#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:04:12 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180953 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/33/2203349.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_2203349_Fobs loop_ _publ_author_name 'Miminoshvili, Elguja B.' 'Sobolev, Alexandre N.' 'Miminoshvili, Ketevan E.' 'Sakvarelidze, Tamara N.' _publ_section_title ; Bis(piperidinium) trans-dichlorobis(3,5-dinitrobenzoato)zincate(II) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m319 _journal_page_last m321 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.040 _cell_angle_beta 91.470 _cell_angle_gamma 94.660 _cell_length_a 9.7860 _cell_length_b 10.5500 _cell_length_c 15.6030 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.9268 _cod_data_source_file su6076Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TB39 in P-1 [ZnCl2(3,5DNB)2](PipH)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 178.39 _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 2 0 0 4711.19 5447.48 60.21 o 3 0 0 206.77 233.49 11.26 o 4 0 0 627.60 633.51 17.59 o 5 0 0 7650.57 7613.63 114.43 o 6 0 0 473.99 472.45 27.35 o -7 1 0 1005.49 951.33 26.65 o -6 1 0 560.24 538.73 17.40 o -5 1 0 3381.50 3234.61 60.76 o -4 1 0 1304.25 1240.72 27.31 o -3 1 0 2138.60 1987.07 37.42 o -2 1 0 19177.00 17750.25 111.35 o -1 1 0 1275.63 1504.28 25.17 o 0 1 0 6560.67 8099.41 47.32 o 1 1 0 1275.00 1623.15 27.68 o 2 1 0 2224.45 2159.44 41.39 o 3 1 0 6644.09 6542.00 85.54 o 4 1 0 4.83 14.24 2.01 o 5 1 0 938.00 939.31 23.76 o 6 1 0 2326.78 2404.82 49.87 o 7 1 0 55.38 53.01 7.77 o -7 2 0 18.96 20.98 3.14 o -6 2 0 329.65 366.45 14.35 o -5 2 0 5097.27 4979.03 94.26 o -4 2 0 3455.81 3328.31 57.24 o -3 2 0 95.33 113.24 6.63 o -2 2 0 209.45 236.61 8.60 o -1 2 0 2337.07 2636.59 42.47 o 0 2 0 12767.02 13106.70 91.01 o 1 2 0 9014.54 8797.51 82.69 o 2 2 0 1683.64 1642.38 33.50 o 3 2 0 49.10 54.59 5.54 o 4 2 0 1445.24 1555.81 31.59 o 5 2 0 2997.34 2888.22 51.25 o 6 2 0 1866.42 1825.71 39.65 o 7 2 0 76.04 75.42 8.06 o -7 3 0 118.54 119.96 9.46 o -5 3 0 4362.82 4106.53 72.54 o -4 3 0 1119.02 1100.48 27.41 o -3 3 0 1639.82 1727.19 34.87 o -2 3 0 672.77 725.30 18.83 o -1 3 0 633.36 624.05 16.83 o 0 3 0 95.27 47.69 3.33 o 1 3 0 2452.26 2240.76 40.94 o 2 3 0 2509.96 2536.49 46.76 o 3 3 0 1067.56 1215.08 27.03 o 4 3 0 60.59 89.73 7.10 o 5 3 0 740.54 808.16 22.04 o 6 3 0 1443.54 1470.36 33.63 o 7 3 0 134.56 162.10 11.33 o -6 4 0 115.72 117.89 9.38 o -5 4 0 1132.98 1088.56 27.26 o -4 4 0 1217.56 1195.17 30.76 o -3 4 0 161.75 182.10 8.74 o -2 4 0 29.34 39.48 5.27 o -1 4 0 1130.34 1218.79 25.74 o 0 4 0 20.43 19.72 2.20 o 1 4 0 103.93 95.85 6.59 o 2 4 0 100.43 98.35 7.06 o 3 4 0 279.87 273.72 11.56 o 4 4 0 445.89 438.29 15.70 o 5 4 0 797.95 757.32 22.03 o 6 4 0 860.41 869.98 25.86 o -7 5 0 60.83 71.07 8.68 o -6 5 0 30.04 35.36 6.57 o -5 5 0 874.34 884.70 25.70 o -4 5 0 30.40 48.93 6.13 o -2 5 0 218.99 225.01 9.91 o -1 5 0 8.93 16.74 2.24 o 0 5 0 943.30 974.34 23.41 o 1 5 0 1933.03 1940.98 40.33 o 2 5 0 94.04 90.69 7.75 o 3 5 0 1223.35 1164.55 27.76 o 4 5 0 1205.42 1225.10 29.81 o 5 5 0 691.24 680.96 21.55 o -7 6 0 141.09 157.92 11.66 o -6 6 0 128.11 108.95 12.73 o -5 6 0 847.83 836.94 22.80 o -4 6 0 290.86 284.75 13.08 o -3 6 0 496.36 517.68 17.35 o -2 6 0 159.14 159.52 9.47 o -1 6 0 590.69 598.42 18.34 o 0 6 0 2901.33 2748.95 51.33 o 1 6 0 863.00 747.96 20.85 o 2 6 0 113.57 92.03 7.56 o 3 6 0 926.40 932.21 24.83 o 5 6 0 192.05 226.53 13.58 o 6 6 0 556.61 523.75 21.81 o -7 7 0 102.06 109.49 11.03 o -6 7 0 141.98 132.52 11.56 o -5 7 0 442.62 448.43 19.11 o -4 7 0 1611.32 1551.40 36.54 o -3 7 0 40.60 36.27 4.21 o -2 7 0 871.86 807.81 23.48 o -1 7 0 46.40 49.19 7.31 o 0 7 0 987.60 929.91 28.68 o 1 7 0 1342.14 1309.74 32.20 o 2 7 0 24.55 27.60 3.67 o 3 7 0 812.79 845.77 23.65 o 4 7 0 86.95 85.68 9.64 o 5 7 0 187.88 184.85 12.96 o 6 7 0 507.01 517.93 21.40 o 7 7 0 302.18 299.95 18.05 o -8 8 0 44.40 53.66 10.61 o -7 8 0 202.82 209.64 14.90 o -6 8 0 70.30 88.05 9.30 o -5 8 0 104.40 98.60 10.47 o -4 8 0 1132.33 1191.81 32.47 o -3 8 0 126.78 157.92 11.18 o -2 8 0 475.75 470.50 18.47 o -1 8 0 291.04 278.99 13.80 o 0 8 0 133.64 105.27 14.86 o 1 8 0 876.09 824.85 26.28 o 2 8 0 186.24 193.41 12.72 o 3 8 0 185.91 180.04 12.27 o 6 8 0 490.71 552.61 22.10 o -7 9 0 58.63 60.37 7.11 o -6 9 0 113.45 94.73 11.50 o -5 9 0 77.83 90.81 11.50 o -4 9 0 594.50 609.28 22.90 o -3 9 0 211.08 191.47 13.19 o -2 9 0 81.87 71.07 9.21 o -1 9 0 554.14 585.68 21.84 o 0 9 0 34.60 43.23 4.93 o 1 9 0 493.81 491.96 21.42 o 2 9 0 99.17 78.10 9.66 o 3 9 0 55.36 60.57 8.90 o 4 9 0 53.92 61.46 9.66 o -4 10 0 130.32 126.59 13.58 o -3 10 0 110.42 113.92 11.26 o -2 10 0 73.01 84.51 10.28 o -1 10 0 27.05 26.22 4.62 o 0 10 0 50.99 41.99 5.35 o 1 10 0 167.52 196.78 14.62 o 2 10 0 295.23 269.93 16.70 o -3 11 0 58.57 65.92 9.90 o -2 11 0 68.47 68.11 10.59 o 0 11 0 54.23 63.57 10.64 o 1 11 0 117.59 96.34 13.97 o -1 -11 1 71.90 68.42 11.14 o 0 -11 1 167.39 165.35 14.22 o 2 -11 1 113.37 114.46 11.96 o -4 -10 1 109.76 125.73 12.54 o -3 -10 1 125.41 91.79 11.68 o -2 -10 1 34.51 33.13 5.19 o -1 -10 1 92.18 83.23 10.66 o 0 -10 1 631.15 655.95 24.08 o 1 -10 1 34.74 41.66 8.77 o 2 -10 1 35.28 28.82 4.71 o 5 -10 1 503.95 507.28 22.04 o -5 -9 1 68.15 81.15 10.30 o -4 -9 1 148.48 142.81 12.60 o -3 -9 1 119.39 114.87 11.44 o -2 -9 1 632.75 683.57 23.59 o -1 -9 1 93.32 92.88 10.78 o 0 -9 1 1311.24 1228.57 32.52 o 1 -9 1 117.77 103.97 9.85 o 2 -9 1 27.64 41.58 7.95 o 3 -9 1 720.99 747.83 24.67 o 5 -9 1 456.69 451.93 19.72 o 6 -9 1 236.86 227.67 15.53 o -5 -8 1 550.62 570.70 23.07 o -4 -8 1 443.66 468.56 18.71 o -3 -8 1 52.86 60.27 8.38 o -2 -8 1 191.64 178.34 11.88 o 0 -8 1 1580.36 1606.42 37.19 o 1 -8 1 1022.83 1088.83 28.93 o 2 -8 1 42.89 64.69 7.77 o 3 -8 1 1052.03 1029.68 28.95 o 4 -8 1 202.46 213.71 13.37 o 5 -8 1 642.42 660.52 23.19 o 6 -8 1 350.65 377.47 17.78 o 7 -8 1 88.18 110.82 11.10 o -7 -7 1 249.08 259.38 16.17 o -6 -7 1 37.01 61.96 8.90 o -5 -7 1 1864.67 1792.94 41.44 o -4 -7 1 226.51 226.72 12.63 o -3 -7 1 95.35 92.03 8.53 o -2 -7 1 178.78 193.94 10.97 o -1 -7 1 1341.28 1450.40 32.91 o 0 -7 1 1649.05 1695.95 38.73 o 1 -7 1 1230.65 1122.79 28.96 o 2 -7 1 128.20 113.65 9.35 o 3 -7 1 229.47 240.71 12.22 o 4 -7 1 596.87 613.39 20.46 o 5 -7 1 417.26 418.54 17.68 o 6 -7 1 969.42 954.00 27.47 o -7 -6 1 356.85 377.47 18.02 o -5 -6 1 404.32 371.82 15.68 o -4 -6 1 1047.96 1132.48 28.66 o -3 -6 1 12.30 8.35 2.61 o -2 -6 1 1131.97 1092.75 27.73 o 0 -6 1 521.81 490.60 15.76 o 1 -6 1 1162.62 1176.28 27.46 o 2 -6 1 545.87 526.70 16.62 o 3 -6 1 222.45 210.94 11.07 o 5 -6 1 473.00 468.30 18.15 o 6 -6 1 172.63 177.66 12.02 o 7 -6 1 319.79 315.10 16.01 o -7 -5 1 292.39 274.33 14.94 o -6 -5 1 364.79 357.02 15.85 o -5 -5 1 231.49 250.06 12.46 o -4 -5 1 1325.64 1314.37 30.41 o -3 -5 1 587.14 677.33 19.84 o -2 -5 1 584.44 656.02 18.55 o -1 -5 1 7387.13 7309.00 108.85 o 0 -5 1 1801.90 1988.26 39.11 o 1 -5 1 57.94 67.79 5.96 o 2 -5 1 3.19 7.09 1.83 o 3 -5 1 110.90 161.29 8.55 o 4 -5 1 601.74 624.17 19.05 o 6 -5 1 464.32 446.83 17.73 o 7 -5 1 22.05 16.95 3.45 o -7 -4 1 66.93 78.77 9.13 o -6 -4 1 118.40 103.46 9.95 o -5 -4 1 119.77 115.01 8.72 o -4 -4 1 495.06 485.25 15.95 o -3 -4 1 3692.93 3883.34 65.78 o -2 -4 1 3879.13 3962.14 77.67 o -1 -4 1 126.14 154.11 7.57 o 0 -4 1 8096.50 7606.73 100.03 o 1 -4 1 4103.03 3701.15 70.45 o 2 -4 1 239.50 215.03 9.69 o 3 -4 1 36.29 43.57 5.28 o 4 -4 1 18.80 20.75 2.66 o 5 -4 1 1071.67 1104.95 27.88 o 6 -4 1 1179.41 1315.63 31.81 o 7 -4 1 47.39 44.92 7.50 o -7 -3 1 58.48 63.67 8.01 o -6 -3 1 54.16 55.53 6.91 o -5 -3 1 95.44 91.30 7.41 o -4 -3 1 1532.53 1411.84 31.52 o -3 -3 1 533.45 581.78 15.94 o -2 -3 1 468.52 414.99 12.94 o -1 -3 1 854.83 721.35 18.43 o 0 -3 1 3844.26 4105.53 63.62 o 1 -3 1 2835.23 2845.88 54.30 o 2 -3 1 14.44 15.62 1.76 o 3 -3 1 3391.45 3310.44 55.63 o 4 -3 1 970.00 1006.75 23.79 o 5 -3 1 1531.19 1421.31 33.06 o 6 -3 1 1361.21 1254.26 31.06 o 7 -3 1 78.39 62.16 8.81 o -7 -2 1 837.40 823.39 24.80 o -6 -2 1 318.03 311.07 13.45 o -5 -2 1 257.63 237.77 10.78 o -4 -2 1 803.35 821.33 21.13 o -3 -2 1 3246.62 3258.17 64.63 o -2 -2 1 685.69 722.98 17.77 o -1 -2 1 2372.59 2285.38 42.58 o 0 -2 1 1333.13 1558.92 31.63 o 1 -2 1 155.67 192.03 7.04 o 2 -2 1 1957.18 2097.62 36.11 o 3 -2 1 2244.68 2108.24 42.63 o 4 -2 1 3950.99 3855.85 75.84 o 5 -2 1 92.80 127.88 8.33 o 6 -2 1 2221.95 2045.79 41.97 o 7 -2 1 246.27 262.88 12.98 o -7 -1 1 511.38 515.36 18.46 o -6 -1 1 490.41 479.94 16.70 o -5 -1 1 328.50 345.37 12.99 o -4 -1 1 3190.29 3278.89 56.08 o -3 -1 1 2688.54 2743.22 55.96 o -2 -1 1 131.07 148.65 6.35 o -1 -1 1 11859.47 12809.00 77.02 o 0 -1 1 2158.19 2968.70 31.24 o 1 -1 1 613.55 815.35 15.97 o 2 -1 1 3004.14 3166.99 47.99 o 3 -1 1 1140.64 1202.63 25.57 o 4 -1 1 1417.75 1308.41 27.59 o 5 -1 1 699.04 778.48 20.21 o 6 -1 1 3849.68 3796.36 72.87 o 7 -1 1 1272.85 1303.24 32.58 o -7 0 1 849.01 889.21 25.01 o -6 0 1 773.11 757.33 21.68 o -5 0 1 82.82 116.10 8.21 o -4 0 1 1683.47 1734.60 34.95 o -3 0 1 11625.10 11180.93 109.39 o -2 0 1 1172.89 1229.45 24.08 o -1 0 1 5723.83 7316.48 50.32 o 1 0 1 6472.80 7321.06 52.56 o 2 0 1 9256.50 9950.22 82.87 o 3 0 1 408.68 373.13 11.29 o 4 0 1 191.01 241.50 9.87 o 5 0 1 661.35 574.45 17.67 o 6 0 1 182.65 203.62 10.70 o 7 0 1 447.70 418.81 16.64 o -7 1 1 20.83 20.46 3.33 o -6 1 1 3371.29 3470.66 68.92 o -5 1 1 722.09 764.72 19.68 o -4 1 1 947.31 906.99 21.05 o -3 1 1 2548.99 2542.38 42.97 o -2 1 1 18851.43 17837.72 114.97 o -1 1 1 3269.78 3917.47 43.07 o 0 1 1 67.85 64.70 3.58 o 1 1 1 4.71 7.43 0.97 o 2 1 1 7.47 13.39 1.49 o 3 1 1 95.75 117.34 6.47 o 4 1 1 1094.85 1245.42 27.36 o 5 1 1 1481.90 1497.07 32.95 o 6 1 1 21.39 27.41 3.39 o 7 1 1 66.75 70.75 7.80 o -7 2 1 56.08 61.66 7.38 o -6 2 1 3644.37 3458.24 60.57 o -5 2 1 9.62 6.14 1.95 o -4 2 1 124.48 112.03 7.26 o -3 2 1 363.23 355.88 11.75 o -2 2 1 2022.92 1914.27 35.61 o -1 2 1 36.22 52.82 4.43 o 0 2 1 2809.26 2876.79 45.74 o 1 2 1 4890.90 4866.43 64.00 o 2 2 1 2069.17 2095.63 38.43 o 3 2 1 796.37 825.05 19.72 o 4 2 1 65.69 66.13 6.30 o 5 2 1 246.82 255.93 11.79 o 7 2 1 693.74 736.42 21.72 o -7 3 1 70.50 58.51 7.48 o -6 3 1 873.61 905.23 24.47 o -5 3 1 395.44 446.03 15.30 o -4 3 1 609.10 594.73 17.05 o -3 3 1 2898.21 3005.55 52.99 o -2 3 1 837.47 792.60 19.68 o -1 3 1 280.33 313.57 10.58 o 0 3 1 10.04 10.75 1.62 o 1 3 1 1964.20 1746.65 36.67 o 2 3 1 36.33 28.34 4.26 o 3 3 1 49.86 42.49 4.89 o 4 3 1 464.39 443.37 14.45 o 5 3 1 487.21 438.29 15.96 o 6 3 1 768.52 768.53 23.25 o 7 3 1 1082.43 950.92 27.82 o -7 4 1 111.53 99.23 9.24 o -6 4 1 329.42 292.96 13.49 o -5 4 1 47.51 51.26 6.37 o -4 4 1 220.65 202.72 9.77 o -3 4 1 594.63 588.54 16.96 o -2 4 1 379.71 351.80 12.16 o -1 4 1 6034.90 5833.38 88.50 o 0 4 1 361.32 373.09 12.52 o 1 4 1 125.69 150.98 7.96 o 2 4 1 568.98 463.71 15.33 o 4 4 1 951.36 959.62 25.20 o 5 4 1 323.55 368.15 15.12 o 6 4 1 443.13 393.96 16.14 o 7 4 1 3304.10 3326.19 69.66 o -6 5 1 462.81 463.36 18.05 o -5 5 1 31.97 39.48 6.47 o -4 5 1 261.00 273.08 11.97 o -3 5 1 577.10 627.04 18.46 o -2 5 1 320.14 311.75 12.34 o -1 5 1 1056.95 1081.53 24.24 o 0 5 1 2969.89 2894.93 55.42 o 1 5 1 755.44 667.86 18.39 o 2 5 1 1950.98 2104.87 43.74 o 3 5 1 39.66 39.48 6.15 o 4 5 1 2783.64 2797.16 55.14 o 5 5 1 639.13 626.06 20.03 o 6 5 1 1979.12 1997.18 43.17 o -6 6 1 418.87 410.77 16.48 o -5 6 1 414.28 410.01 16.98 o -4 6 1 223.90 225.39 11.64 o -3 6 1 1501.04 1402.08 31.89 o -1 6 1 4092.15 4064.24 72.16 o 0 6 1 811.49 789.88 21.43 o 1 6 1 200.79 199.65 10.59 o 2 6 1 3180.21 3045.86 56.84 o 4 6 1 1342.67 1330.47 33.84 o 5 6 1 21.91 27.40 4.12 o 6 6 1 43.58 41.42 8.50 o 7 6 1 469.06 541.02 20.39 o -7 7 1 120.94 106.45 10.75 o -6 7 1 152.57 155.69 12.21 o -5 7 1 1571.43 1483.49 38.18 o -4 7 1 56.32 52.09 8.07 o -3 7 1 522.17 552.95 19.12 o -2 7 1 16.46 23.99 3.61 o -1 7 1 92.82 77.65 8.17 o 0 7 1 1443.15 1376.88 32.54 o 1 7 1 10.04 13.39 2.65 o 2 7 1 524.51 531.06 19.03 o 3 7 1 233.55 238.35 13.53 o 4 7 1 59.90 51.63 8.58 o 5 7 1 1333.06 1293.08 33.82 o 7 7 1 58.97 73.12 10.87 o -7 8 1 121.74 159.51 12.20 o -6 8 1 190.36 182.44 13.56 o -5 8 1 1014.13 1030.04 30.59 o -4 8 1 12.69 15.02 3.30 o -2 8 1 732.39 742.65 22.85 o -1 8 1 183.31 198.39 11.99 o 0 8 1 327.21 357.26 15.13 o 1 8 1 31.21 32.12 4.25 o 2 8 1 43.96 40.85 7.96 o 3 8 1 231.37 245.66 13.94 o 4 8 1 204.02 221.20 13.61 o 5 8 1 463.78 470.76 19.02 o 6 8 1 182.74 197.31 15.35 o -5 9 1 304.33 268.89 15.63 o -3 9 1 95.55 99.36 10.76 o -2 9 1 64.74 79.67 8.96 o -1 9 1 32.15 37.82 7.66 o 0 9 1 306.82 328.32 15.43 o 1 9 1 216.30 188.32 13.25 o 2 9 1 92.51 85.68 9.76 o 5 9 1 142.24 138.29 13.00 o -5 10 1 153.14 138.29 14.20 o -2 10 1 54.21 68.42 9.99 o 0 10 1 87.26 92.15 9.88 o -2 11 1 113.75 117.33 11.56 o 0 11 1 60.44 51.72 10.24 o -1 -11 2 189.51 164.53 15.16 o 1 -11 2 227.93 179.36 13.95 o 3 -11 2 63.81 71.07 10.82 o -4 -10 2 272.55 269.72 16.90 o -3 -10 2 291.40 296.00 17.27 o -2 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