#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201658.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_2201658_Fobs loop_ _publ_author_name 'Sun, Yan-Qiong' 'Zhang, Jie' 'Yang, Guo-Yu' _publ_section_title ; Guanidinium pyromellitate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o904 _journal_page_last o906 _journal_volume 58 _journal_year 2002 _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 100.501 _cell_angle_gamma 90.000 _cell_length_a 3.7949 _cell_length_b 20.1494 _cell_length_c 10.3903 _exptl_crystal_F_000 388.00 _reflns_d_resolution_high 0.8385 _[local]_cod_data_source_file wn6109Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' WN6109 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 135.53 _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 0 576.92 605.13 16.09 o 4 0 0 2.03 -1.16 1.16 o 1 1 0 374.46 341.13 6.39 o 2 1 0 216.58 209.30 4.37 o 3 1 0 6.39 7.68 2.61 o 4 1 0 0.49 -0.94 0.94 o 0 2 0 513.49 488.67 12.33 o 1 2 0 9.43 12.35 0.55 o 2 2 0 1.41 0.80 0.72 o 3 2 0 4.08 4.83 0.83 o 4 2 0 0.70 -1.80 3.32 o 1 3 0 2199.97 2017.21 29.44 o 2 3 0 139.43 153.77 10.39 o 3 3 0 201.78 206.81 6.94 o 4 3 0 8.00 13.86 2.01 o 0 4 0 1934.86 1981.90 49.80 o 1 4 0 4.04 4.26 0.35 o 2 4 0 169.52 193.44 5.22 o 3 4 0 26.67 24.65 1.26 o 4 4 0 0.64 2.27 1.61 o 1 5 0 22.92 17.96 0.63 o 2 5 0 5.02 4.44 0.79 o 3 5 0 9.24 8.70 3.85 o 4 5 0 13.70 11.94 2.05 o 0 6 0 5658.68 5465.63 137.03 o 1 6 0 9.38 7.12 0.86 o 2 6 0 46.11 40.27 1.34 o 3 6 0 24.97 21.63 2.25 o 4 6 0 1.24 -0.63 0.63 o 1 7 0 933.24 975.58 14.45 o 2 7 0 250.19 255.00 11.83 o 3 7 0 46.40 64.55 3.23 o 4 7 0 2.10 2.35 1.94 o 0 8 0 3074.85 2640.12 66.41 o 1 8 0 191.46 184.72 6.33 o 2 8 0 2.74 2.78 1.12 o 3 8 0 4.60 0.92 1.13 o 4 8 0 5.45 2.36 0.89 o 1 9 0 475.76 509.70 16.40 o 2 9 0 133.61 125.48 3.63 o 3 9 0 35.86 30.97 8.06 o 4 9 0 13.80 7.05 1.09 o 0 10 0 28.71 25.50 1.14 o 1 10 0 5.01 3.32 0.42 o 2 10 0 62.11 67.36 4.40 o 3 10 0 10.63 14.52 7.31 o 4 10 0 12.42 7.23 1.24 o 1 11 0 387.84 391.74 6.12 o 2 11 0 10.63 5.31 0.97 o 3 11 0 151.05 119.72 4.43 o 0 12 0 87.54 79.75 6.98 o 1 12 0 17.75 15.63 1.78 o 2 12 0 174.53 164.70 8.99 o 3 12 0 27.92 20.39 2.01 o 1 13 0 7.16 10.57 0.97 o 2 13 0 352.14 343.52 18.42 o 3 13 0 29.92 20.78 2.12 o 0 14 0 669.43 684.54 12.67 o 1 14 0 224.50 186.63 7.86 o 2 14 0 65.77 58.43 6.85 o 3 14 0 9.21 8.56 1.77 o 1 15 0 1.95 0.62 1.42 o 2 15 0 138.59 128.55 6.65 o 3 15 0 0.05 -1.38 1.38 o 0 16 0 6.10 5.22 1.14 o 1 16 0 67.63 59.91 3.36 o 2 16 0 20.75 22.58 2.70 o 3 16 0 59.26 58.62 3.40 o 1 17 0 201.61 167.68 4.05 o 2 17 0 48.20 50.09 2.37 o 3 17 0 84.49 76.47 3.97 o 0 18 0 42.37 27.33 2.10 o 1 18 0 31.47 33.42 2.31 o 2 18 0 13.16 8.42 5.26 o 1 19 0 60.47 58.22 3.21 o 2 19 0 11.23 11.38 1.88 o 0 20 0 49.60 48.66 2.84 o 1 20 0 0.14 1.90 1.64 o 2 20 0 1.56 -0.89 1.83 o 1 21 0 129.44 138.60 6.71 o 2 21 0 0.46 -1.55 1.55 o 0 22 0 14.62 14.60 2.01 o 1 22 0 0.85 5.84 1.28 o 1 23 0 0.43 3.55 1.29 o -3 0 1 6.90 8.56 1.29 o -1 0 1 340.59 436.08 15.03 o 1 0 1 293.76 222.71 6.05 o -4 1 1 16.88 11.75 2.09 o -3 1 1 1.07 0.63 2.34 o -2 1 1 274.14 292.23 5.85 o -1 1 1 1027.04 959.24 14.14 o 0 1 1 648.69 677.96 15.80 o 1 1 1 553.20 526.11 11.13 o 2 1 1 86.65 95.38 6.02 o 3 1 1 1.92 0.60 0.73 o 4 1 1 5.97 9.41 2.71 o -4 2 1 0.02 2.93 2.29 o -3 2 1 71.01 84.08 4.86 o -2 2 1 110.62 126.73 2.91 o -1 2 1 3325.73 3250.22 71.70 o 0 2 1 779.62 765.55 11.14 o 1 2 1 0.97 -0.43 0.49 o 2 2 1 308.11 277.83 5.61 o 3 2 1 1.88 2.25 1.74 o 4 2 1 21.96 18.86 2.60 o -4 3 1 5.90 4.42 0.56 o -3 3 1 22.08 22.42 2.42 o -2 3 1 133.17 152.06 4.21 o -1 3 1 1026.21 989.10 17.83 o 0 3 1 294.10 220.23 6.12 o 1 3 1 2505.34 2335.00 46.33 o 2 3 1 670.83 685.23 12.84 o 3 3 1 21.95 22.45 1.31 o 4 3 1 4.34 6.21 1.27 o -4 4 1 2.41 2.97 0.79 o -3 4 1 51.06 41.78 4.22 o -2 4 1 14.59 13.26 1.62 o -1 4 1 96.72 97.49 2.90 o 0 4 1 1347.88 1289.68 18.76 o 1 4 1 914.02 859.56 12.74 o 2 4 1 499.25 531.44 11.73 o 3 4 1 59.24 65.80 2.12 o 4 4 1 14.62 13.62 1.88 o -4 5 1 0.64 0.24 0.70 o -3 5 1 16.54 11.81 0.76 o -2 5 1 323.40 294.32 10.79 o -1 5 1 2014.95 1812.22 54.40 o 0 5 1 8.48 12.07 0.57 o 1 5 1 31.27 34.61 1.30 o 2 5 1 224.88 227.78 4.77 o 3 5 1 42.42 44.38 1.74 o 4 5 1 1.92 9.76 1.88 o -4 6 1 1.33 0.55 0.74 o -3 6 1 30.15 21.72 1.53 o -2 6 1 14.45 9.42 0.68 o -1 6 1 73.46 78.06 2.41 o 0 6 1 53.77 50.10 1.12 o 1 6 1 384.47 356.34 8.96 o 2 6 1 452.26 469.14 7.42 o 3 6 1 26.65 24.24 1.75 o 4 6 1 6.53 5.31 1.77 o -4 7 1 4.86 2.33 0.94 o -3 7 1 20.29 18.62 1.61 o -2 7 1 25.32 23.81 3.17 o -1 7 1 1072.32 998.26 19.93 o 0 7 1 446.63 401.37 12.59 o 1 7 1 46.62 52.41 1.13 o 2 7 1 169.30 169.36 3.07 o 3 7 1 4.38 3.25 1.27 o 4 7 1 13.94 15.19 2.10 o -4 8 1 4.30 2.73 1.07 o -3 8 1 116.64 88.21 3.41 o -2 8 1 184.98 160.38 3.43 o -1 8 1 55.61 53.84 1.57 o 0 8 1 102.19 100.65 3.87 o 1 8 1 26.73 28.48 1.04 o 2 8 1 0.01 -0.18 1.08 o 3 8 1 9.66 8.60 1.42 o 4 8 1 9.20 11.96 2.16 o -4 9 1 7.28 4.72 1.22 o -3 9 1 6.78 8.17 1.44 o -2 9 1 1.62 1.58 0.80 o -1 9 1 123.41 132.86 3.08 o 0 9 1 2000.78 2018.53 29.45 o 1 9 1 802.63 767.02 11.52 o 2 9 1 133.59 120.46 3.91 o 3 9 1 42.73 51.63 2.86 o 4 9 1 7.00 14.50 2.36 o -4 10 1 13.13 8.86 1.46 o -3 10 1 7.49 4.74 1.40 o -2 10 1 10.89 11.97 1.55 o -1 10 1 646.68 657.72 17.95 o 0 10 1 1047.00 1104.28 16.28 o 1 10 1 53.53 44.85 1.59 o 2 10 1 72.55 74.39 6.75 o 3 10 1 6.52 12.18 1.86 o -4 11 1 11.48 8.56 1.53 o -3 11 1 146.39 111.12 4.19 o -2 11 1 102.90 96.34 3.89 o -1 11 1 1108.81 1268.75 102.31 o 0 11 1 675.64 734.69 27.36 o 1 11 1 14.45 13.44 0.56 o 2 11 1 0.91 -0.04 1.20 o 3 11 1 127.38 143.77 5.50 o -3 12 1 12.60 11.16 1.83 o -2 12 1 13.78 12.22 1.20 o -1 12 1 457.65 499.00 23.44 o 0 12 1 146.96 138.82 5.62 o 1 12 1 7.57 6.91 0.51 o 2 12 1 510.74 530.09 18.43 o 3 12 1 60.15 55.60 11.80 o -3 13 1 44.37 34.10 2.49 o -2 13 1 0.09 -0.86 0.86 o -1 13 1 24.58 20.06 1.15 o 0 13 1 23.68 20.02 2.05 o 1 13 1 13.32 12.94 1.00 o 2 13 1 6.63 3.36 0.79 o 3 13 1 0.50 1.05 2.25 o -3 14 1 5.02 4.54 1.49 o -2 14 1 6.28 4.95 2.50 o -1 14 1 18.27 15.19 1.80 o 0 14 1 193.54 187.02 11.54 o 1 14 1 44.16 35.84 3.32 o 2 14 1 65.78 64.19 5.19 o 3 14 1 9.68 8.06 1.80 o -3 15 1 2.81 3.17 1.96 o -2 15 1 26.70 23.16 4.31 o -1 15 1 13.28 9.10 1.68 o 0 15 1 36.92 33.42 2.19 o 1 15 1 19.21 18.44 1.21 o 2 15 1 330.64 337.56 31.62 o 3 15 1 73.23 56.67 3.19 o -3 16 1 205.35 213.87 7.45 o -2 16 1 23.46 20.69 1.69 o -1 16 1 68.90 62.30 3.57 o 0 16 1 10.18 10.03 0.95 o 1 16 1 300.45 271.06 9.24 o 2 16 1 65.41 55.21 4.23 o 3 16 1 2.37 -0.42 1.30 o -3 17 1 4.60 4.41 2.18 o -2 17 1 4.76 6.43 2.08 o -1 17 1 38.06 42.02 2.21 o 0 17 1 23.46 16.52 1.21 o 1 17 1 17.79 21.89 3.05 o 2 17 1 467.95 491.53 15.47 o 3 17 1 14.74 18.18 2.11 o -2 18 1 83.70 77.37 4.06 o -1 18 1 3.63 6.00 1.31 o 0 18 1 241.60 231.26 5.17 o 1 18 1 103.14 94.60 9.55 o 2 18 1 85.31 83.43 14.05 o -2 19 1 131.50 141.57 7.03 o -1 19 1 9.33 4.47 1.46 o 0 19 1 46.04 37.25 1.66 o 1 19 1 62.10 68.91 3.40 o 2 19 1 12.53 15.15 2.57 o -2 20 1 0.07 2.17 1.61 o -1 20 1 198.75 175.41 6.29 o 0 20 1 54.72 45.89 1.96 o 1 20 1 127.94 136.54 8.31 o 2 20 1 4.08 10.44 2.14 o -2 21 1 1.02 -0.24 2.18 o -1 21 1 79.78 79.06 2.70 o 0 21 1 94.95 81.46 2.71 o 1 21 1 36.08 40.26 2.99 o 2 21 1 11.82 16.83 2.64 o -1 22 1 1.08 1.01 1.18 o 0 22 1 3.86 7.71 1.88 o 1 22 1 20.51 15.81 2.16 o -1 23 1 1.27 2.44 1.28 o 0 23 1 23.23 25.75 1.84 o 1 23 1 0.73 -1.77 1.77 o -4 0 2 0.29 2.21 0.83 o -2 0 2 180.40 184.42 5.44 o 0 0 2 2453.12 2519.34 63.26 o 2 0 2 141.34 128.86 4.26 o 4 0 2 22.98 23.62 2.40 o -4 1 2 7.79 4.13 0.63 o -3 1 2 0.53 0.49 0.63 o -2 1 2 34.25 36.43 2.13 o -1 1 2 18368.02 17093.57 302.55 o 0 1 2 980.93 914.71 16.35 o 1 1 2 710.63 683.61 25.49 o 2 1 2 105.66 103.63 2.63 o 3 1 2 1.25 0.48 1.30 o 4 1 2 10.93 16.50 2.65 o -4 2 2 10.44 5.95 0.83 o -3 2 2 151.77 126.79 2.89 o -2 2 2 41.81 35.78 1.21 o -1 2 2 10196.81 9606.79 170.20 o 0 2 2 1319.79 1315.18 23.46 o 1 2 2 0.80 0.63 0.40 o 2 2 2 128.32 120.33 2.91 o 3 2 2 28.68 27.03 1.50 o 4 2 2 118.34 162.76 4.23 o -4 3 2 0.44 1.79 0.76 o -3 3 2 4.89 7.82 0.73 o -2 3 2 12.73 11.02 1.96 o -1 3 2 767.82 704.12 57.92 o 0 3 2 5.11 6.86 0.35 o 1 3 2 65.56 59.02 1.16 o 2 3 2 157.30 157.67 8.41 o 3 3 2 0.83 1.40 0.84 o 4 3 2 0.05 2.15 1.31 o -4 4 2 13.54 8.25 1.18 o -3 4 2 4.85 5.16 0.91 o -2 4 2 26.76 21.85 1.36 o -1 4 2 118.65 130.27 10.49 o 0 4 2 739.79 732.63 10.78 o 1 4 2 42.64 39.60 0.99 o 2 4 2 129.54 149.91 10.12 o 3 4 2 33.62 33.83 3.04 o 4 4 2 19.38 18.21 2.25 o -4 5 2 0.02 0.37 0.85 o -3 5 2 2.67 1.29 0.57 o -2 5 2 1.11 1.18 0.44 o -1 5 2 1431.47 1425.35 136.66 o 0 5 2 244.27 213.58 3.29 o 1 5 2 2756.88 2824.20 41.16 o 2 5 2 150.01 143.82 2.76 o 3 5 2 16.32 15.56 1.21 o 4 5 2 23.75 27.18 2.51 o -4 6 2 9.61 6.75 1.29 o -3 6 2 0.37 0.17 0.90 o -2 6 2 85.29 67.82 6.22 o -1 6 2 0.43 2.59 1.13 o 0 6 2 114.52 92.82 1.85 o 1 6 2 3.51 2.72 0.38 o 2 6 2 0.17 0.03 0.44 o 3 6 2 8.05 8.94 1.19 o 4 6 2 29.04 39.40 3.01 o -4 7 2 0.24 1.03 1.07 o -3 7 2 0.02 2.01 1.11 o -2 7 2 8.69 6.52 1.31 o -1 7 2 52.51 50.56 2.25 o 0 7 2 7.57 7.15 0.68 o 1 7 2 96.26 104.17 2.79 o 2 7 2 5.93 5.55 0.61 o 3 7 2 35.09 41.04 1.83 o 4 7 2 0.35 -1.14 1.14 o -4 8 2 11.62 8.99 1.55 o -3 8 2 63.43 54.23 2.84 o -2 8 2 234.40 220.58 29.80 o -1 8 2 637.32 653.42 78.37 o 0 8 2 1117.83 1222.57 27.02 o 1 8 2 299.28 294.39 5.42 o 2 8 2 121.24 117.72 2.34 o 3 8 2 5.81 3.73 1.38 o -4 9 2 49.76 39.40 2.23 o -3 9 2 0.94 1.75 1.09 o -2 9 2 55.50 61.45 3.10 o -1 9 2 611.77 675.06 64.23 o 0 9 2 883.99 912.11 29.58 o 1 9 2 519.57 547.10 8.40 o 2 9 2 6.55 5.82 0.61 o 3 9 2 2.04 3.41 1.38 o -4 10 2 1.08 1.66 1.29 o -3 10 2 51.95 49.25 2.68 o -2 10 2 16.29 10.37 1.59 o -1 10 2 217.11 203.80 4.49 o 0 10 2 66.09 64.48 1.51 o 1 10 2 11.87 12.30 0.74 o 2 10 2 15.56 14.77 1.47 o 3 10 2 3.58 4.06 1.61 o -4 11 2 0.04 3.67 1.46 o -3 11 2 54.40 56.28 3.04 o -2 11 2 13.86 11.51 1.64 o -1 11 2 37.40 29.74 4.19 o 0 11 2 135.98 124.85 4.78 o 1 11 2 9.89 7.47 0.82 o 2 11 2 210.95 239.28 8.31 o 3 11 2 33.51 29.69 2.44 o -3 12 2 7.64 7.92 1.73 o -2 12 2 8.66 6.11 1.18 o -1 12 2 66.74 61.01 6.27 o 0 12 2 623.17 606.55 14.78 o 1 12 2 207.73 204.69 6.07 o 2 12 2 451.17 498.79 10.07 o 3 12 2 52.43 63.27 2.50 o -3 13 2 76.99 66.02 3.41 o -2 13 2 20.69 23.35 3.11 o -1 13 2 217.92 229.82 19.09 o 0 13 2 22.43 24.01 2.98 o 1 13 2 87.74 92.78 2.50 o 2 13 2 15.44 13.16 1.44 o 3 13 2 0.12 2.59 1.33 o -3 14 2 51.94 46.89 3.21 o -2 14 2 4.52 3.33 1.51 o -1 14 2 50.90 48.37 9.97 o 0 14 2 76.60 70.15 2.94 o 1 14 2 772.57 775.73 17.18 o 2 14 2 45.52 50.12 2.77 o 3 14 2 47.59 48.94 2.45 o -3 15 2 0.01 1.35 1.97 o -2 15 2 77.11 80.54 2.91 o -1 15 2 8.46 7.46 0.87 o 0 15 2 81.21 80.80 2.10 o 1 15 2 467.41 489.38 14.92 o 2 15 2 120.95 126.81 5.61 o 3 15 2 11.54 11.82 3.69 o -3 16 2 0.02 0.17 2.23 o -2 16 2 1.76 2.28 1.50 o -1 16 2 27.94 19.02 1.59 o 0 16 2 301.44 308.46 9.04 o 1 16 2 0.33 -0.37 1.87 o 2 16 2 0.90 3.25 1.55 o 3 16 2 0.23 -0.12 2.80 o -3 17 2 0.65 -1.97 1.97 o -2 17 2 7.85 7.55 2.92 o -1 17 2 11.68 6.06 0.93 o 0 17 2 4.36 6.06 0.92 o 1 17 2 22.56 22.57 1.38 o 2 17 2 256.94 275.14 23.77 o -2 18 2 59.10 57.79 2.57 o -1 18 2 18.67 12.13 1.11 o 0 18 2 155.21 141.71 9.44 o 1 18 2 3.12 2.09 1.31 o 2 18 2 11.85 12.58 3.95 o -2 19 2 60.99 60.75 2.54 o 0 19 2 39.44 33.78 1.62 o 1 19 2 20.83 22.62 2.25 o 2 19 2 72.64 76.28 4.00 o -2 20 2 11.93 10.33 3.76 o -1 20 2 5.04 1.40 1.57 o 0 20 2 53.83 53.92 2.10 o 1 20 2 19.73 24.30 2.27 o 2 20 2 0.80 1.57 1.90 o -2 21 2 17.18 21.13 3.08 o -1 21 2 0.69 -1.31 1.31 o 0 21 2 75.68 84.11 2.73 o 1 21 2 6.42 4.63 1.88 o -1 22 2 0.00 0.52 1.49 o 0 22 2 1.93 3.43 1.30 o 1 22 2 9.30 12.42 2.36 o -1 23 2 55.35 52.32 2.51 o 0 23 2 65.84 68.08 4.67 o -3 0 3 111.20 95.29 3.34 o -1 0 3 1381.61 1425.16 36.20 o 1 0 3 1892.01 1878.22 48.62 o 3 0 3 116.56 140.09 5.22 o -4 1 3 15.07 15.58 1.03 o -3 1 3 0.13 -1.04 1.57 o -2 1 3 256.51 264.96 5.28 o -1 1 3 688.32 719.76 13.06 o 0 1 3 535.88 603.31 19.79 o 1 1 3 2016.89 2113.37 30.89 o 2 1 3 11.98 9.23 2.07 o 3 1 3 55.03 62.18 2.26 o 4 1 3 5.77 4.07 1.35 o -4 2 3 1.42 2.45 0.90 o -3 2 3 0.35 -0.04 0.54 o -2 2 3 93.98 97.18 3.44 o -1 2 3 482.25 415.31 7.95 o 0 2 3 2748.58 2639.95 86.22 o 1 2 3 161.23 165.96 4.23 o 2 2 3 109.68 113.09 2.81 o 3 2 3 32.41 36.50 3.16 o 4 2 3 1.75 3.59 3.16 o -4 3 3 0.15 0.41 0.98 o -3 3 3 0.33 0.63 1.20 o -2 3 3 2389.44 2341.76 42.03 o -1 3 3 206.38 234.50 4.48 o 0 3 3 18.46 21.50 1.01 o 1 3 3 166.86 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