#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/42/2204216.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_2204216_Fobs loop_ _publ_author_name 'Qu, Yang' 'Liu, Zhao-Di' 'Tan, Min-Yu' 'Zhu, Hai-Liang' _publ_section_title ; Bis[tetraamminezinc(II)] tetrapicrate trihydrate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1343 _journal_page_last m1345 _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 85.002 _cell_angle_beta 83.941 _cell_angle_gamma 80.575 _cell_length_a 7.0556 _cell_length_b 18.2020 _cell_length_c 18.7145 _exptl_crystal_F_000 1260.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file ob6408Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 040301b in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 241.51 _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 14.68 47.02 15.31 o 2 0 0 11132.46 11030.99 117.54 o 3 0 0 3759.67 3962.88 45.46 o 4 0 0 581.64 616.75 47.22 o 5 0 0 1176.36 1255.38 34.35 o 6 0 0 418.36 360.66 24.23 o 7 0 0 23.59 11.13 18.07 o 8 0 0 0.13 24.69 31.02 o -8 1 0 117.05 104.11 36.74 o -7 1 0 0.68 -11.16 18.45 o -6 1 0 148.41 147.98 19.80 o -5 1 0 564.48 607.32 26.10 o -4 1 0 1902.89 1846.45 53.73 o -3 1 0 381.19 398.39 17.50 o -2 1 0 3243.95 3462.99 98.58 o -1 1 0 140.24 136.60 6.42 o 2 1 0 7755.53 7669.20 80.60 o 3 1 0 5380.57 5524.28 71.51 o 4 1 0 142.76 116.01 29.04 o 5 1 0 103.16 95.42 17.04 o 6 1 0 6.10 15.41 17.02 o 7 1 0 213.58 234.60 24.91 o 8 1 0 16.91 47.41 31.21 o -8 2 0 10.21 4.35 29.83 o -7 2 0 20.00 0.34 20.25 o -6 2 0 39.71 32.11 17.55 o -5 2 0 915.17 963.64 35.66 o -4 2 0 821.93 859.93 39.06 o -3 2 0 7721.67 8430.22 104.59 o -2 2 0 5744.86 5923.42 51.48 o -1 2 0 9428.25 8922.45 161.60 o 0 2 0 2405.39 2744.21 34.18 o 1 2 0 7322.13 7014.51 66.77 o 3 2 0 6381.07 7161.29 92.26 o 4 2 0 111.35 46.55 51.56 o 5 2 0 215.81 195.99 20.36 o 6 2 0 62.82 77.70 18.04 o 7 2 0 8.01 16.00 28.84 o 8 2 0 24.27 17.78 30.23 o -7 3 0 63.35 58.33 20.35 o -6 3 0 755.61 670.31 30.63 o -5 3 0 81.81 82.04 16.79 o -4 3 0 22.71 23.31 18.77 o -3 3 0 541.20 598.53 21.00 o -2 3 0 1056.56 1240.95 24.16 o -1 3 0 829.67 768.10 15.98 o 0 3 0 19.46 41.49 8.10 o 1 3 0 14.45 20.59 6.52 o 2 3 0 1995.41 2103.35 41.88 o 3 3 0 53.33 60.85 17.38 o 4 3 0 2913.53 2822.64 65.19 o 5 3 0 2450.59 2246.13 43.59 o 6 3 0 235.13 214.61 22.61 o 7 3 0 151.22 151.52 34.18 o 8 3 0 34.94 24.89 30.82 o -7 4 0 12.33 11.09 20.45 o -6 4 0 361.97 304.10 24.47 o -5 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2214.81 2309.43 38.57 o -1 6 0 1260.05 1402.52 38.52 o 0 6 0 9453.93 10184.84 110.63 o 1 6 0 9385.40 8754.36 98.78 o 2 6 0 2067.89 1959.28 32.47 o 3 6 0 2274.16 2140.29 52.94 o 4 6 0 194.36 256.03 27.26 o 5 6 0 280.67 242.40 32.00 o 6 6 0 39.30 34.57 27.46 o 7 6 0 199.69 178.39 35.36 o 8 6 0 0.39 8.89 29.83 o -7 7 0 36.93 31.60 20.89 o -6 7 0 174.30 161.33 21.77 o -5 7 0 186.77 211.13 21.40 o -4 7 0 5.15 2.85 14.65 o -3 7 0 1460.51 1492.85 36.15 o -2 7 0 849.86 973.15 27.58 o -1 7 0 72.15 95.77 12.85 o 1 7 0 78.64 68.55 17.19 o 2 7 0 848.50 779.35 32.40 o 3 7 0 1809.95 1711.79 35.76 o 4 7 0 36.06 64.20 22.92 o 5 7 0 894.97 916.84 45.44 o 6 7 0 84.25 105.69 27.85 o 7 7 0 85.76 62.03 31.41 o 8 7 0 112.75 99.96 33.78 o -7 8 0 2.43 22.26 21.02 o -6 8 0 23.84 46.03 19.26 o -5 8 0 299.01 284.39 23.84 o -4 8 0 164.97 152.47 19.16 o -3 8 0 500.34 469.25 28.55 o -2 8 0 11673.47 12269.16 101.90 o -1 8 0 2576.47 2774.60 43.22 o 0 8 0 1951.50 2082.80 53.34 o 1 8 0 1652.40 1697.57 48.20 o 2 8 0 444.42 372.58 27.46 o 3 8 0 706.21 718.63 25.70 o 4 8 0 6959.87 6955.83 80.11 o 5 8 0 0.78 9.09 24.69 o 6 8 0 95.60 108.06 31.21 o 7 8 0 35.97 24.30 27.46 o 8 8 0 26.53 12.05 32.79 o -6 9 0 371.33 346.68 27.68 o -5 9 0 28.69 6.74 17.56 o -4 9 0 5.57 4.37 16.51 o -3 9 0 0.63 5.29 14.84 o -2 9 0 1886.38 1901.06 40.59 o -1 9 0 424.74 503.65 28.94 o 0 9 0 45.58 22.92 21.34 o 1 9 0 261.76 195.18 25.88 o 2 9 0 1346.31 1371.21 47.61 o 3 9 0 175.70 146.98 25.09 o 4 9 0 225.90 233.31 22.86 o 5 9 0 461.33 430.88 27.34 o 6 9 0 0.63 9.56 19.58 o 7 9 0 476.64 480.45 44.05 o 8 9 0 20.10 53.14 35.76 o -6 10 0 4.66 31.43 19.41 o -5 10 0 59.71 68.08 21.01 o -4 10 0 81.00 82.65 18.68 o -3 10 0 2065.50 2056.99 67.37 o -2 10 0 16.58 20.62 17.58 o -1 10 0 12774.17 12447.67 105.26 o 0 10 0 1169.08 1407.37 51.56 o 1 10 0 4906.36 4976.56 91.86 o 2 10 0 2801.71 2861.36 70.53 o 3 10 0 1219.96 1123.09 48.40 o 4 10 0 6.28 8.65 17.95 o 5 10 0 319.28 321.49 27.50 o 6 10 0 202.56 176.49 26.45 o 7 10 0 40.37 47.47 22.63 o -6 11 0 61.32 93.23 23.40 o -5 11 0 99.52 99.84 21.97 o -4 11 0 413.93 414.20 27.50 o -3 11 0 264.89 265.08 22.74 o -2 11 0 663.08 685.84 28.49 o -1 11 0 110.68 117.35 25.68 o 0 11 0 214.47 317.67 30.82 o 1 11 0 456.03 473.53 34.77 o 2 11 0 1713.50 1769.09 60.85 o 3 11 0 206.42 193.80 28.84 o 4 11 0 861.64 857.18 47.22 o 5 11 0 3.10 29.48 18.15 o 6 11 0 357.39 378.71 30.10 o 7 11 0 9.11 23.92 24.73 o -6 12 0 79.42 74.79 22.87 o -5 12 0 47.13 39.83 19.86 o -4 12 0 614.84 661.02 33.64 o -3 12 0 4.30 9.62 17.04 o -2 12 0 449.83 390.23 24.54 o -1 12 0 2257.45 2380.32 72.11 o 0 12 0 847.40 779.35 43.46 o 1 12 0 1787.70 1768.10 61.24 o 2 12 0 590.65 494.67 38.13 o 3 12 0 963.78 866.07 47.41 o 4 12 0 12.10 16.79 26.27 o 5 12 0 224.12 249.51 38.13 o 6 12 0 76.07 56.06 21.49 o 7 12 0 73.91 75.60 24.71 o -5 13 0 128.28 120.34 23.37 o -4 13 0 66.90 89.86 20.30 o -3 13 0 220.63 245.94 23.91 o -2 13 0 1.26 0.30 16.44 o -1 13 0 200.66 269.26 33.39 o 0 13 0 219.32 187.08 29.44 o 1 13 0 247.11 206.84 30.82 o 2 13 0 43.04 25.68 25.68 o 3 13 0 318.92 243.19 33.78 o 4 13 0 1485.79 1379.31 61.04 o 5 13 0 178.11 205.06 34.97 o 6 13 0 61.93 98.18 37.34 o 7 13 0 15.01 15.78 22.70 o -5 14 0 5.66 9.24 20.95 o -4 14 0 220.11 206.36 25.57 o -3 14 0 284.65 275.09 34.28 o -2 14 0 994.21 979.27 54.33 o -1 14 0 309.86 319.44 37.14 o 0 14 0 950.39 1027.28 53.34 o 1 14 0 449.72 432.84 39.51 o 2 14 0 1084.39 1009.89 53.34 o 3 14 0 7.70 18.17 27.46 o 4 14 0 666.77 711.59 51.76 o 5 14 0 355.30 334.06 43.46 o 6 14 0 17.48 24.10 33.58 o 7 14 0 3.26 30.62 38.72 o -5 15 0 99.37 81.41 23.58 o -4 15 0 252.53 223.48 31.31 o -3 15 0 182.94 200.12 36.55 o -2 15 0 90.96 94.04 30.03 o -1 15 0 7.04 52.55 29.04 o 0 15 0 31.69 8.10 26.67 o 1 15 0 65.16 78.63 28.84 o 2 15 0 146.67 128.61 31.41 o 3 15 0 545.07 585.74 46.23 o 4 15 0 49.15 -4.35 31.21 o 5 15 0 161.46 171.48 39.12 o 6 15 0 4.86 38.33 36.15 o -4 16 0 94.69 116.26 23.89 o -3 16 0 109.40 130.19 36.74 o -2 16 0 191.19 237.66 36.15 o -1 16 0 817.34 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