#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/46/2224604.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_2224604_Fobs loop_ _publ_author_name 'Cao, Zhiqiang' 'Liu, Kai' 'Niu, Meiju' 'Wang, Daqi' _publ_section_title ; Bis(benzo-15-crown-5-\k^5^O)barium tetrakis(isothiocyanato-\kN)cobaltate(II) ; _journal_coeditor_code CV2669 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m68 _journal_volume 66 _journal_year 2010 _space_group_IT_number 152 _symmetry_space_group_name_Hall 'P 31 2"' _symmetry_space_group_name_H-M 'P 31 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 12.5772 _cell_length_b 12.5772 _cell_length_c 23.7583 _exptl_crystal_F_000 1440.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file cv2669Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 090718a in P3(1)21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 289.57 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' 'y, x, -z' 'x-y, -y, -z+2/3' '-x, -x+y, -z+1/3' 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 0 1 0 12117.81 13828.81 177.35 o 1 1 0 32663.48 40893.24 512.54 o -1 2 0 34268.58 41297.14 711.37 o -1 3 0 2569.68 4128.82 72.00 o 0 3 0 920.98 543.31 28.72 o 1 3 0 17868.54 19743.29 436.89 o 2 3 0 3941.54 5322.05 104.79 o 3 3 0 1893.42 1631.46 76.70 o -2 4 0 255.65 264.77 43.95 o -1 4 0 17916.86 19204.82 160.58 o 1 4 0 1359.73 1362.45 54.11 o 2 4 0 7454.81 7425.35 112.18 o 3 4 0 2511.31 2260.72 68.94 o 4 4 0 7337.22 9099.24 204.33 o -2 5 0 3833.81 5382.98 129.39 o -1 5 0 1531.95 1580.10 54.70 o 0 5 0 30278.74 30857.71 392.31 o 1 5 0 4491.87 4027.51 96.23 o 2 5 0 12350.80 12560.63 161.20 o 3 5 0 803.96 561.23 43.59 o 4 5 0 588.73 602.34 48.85 o 5 5 0 2948.37 2711.96 145.37 o -3 6 0 2590.27 2106.23 121.13 o -2 6 0 7558.41 7339.80 136.36 o -1 6 0 4493.67 3963.67 90.27 o 0 6 0 3785.65 2739.82 67.62 o 1 6 0 6212.11 6605.72 230.76 o 2 6 0 2992.78 2638.58 81.23 o 3 6 0 2755.18 2904.57 109.96 o 4 6 0 928.95 621.96 51.14 o 5 6 0 536.69 538.87 54.13 o 6 6 0 341.96 421.04 101.66 o -3 7 0 2528.80 2301.07 98.80 o -2 7 0 12232.69 12516.49 267.16 o -1 7 0 6462.35 7225.99 162.81 o 0 7 0 2633.13 2295.31 85.60 o 1 7 0 216.43 151.64 35.33 o 2 7 0 1403.31 1147.71 63.51 o 3 7 0 683.06 779.17 55.88 o 4 7 0 630.97 588.45 54.98 o 5 7 0 1240.63 1323.75 116.23 o 6 7 0 195.54 190.63 80.41 o 7 7 0 204.77 187.79 105.83 o -4 8 0 6999.55 8329.98 624.44 o -3 8 0 785.52 573.97 53.06 o -2 8 0 2823.88 2508.60 96.76 o -1 8 0 270.06 221.78 44.91 o 0 8 0 36.16 39.77 32.19 o 1 8 0 2831.82 2668.47 108.92 o 2 8 0 358.13 451.92 49.40 o 3 8 0 1451.53 1272.13 72.13 o 4 8 0 3.78 -10.42 55.75 o 5 8 0 12.58 8.31 55.35 o 6 8 0 323.15 326.23 75.10 o -4 9 0 543.56 511.52 57.32 o -3 9 0 2936.24 3293.41 116.71 o -2 9 0 1353.04 1211.71 87.11 o -1 9 0 2833.78 2796.62 105.42 o 0 9 0 682.85 677.54 62.26 o 1 9 0 634.91 844.96 69.01 o 2 9 0 578.51 581.29 67.00 o 3 9 0 95.99 99.56 49.11 o 4 9 0 654.34 572.36 79.86 o 5 9 0 16.74 61.53 59.82 o -5 10 0 2931.14 2735.36 185.44 o -4 10 0 941.70 812.94 70.96 o -3 10 0 720.22 779.69 67.81 o -2 10 0 371.33 463.72 68.84 o -1 10 0 632.23 828.43 84.09 o 0 10 0 1640.20 1610.22 92.36 o 1 10 0 415.97 414.70 60.61 o 2 10 0 472.13 518.54 66.67 o 3 10 0 104.55 103.10 66.21 o 4 10 0 32.96 4.54 114.70 o -5 11 0 580.32 656.24 69.95 o -4 11 0 576.39 557.81 67.15 o -3 11 0 1484.03 1361.08 99.48 o -2 11 0 565.09 552.88 70.86 o -1 11 0 450.96 476.33 75.03 o 0 11 0 51.57 9.72 56.44 o 1 11 0 146.66 17.04 61.05 o 2 11 0 258.76 372.22 156.67 o 3 11 0 99.69 200.75 122.36 o -6 12 0 304.17 243.76 75.39 o -5 12 0 1256.09 1259.75 89.86 o -4 12 0 1.19 -17.32 45.99 o -3 12 0 99.16 64.05 59.16 o -2 12 0 481.21 557.61 95.03 o -1 12 0 145.10 122.44 70.11 o 0 12 0 435.13 474.73 97.11 o 1 12 0 37.22 -40.91 97.48 o -6 13 0 193.18 194.21 75.38 o -5 13 0 10.19 27.50 62.22 o -4 13 0 636.71 690.09 99.92 o -3 13 0 96.59 85.26 72.23 o -2 13 0 245.34 241.86 90.03 o -1 13 0 40.22 9.38 70.00 o -7 14 0 196.74 374.96 118.76 o -6 14 0 322.71 337.50 85.79 o -5 14 0 16.51 -19.93 75.70 o -4 14 0 30.42 20.98 78.63 o -3 14 0 103.45 199.92 88.89 o -1 1 1 9084.98 9134.74 176.01 o 0 1 1 31675.77 24675.01 372.04 o -3 2 1 3131.04 3282.84 51.85 o -1 2 1 560.26 330.28 23.26 o 0 2 1 2363.54 1441.15 32.83 o 1 2 1 2392.24 2609.05 77.70 o 2 2 1 1015.03 1079.18 36.10 o -5 3 1 5193.93 6752.86 95.05 o -4 3 1 895.40 1262.02 43.31 o -3 3 1 11395.66 15450.42 159.97 o -2 3 1 3357.51 3723.33 78.94 o -1 3 1 2065.11 2116.09 53.46 o 0 3 1 572.92 595.55 28.16 o 1 3 1 498.00 329.30 27.51 o 2 3 1 114.14 140.80 20.86 o 3 3 1 1760.93 1874.56 57.23 o -7 4 1 1239.01 937.93 46.92 o -6 4 1 1010.36 915.22 44.11 o -5 4 1 9454.86 8716.45 139.70 o -4 4 1 19857.97 22600.68 260.83 o -3 4 1 854.05 1220.97 48.95 o -2 4 1 1114.04 1114.66 51.58 o -1 4 1 465.32 307.48 25.81 o 0 4 1 594.66 443.45 33.02 o 1 4 1 6040.35 7646.94 139.42 o 2 4 1 1687.52 1585.37 54.74 o 3 4 1 761.45 516.32 37.87 o 4 4 1 15.81 32.65 28.80 o -9 5 1 54.30 70.54 36.49 o -8 5 1 1628.65 1621.51 64.99 o -7 5 1 465.96 577.41 40.38 o -6 5 1 4354.87 3637.45 89.96 o -5 5 1 20.11 -13.49 27.05 o -4 5 1 9311.85 8512.39 110.00 o -3 5 1 4974.21 6574.24 166.76 o -2 5 1 97.63 177.30 33.89 o -1 5 1 6317.27 7548.02 113.27 o 0 5 1 184.61 331.06 26.54 o 1 5 1 1115.10 1174.13 55.96 o 2 5 1 1539.31 1478.30 58.98 o 3 5 1 220.89 146.15 34.54 o 4 5 1 2751.81 2903.52 90.39 o 5 5 1 33.26 32.16 34.62 o -11 6 1 623.70 636.51 63.08 o -10 6 1 1035.93 844.51 58.89 o -9 6 1 392.08 524.20 48.53 o -8 6 1 230.77 243.22 35.75 o -7 6 1 315.71 287.44 38.87 o -6 6 1 867.03 1339.29 51.90 o -5 6 1 4043.41 3353.76 89.82 o -4 6 1 1156.58 997.67 56.92 o -3 6 1 1581.61 1692.57 79.08 o -2 6 1 1559.76 1513.76 66.06 o -1 6 1 1095.68 1127.66 54.19 o 0 6 1 13176.05 13351.81 446.63 o 1 6 1 1250.81 1429.09 67.35 o 2 6 1 982.64 1187.41 58.71 o 3 6 1 587.16 572.93 48.21 o 4 6 1 151.48 203.89 43.30 o 5 6 1 774.42 855.85 62.33 o 6 6 1 487.04 550.62 67.02 o -13 7 1 258.70 194.73 70.22 o -12 7 1 208.27 125.36 49.82 o -11 7 1 507.29 596.72 64.48 o -10 7 1 150.72 190.51 40.62 o -9 7 1 509.57 447.93 44.12 o -8 7 1 469.27 493.23 49.66 o -7 7 1 97.93 52.54 25.85 o -6 7 1 341.94 298.64 38.79 o -5 7 1 539.43 686.67 52.17 o -4 7 1 1087.38 745.25 61.84 o -3 7 1 664.24 554.16 55.80 o -2 7 1 1626.43 1296.04 67.43 o -1 7 1 1262.72 1531.87 65.29 o 0 7 1 573.27 376.33 44.29 o 1 7 1 611.94 475.39 48.49 o 2 7 1 225.65 187.71 38.20 o 3 7 1 462.18 374.97 47.40 o 4 7 1 472.25 459.70 51.73 o 5 7 1 171.86 49.41 49.04 o 6 7 1 65.10 38.80 55.10 o 7 7 1 104.83 178.18 71.42 o -14 8 1 23.40 43.36 63.10 o -13 8 1 16.74 -26.10 54.24 o -12 8 1 432.86 339.49 57.87 o -11 8 1 204.19 181.99 49.85 o -10 8 1 1027.15 968.63 64.28 o -9 8 1 306.47 351.93 42.86 o -8 8 1 1.35 46.35 39.52 o -7 8 1 442.10 389.65 43.87 o -6 8 1 207.15 185.14 39.63 o -5 8 1 1699.44 1661.70 78.85 o -4 8 1 17.61 64.93 40.20 o -3 8 1 242.41 217.65 40.26 o -2 8 1 951.00 1019.76 67.30 o -1 8 1 654.00 586.22 56.79 o 0 8 1 703.22 602.75 53.62 o 1 8 1 126.41 101.97 39.70 o 2 8 1 68.13 106.63 37.51 o 3 8 1 316.02 297.63 46.91 o 4 8 1 54.00 91.79 60.49 o 5 8 1 380.84 346.63 146.65 o 6 8 1 40.15 -14.94 59.25 o -14 9 1 191.07 199.15 88.59 o -13 9 1 5.01 49.33 55.93 o -12 9 1 59.77 63.22 48.41 o -11 9 1 556.70 595.94 65.80 o -10 9 1 230.95 318.68 47.94 o -9 9 1 1297.40 1457.17 80.16 o -8 9 1 286.67 427.57 124.62 o -7 9 1 452.20 385.53 60.49 o -6 9 1 320.97 459.01 56.26 o -5 9 1 53.27 95.43 41.70 o -4 9 1 2718.39 2885.41 108.95 o -3 9 1 600.28 490.17 56.10 o -2 9 1 190.27 154.12 43.47 o -1 9 1 154.64 121.71 39.21 o 0 9 1 0.27 41.06 41.12 o 1 9 1 748.67 997.99 73.44 o 2 9 1 116.64 124.48 43.10 o 3 9 1 310.68 337.70 63.62 o 4 9 1 7.03 4.39 61.63 o 5 9 1 25.18 38.28 59.79 o -14 10 1 22.04 63.91 117.99 o -13 10 1 247.00 177.23 98.66 o -12 10 1 26.04 -13.63 63.64 o -11 10 1 427.48 347.85 58.54 o -10 10 1 304.98 268.33 54.48 o -9 10 1 213.89 346.83 63.14 o -8 10 1 1109.87 1095.56 87.33 o -7 10 1 125.24 153.59 43.69 o -6 10 1 1022.66 772.40 67.16 o -5 10 1 34.75 12.02 44.24 o -4 10 1 138.16 201.21 51.45 o -3 10 1 479.69 349.11 54.44 o -2 10 1 95.86 86.17 59.03 o -1 10 1 726.59 981.92 77.53 o 0 10 1 324.26 472.49 63.73 o 1 10 1 258.04 190.75 46.43 o 2 10 1 132.64 102.12 56.85 o 3 10 1 55.75 25.14 58.99 o 4 10 1 213.59 330.64 79.09 o -14 11 1 74.23 46.94 94.86 o -13 11 1 11.77 39.11 95.82 o -12 11 1 256.38 212.40 84.10 o -11 11 1 171.85 152.12 80.08 o -10 11 1 426.16 417.72 85.07 o -9 11 1 555.23 662.49 77.88 o -8 11 1 220.44 96.81 55.65 o -7 11 1 533.35 636.08 70.17 o -6 11 1 620.79 574.87 67.56 o -5 11 1 785.18 855.59 75.99 o -4 11 1 535.11 520.37 64.22 o -3 11 1 292.10 286.38 60.17 o -2 11 1 113.14 124.36 59.00 o -1 11 1 253.57 225.83 65.67 o 0 11 1 260.92 390.44 58.56 o 1 11 1 267.57 201.35 64.05 o 2 11 1 128.42 62.97 92.57 o 3 11 1 21.88 29.50 94.39 o -13 12 1 146.32 140.16 83.05 o -12 12 1 22.32 -44.44 63.28 o -11 12 1 264.83 232.28 83.18 o -10 12 1 25.33 66.46 79.52 o -9 12 1 45.48 89.63 63.50 o -8 12 1 422.74 349.50 85.34 o -7 12 1 215.15 116.63 60.15 o -6 12 1 492.84 526.35 61.68 o -5 12 1 184.22 122.42 53.79 o -4 12 1 47.94 -10.94 52.89 o -3 12 1 319.81 348.79 70.72 o -2 12 1 130.58 146.00 61.04 o -1 12 1 261.19 194.59 67.52 o 0 12 1 41.76 94.18 81.45 o 1 12 1 14.22 66.70 116.90 o -12 13 1 151.24 164.78 91.89 o -11 13 1 11.28 27.47 75.20 o -10 13 1 235.55 182.79 77.96 o -9 13 1 5.85 -3.47 69.79 o -8 13 1 12.90 -19.83 54.98 o -7 13 1 269.79 329.92 64.84 o -6 13 1 62.55 25.68 54.09 o -5 13 1 382.46 268.38 71.37 o -4 13 1 8.14 25.18 64.63 o -3 13 1 53.90 -13.15 78.06 o -2 13 1 125.90 75.43 85.22 o -1 13 1 13.68 132.31 74.87 o -11 14 1 76.58 67.92 81.20 o -10 14 1 22.92 -7.09 68.13 o -9 14 1 188.54 191.35 87.40 o -8 14 1 21.84 -3.93 62.58 o -7 14 1 114.19 59.27 77.63 o -6 14 1 41.46 69.14 66.64 o -5 14 1 21.65 82.05 81.44 o -4 14 1 207.27 192.88 85.95 o -3 14 1 21.75 35.42 79.55 o -1 1 2 54474.97 62637.83 1283.17 o 0 1 2 10554.54 15997.44 148.91 o 1 1 2 18405.90 16248.42 212.73 o -3 2 2 17352.07 15680.18 113.95 o -1 2 2 18446.03 15668.00 224.20 o 0 2 2 15351.40 14859.33 172.98 o 1 2 2 15414.54 19819.31 373.57 o 2 2 2 9246.01 10921.44 135.84 o -5 3 2 3799.28 4528.02 78.09 o -4 3 2 3375.54 3644.91 62.89 o -3 3 2 41803.79 47876.63 759.50 o -2 3 2 18019.86 16591.50 404.19 o -1 3 2 13370.28 16389.46 328.05 o 0 3 2 2443.81 1559.31 41.92 o 1 3 2 7531.77 10498.82 184.57 o 2 3 2 15841.31 15463.45 159.98 o 3 3 2 3557.22 2943.18 70.83 o -7 4 2 3263.29 3295.68 81.02 o -6 4 2 99.17 46.19 21.80 o -5 4 2 28452.46 31487.79 455.37 o -4 4 2 72.46 31.50 19.16 o -3 4 2 3558.54 3802.21 67.33 o -2 4 2 9994.04 11383.40 159.93 o -1 4 2 7725.17 10428.92 127.15 o 0 4 2 35986.90 33278.48 696.37 o 1 4 2 2223.42 2693.76 100.13 o 2 4 2 3502.96 4017.85 91.69 o 3 4 2 1651.63 1786.73 62.58 o 4 4 2 24.81 -3.74 26.87 o -9 5 2 6553.78 7467.39 140.61 o -8 5 2 1230.09 1124.21 53.77 o -7 5 2 709.28 1120.73 50.88 o -6 5 2 4409.55 4459.99 88.30 o -4 5 2 28869.72 31804.85 533.87 o -3 5 2 3766.51 4342.33 119.35 o -2 5 2 15494.56 14676.04 177.12 o -1 5 2 2327.56 2695.38 70.61 o 0 5 2 1773.98 1974.71 67.96 o 1 5 2 13556.73 14595.17 260.96 o 2 5 2 1040.96 928.39 52.79 o 3 5 2 7662.76 7651.53 133.53 o 4 5 2 988.27 1027.63 58.77 o 5 5 2 573.97 456.38 47.69 o -11 6 2 1408.11 1471.77 93.03 o -10 6 2 331.46 216.53 41.91 o -9 6 2 1310.30 1271.44 62.79 o -8 6 2 2334.38 2689.87 81.83 o -7 6 2 3381.40 3085.11 108.45 o -6 6 2 10032.83 10797.43 136.64 o -5 6 2 4569.77 4717.45 176.76 o -4 6 2 162.43 155.58 30.50 o -3 6 2 3220.76 2453.88 93.32 o -2 6 2 3672.55 4190.61 94.32 o -1 6 2 13432.75 14320.06 173.51 o 0 6 2 9944.68 12163.96 346.54 o 1 6 2 3853.20 4428.92 111.83 o 2 6 2 1911.97 1932.52 80.21 o 3 6 2 713.62 883.92 56.02 o 4 6 2 3016.60 2925.47 97.04 o 5 6 2 1096.25 953.86 74.59 o 6 6 2 727.59 972.18 79.12 o -13 7 2 20.14 -44.69 53.10 o -12 7 2 208.71 183.12 54.73 o -11 7 2 1326.46 1094.07 78.35 o -10 7 2 1233.65 1211.28 67.24 o -9 7 2 3558.51 3634.25 106.15 o -8 7 2 642.75 593.56 46.89 o -7 7 2 283.22 318.58 34.70 o -6 7 2 3490.09 3238.04 89.11 o -5 7 2 678.64 989.48 58.53 o -4 7 2 3733.05 3812.21 125.68 o -3 7 2 1622.65 1536.16 83.79 o -2 7 2 920.25 799.78 50.59 o -1 7 2 3791.66 4379.56 104.92 o 0 7 2 2386.14 2687.81 97.13 o 1 7 2 4048.20 4174.92 155.12 o 2 7 2 1119.97 937.38 64.66 o 3 7 2 1195.16 1018.68 63.72 o 4 7 2 680.04 516.74 60.38 o 5 7 2 136.71 138.61 50.13 o 6 7 2 406.79 348.03 82.34 o 7 7 2 127.82 78.17 59.85 o -14 8 2 71.80 56.37 69.50 o -13 8 2 605.30 679.50 86.79 o -12 8 2 33.44 -27.36 48.15 o -11 8 2 502.28 496.95 60.59 o -10 8 2 911.67 810.49 65.47 o -9 8 2 191.37 275.08 42.89 o -8 8 2 6613.99 6702.84 205.05 o -7 8 2 640.72 658.87 63.18 o -6 8 2 2464.91 2930.80 111.62 o -5 8 2 1203.32 1241.07 69.04 o -4 8 2 27.73 27.54 39.53 o -3 8 2 7532.93 7985.82 167.66 o -2 8 2 1925.93 2009.97 78.66 o -1 8 2 4111.44 4343.93 122.64 o 0 8 2 158.13 133.34 37.28 o 1 8 2 34.05 -13.96 32.93 o 2 8 2 2074.67 2045.96 104.90 o 3 8 2 231.05 157.69 52.55 o 4 8 2 683.99 701.63 70.45 o 5 8 2 15.05 -0.16 53.79 o 6 8 2 94.85 59.35 62.29 o -14 9 2 27.27 18.15 103.46 o -13 9 2 13.34 -13.79 64.91 o -12 9 2 665.79 626.72 68.24 o -11 9 2 238.83 187.87 48.27 o -10 9 2 1905.31 2160.33 100.15 o -9 9 2 9.18 69.90 42.90 o -8 9 2 157.88 354.31 85.65 o -7 9 2 3460.48 3555.65 132.54 o -6 9 2 1287.76 1248.30 75.34 o -5 9 2 6593.51 7492.95 168.89 o -4 9 2 1028.74 1036.32 72.06 o -3 9 2 754.55 943.10 70.13 o -2 9 2 1117.23 981.29 71.81 o -1 9 2 35.84 -14.14 40.20 o 0 9 2 1537.69 1811.02 92.01 o 1 9 2 593.02 545.11 63.07 o 2 9 2 810.70 929.59 67.04 o 3 9 2 142.44 163.83 52.59 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