4 1 843.40 503.82 323.28 o 7 4 1 1077.24 661.53 468.14 o 8 4 1 962.14 884.57 394.12 o 9 4 1 905.77 1073.03 543.23 o 10 4 1 97.75 166.90 464.08 o 11 4 1 6.01 244.39 505.90 o 12 4 1 798.79 645.46 514.24 o 13 4 1 10.30 34.03 725.85 o 14 4 1 35.28 527.80 507.14 o 15 4 1 42.91 -103.44 620.55 o -15 5 1 29.56 97.32 942.37 o -14 5 1 2.35 34.75 698.77 o -13 5 1 188.86 393.36 577.47 o -12 5 1 427.35 436.08 597.54 o -11 5 1 580.50 1180.29 629.93 o -10 5 1 548.87 495.63 362.24 o -9 5 1 68.74 -13.96 321.57 o -8 5 1 10194.05 10190.17 341.26 o -7 5 1 4704.84 5116.89 387.83 o -6 5 1 6436.90 6483.50 265.91 o -5 5 1 4913.60 4750.33 292.26 o -4 5 1 263.18 378.97 216.92 o -3 5 1 3941.96 4100.84 267.88 o -2 5 1 45035.34 45412.24 490.85 o -1 5 1 31098.67 30931.83 416.33 o 0 5 1 161.58 25.01 279.80 o 1 5 1 12935.72 12859.43 331.32 o 2 5 1 6075.49 5633.40 259.75 o 3 5 1 697.83 591.64 215.44 o 4 5 1 4502.29 4254.85 246.29 o 5 5 1 677.08 924.42 287.98 o 6 5 1 5286.44 5218.26 395.35 o 7 5 1 4707.19 4903.92 437.66 o 8 5 1 2810.25 2969.66 405.71 o 9 5 1 857.20 829.97 384.94 o 10 5 1 43.65 -154.37 586.63 o 11 5 1 342.81 336.89 503.57 o 12 5 1 1439.54 865.14 452.87 o 13 5 1 403.04 316.06 585.20 o 14 5 1 702.29 86.55 722.59 o 15 5 1 17.95 -217.24 987.94 o -14 6 1 2.56 -358.62 613.55 o -13 6 1 732.08 -66.42 516.91 o -12 6 1 219.66 -109.26 591.29 o -11 6 1 259.76 85.00 428.89 o -10 6 1 0.91 74.08 395.48 o -9 6 1 658.24 406.68 351.72 o -8 6 1 2295.07 2133.16 364.11 o -7 6 1 8.86 -87.89 347.43 o -6 6 1 453.94 637.22 365.80 o -5 6 1 15536.33 14659.18 332.51 o -4 6 1 3806.86 3684.80 231.60 o -3 6 1 3808.40 3971.73 245.35 o -2 6 1 22776.26 22339.78 399.53 o -1 6 1 4098.89 4146.86 281.31 o 0 6 1 4322.61 4184.33 302.44 o 1 6 1 17806.90 17598.90 334.62 o 2 6 1 2797.30 2625.53 225.06 o 3 6 1 22364.40 21546.93 341.50 o 4 6 1 5130.12 5158.96 274.45 o 5 6 1 501.10 578.43 255.80 o 6 6 1 13867.10 14238.87 453.20 o 7 6 1 4392.21 4781.44 461.01 o 8 6 1 184.71 216.04 437.15 o 9 6 1 4395.65 4120.33 548.46 o 10 6 1 268.35 414.29 521.39 o 11 6 1 1314.86 1152.32 631.84 o 12 6 1 423.15 894.55 575.96 o 13 6 1 17.74 234.69 497.00 o 14 6 1 62.29 6.45 858.44 o -14 7 1 157.02 92.23 848.25 o -13 7 1 25.53 303.40 779.13 o -12 7 1 103.26 528.05 496.74 o -11 7 1 271.87 918.35 423.42 o -10 7 1 468.58 368.41 369.57 o -9 7 1 1084.23 1222.13 414.11 o -8 7 1 4636.22 4458.85 335.11 o -7 7 1 1414.24 1297.03 296.73 o -6 7 1 1192.06 1471.36 326.56 o -5 7 1 4672.08 5068.36 354.66 o -4 7 1 7756.75 7205.89 317.70 o -3 7 1 4872.93 4765.41 318.10 o -2 7 1 17598.37 17405.67 394.84 o -1 7 1 41206.64 40125.65 482.12 o 0 7 1 25883.44 26173.55 416.81 o 1 7 1 197.00 176.15 210.71 o 2 7 1 111.99 177.35 183.93 o 3 7 1 465.44 364.38 210.01 o 4 7 1 753.58 740.76 194.87 o 5 7 1 3322.16 3549.80 271.70 o 6 7 1 8877.88 9257.65 406.35 o 7 7 1 1128.12 1386.26 320.01 o 8 7 1 290.08 384.47 363.04 o 9 7 1 27.88 -47.35 450.46 o 10 7 1 505.64 456.74 496.90 o 11 7 1 157.14 290.55 421.51 o 12 7 1 214.00 460.31 492.08 o 13 7 1 23.35 -91.66 671.19 o 14 7 1 579.99 141.63 701.42 o -13 8 1 238.01 168.87 682.26 o -12 8 1 115.48 440.85 495.29 o -11 8 1 354.40 340.81 510.21 o -10 8 1 410.15 494.07 337.12 o -9 8 1 45.25 92.83 361.60 o -8 8 1 185.91 330.38 278.46 o -7 8 1 4237.01 4288.78 374.18 o -6 8 1 5018.19 5287.36 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