#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:00:30 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180897 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/37/2103720.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_2103720_Fobs loop_ _publ_author_name 'Bertolasi, Valerio' 'Gilli, Paola' 'Ferretti, Valeria' 'Gilli, Gastone' _publ_section_title ; General rules for the packing of hydrogen-bonded crystals as derived from the analysis of squaric acid anions: aminoaromatic nitrogen base co-crystals ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 591 _journal_page_last 598 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.950 _cell_angle_gamma 90.000 _cell_length_a 10.2830 _cell_length_b 7.0680 _cell_length_c 12.6420 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.7120 _cod_data_source_file na01213sup4.hkl _cod_data_source_block 3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' (3) P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 127.06 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 517.82 537.43 6.04 o 2 0 0 38.50 32.69 0.64 o 3 0 0 0.02 0.26 0.16 o 4 0 0 160.47 182.74 1.72 o 5 0 0 7.39 7.64 0.26 o 6 0 0 80.25 92.33 1.61 o 7 0 0 4.82 5.03 0.30 o 8 0 0 187.63 202.69 2.83 o 9 0 0 66.72 50.34 1.47 o 10 0 0 2.25 2.21 0.38 o 11 0 0 25.08 26.46 0.74 o 12 0 0 14.32 12.34 0.59 o 13 0 0 9.64 11.57 0.62 o 14 0 0 27.20 30.40 0.83 o 1 1 0 72.06 58.55 0.73 o 2 1 0 975.66 988.52 12.73 o 3 1 0 133.76 111.87 1.26 o 4 1 0 38.93 38.84 0.94 o 5 1 0 1016.44 998.80 4.57 o 6 1 0 10.78 12.34 0.34 o 7 1 0 36.03 34.91 0.99 o 8 1 0 98.66 96.03 2.03 o 9 1 0 211.07 197.29 3.02 o 10 1 0 5.37 5.42 0.43 o 11 1 0 3.00 3.45 0.41 o 12 1 0 3.98 3.47 0.49 o 13 1 0 9.01 9.83 0.60 o 14 1 0 7.40 10.25 0.66 o 0 2 0 5815.52 6180.39 36.55 o 1 2 0 16143.07 16408.28 67.67 o 2 2 0 399.60 414.75 2.44 o 3 2 0 5.52 7.43 0.24 o 4 2 0 1.31 2.09 0.20 o 5 2 0 31.75 32.37 0.91 o 6 2 0 7.64 7.49 0.30 o 7 2 0 280.70 286.69 3.10 o 8 2 0 73.11 62.02 1.76 o 9 2 0 8.29 10.85 0.45 o 10 2 0 0.60 0.46 0.74 o 11 2 0 11.00 11.25 0.51 o 12 2 0 2.16 2.11 0.46 o 13 2 0 0.37 1.28 0.48 o 14 2 0 1.40 2.89 0.55 o 1 3 0 614.31 652.94 3.48 o 2 3 0 556.04 531.59 3.14 o 3 3 0 2.08 3.23 0.21 o 4 3 0 18.33 21.96 0.63 o 5 3 0 822.23 835.65 4.86 o 6 3 0 980.99 943.54 5.66 o 7 3 0 683.66 673.03 4.97 o 8 3 0 193.77 183.30 2.91 o 9 3 0 138.18 131.06 2.64 o 10 3 0 2.59 3.30 0.40 o 11 3 0 3.35 3.08 0.46 o 12 3 0 0.14 0.77 0.43 o 13 3 0 3.39 1.94 0.53 o 0 4 0 883.90 926.29 4.63 o 1 4 0 7.61 8.57 0.30 o 2 4 0 1044.90 1124.64 5.38 o 3 4 0 17.48 16.76 0.49 o 4 4 0 1.20 1.28 0.26 o 5 4 0 2.96 2.79 0.31 o 6 4 0 94.06 84.68 1.98 o 7 4 0 102.82 92.93 2.15 o 8 4 0 44.10 45.91 1.35 o 9 4 0 18.11 15.61 0.50 o 10 4 0 5.40 3.78 0.45 o 11 4 0 0.00 0.43 0.39 o 12 4 0 1.76 2.66 0.52 o 13 4 0 23.02 22.87 0.76 o 1 5 0 101.69 99.03 1.90 o 2 5 0 111.22 115.09 2.05 o 3 5 0 1.14 0.54 0.28 o 4 5 0 159.86 164.68 2.55 o 5 5 0 237.37 231.87 3.15 o 6 5 0 0.09 0.42 0.31 o 7 5 0 35.03 34.81 1.08 o 8 5 0 22.71 22.60 0.72 o 9 5 0 45.15 46.78 1.36 o 10 5 0 18.71 19.61 0.67 o 11 5 0 10.73 9.78 0.62 o 12 5 0 4.21 4.63 0.57 o 0 6 0 458.36 472.57 4.51 o 1 6 0 149.13 151.34 2.55 o 2 6 0 93.05 89.20 2.10 o 3 6 0 15.17 17.32 0.50 o 4 6 0 45.95 47.38 1.48 o 5 6 0 34.13 32.32 0.95 o 6 6 0 4.89 5.25 0.42 o 7 6 0 3.74 3.23 0.43 o 8 6 0 11.11 10.69 0.55 o 9 6 0 0.17 0.09 0.43 o 10 6 0 0.38 0.68 0.45 o 11 6 0 8.00 9.29 0.63 o 1 7 0 12.68 12.59 0.48 o 2 7 0 1.53 1.68 0.38 o 3 7 0 3.64 4.04 0.43 o 4 7 0 36.75 39.82 1.26 o 5 7 0 22.34 22.49 0.68 o 6 7 0 1.95 0.50 0.81 o 7 7 0 19.79 18.53 0.65 o 8 7 0 34.25 35.71 1.09 o 9 7 0 2.49 1.88 0.52 o 10 7 0 7.23 6.64 0.64 o 0 8 0 0.80 0.21 0.93 o 1 8 0 2.43 2.42 0.45 o 2 8 0 26.21 24.06 0.74 o 3 8 0 15.08 13.02 0.60 o 4 8 0 0.53 0.16 0.21 o 5 8 0 15.70 15.35 0.65 o 6 8 0 11.13 11.54 0.62 o 7 8 0 1.09 1.70 0.51 o 8 8 0 0.41 0.74 0.98 o 1 9 0 0.41 1.87 0.48 o 2 9 0 6.21 6.30 0.58 o 3 9 0 0.24 0.07 1.75 o 4 9 0 7.74 8.69 0.61 o 5 9 0 0.75 0.35 1.11 o 6 9 0 1.07 0.56 0.74 o -14 1 1 1.46 0.57 1.02 o -13 1 1 0.07 0.36 0.47 o -12 1 1 70.65 72.65 2.10 o -11 1 1 8.56 10.41 0.49 o -10 1 1 26.14 23.29 0.65 o -9 1 1 37.62 36.05 1.05 o -8 1 1 123.11 139.69 2.35 o -7 1 1 380.47 417.24 3.58 o -6 1 1 67.22 69.59 1.46 o -5 1 1 95.36 96.24 1.48 o -4 1 1 3611.26 3609.33 33.22 o -3 1 1 1667.40 1724.57 19.93 o -2 1 1 294.89 340.50 1.92 o -1 1 1 6.45 10.39 0.31 o 0 1 1 16.83 12.27 0.81 o 1 1 1 3530.76 3504.68 22.74 o 2 1 1 1096.65 1041.56 13.86 o 3 1 1 1047.67 1051.67 15.69 o 4 1 1 120.94 115.31 1.45 o 5 1 1 2.53 1.55 0.20 o 6 1 1 1376.24 1429.23 6.08 o 7 1 1 1942.79 1962.79 7.85 o 8 1 1 2.18 0.28 0.60 o 9 1 1 0.15 0.31 0.41 o 10 1 1 357.79 342.88 4.13 o 11 1 1 20.03 18.12 0.58 o 12 1 1 5.44 6.22 0.52 o 13 1 1 7.17 8.93 0.59 o 14 1 1 0.57 0.37 0.43 o -14 2 1 5.46 5.81 0.61 o -13 2 1 26.38 27.04 0.74 o -12 2 1 38.91 38.72 1.29 o -11 2 1 17.36 16.37 0.55 o -10 2 1 7.65 7.43 0.46 o -9 2 1 44.35 42.01 1.24 o -8 2 1 1.96 0.25 0.65 o -7 2 1 14.09 16.99 0.49 o -6 2 1 387.00 377.52 3.26 o -5 2 1 36.21 40.58 1.12 o -4 2 1 89.38 97.17 1.49 o -3 2 1 0.33 0.74 0.18 o -2 2 1 140.25 159.70 1.51 o -1 2 1 1597.97 1593.16 18.51 o 0 2 1 956.18 995.00 14.26 o 1 2 1 13210.13 13278.65 60.22 o 2 2 1 2951.83 2965.40 27.81 o 3 2 1 42.38 48.56 1.05 o 4 2 1 28.34 27.54 0.79 o 5 2 1 35.38 33.56 0.88 o 6 2 1 64.13 69.25 1.59 o 7 2 1 0.75 0.37 0.49 o 8 2 1 10.01 7.69 0.38 o 9 2 1 13.66 15.04 0.49 o 10 2 1 4.12 4.07 0.42 o 11 2 1 5.50 6.44 0.46 o 12 2 1 2.16 2.53 0.48 o 13 2 1 0.10 0.72 0.96 o -13 3 1 21.69 25.29 0.80 o -12 3 1 5.36 4.46 0.52 o -11 3 1 14.88 13.37 0.58 o -10 3 1 4.98 5.91 0.44 o -9 3 1 15.48 13.48 0.47 o -8 3 1 18.19 13.34 0.44 o -7 3 1 112.01 112.70 2.20 o -6 3 1 42.69 53.49 1.51 o -5 3 1 185.28 190.82 2.42 o -4 3 1 18.29 17.99 0.51 o -3 3 1 502.56 556.28 3.39 o -2 3 1 354.27 385.04 2.82 o -1 3 1 116.25 129.47 1.54 o 0 3 1 256.94 294.99 7.12 o 1 3 1 47.33 50.81 1.08 o 3 3 1 142.24 147.95 1.84 o 4 3 1 5.69 5.85 0.27 o 5 3 1 59.68 67.66 1.51 o 6 3 1 337.99 332.32 3.34 o 7 3 1 58.14 73.88 1.85 o 8 3 1 22.45 24.69 0.71 o 9 3 1 94.90 91.91 2.37 o 10 3 1 18.78 19.75 0.60 o 11 3 1 0.22 0.26 0.33 o 12 3 1 11.21 11.79 0.60 o 13 3 1 6.67 7.27 0.60 o -13 4 1 0.42 0.65 0.95 o -12 4 1 3.50 5.72 0.55 o -11 4 1 75.57 75.73 2.22 o -10 4 1 0.06 0.16 1.01 o -9 4 1 11.20 9.58 0.49 o -8 4 1 31.10 30.14 0.96 o -7 4 1 16.23 14.13 0.45 o -6 4 1 262.90 259.57 3.21 o -5 4 1 31.48 27.71 0.80 o -4 4 1 45.20 46.79 1.20 o -3 4 1 33.17 28.00 0.84 o -2 4 1 74.98 83.80 1.60 o -1 4 1 109.13 120.40 1.83 o 0 4 1 72.24 84.76 3.44 o 1 4 1 1955.23 1904.42 28.55 o 2 4 1 2868.73 2908.32 36.36 o 3 4 1 1.20 0.11 0.72 o 4 4 1 8.73 7.87 0.31 o 5 4 1 45.31 48.60 1.28 o 6 4 1 3.46 4.91 0.35 o 7 4 1 86.89 77.92 2.04 o 8 4 1 24.29 27.49 0.88 o 9 4 1 0.34 0.19 0.29 o 10 4 1 0.01 0.29 0.32 o 11 4 1 0.67 0.20 0.27 o 12 4 1 11.13 11.70 0.63 o -12 5 1 11.69 10.43 0.64 o -11 5 1 12.52 13.86 0.62 o -10 5 1 0.85 1.22 0.45 o -9 5 1 9.49 9.63 0.49 o -8 5 1 45.31 41.44 1.18 o -7 5 1 13.36 12.09 0.47 o -6 5 1 389.81 379.76 4.19 o -5 5 1 56.49 54.90 1.47 o -4 5 1 16.70 19.01 0.66 o -3 5 1 11.62 11.92 0.38 o -2 5 1 49.76 55.67 1.54 o -1 5 1 8.10 7.17 0.34 o 0 5 1 9.48 9.88 0.55 o 1 5 1 3.24 6.00 0.33 o 2 5 1 25.14 23.68 0.70 o 3 5 1 210.30 208.12 2.76 o 4 5 1 77.47 78.97 1.84 o 5 5 1 176.14 177.60 2.76 o 6 5 1 2.88 2.95 0.37 o 7 5 1 40.71 38.23 1.18 o 8 5 1 79.67 82.68 2.39 o 9 5 1 19.85 19.96 0.60 o 10 5 1 10.66 11.09 0.58 o 11 5 1 1.80 2.47 0.50 o 12 5 1 0.63 0.19 0.37 o -11 6 1 2.18 1.39 0.53 o -10 6 1 11.76 12.76 0.63 o -9 6 1 7.65 6.89 0.54 o -8 6 1 0.42 1.05 0.42 o -7 6 1 28.52 25.93 0.77 o -6 6 1 35.74 37.64 1.22 o -5 6 1 10.35 8.97 0.48 o -4 6 1 75.45 75.88 2.08 o -3 6 1 49.56 51.30 1.48 o -2 6 1 20.24 21.81 0.67 o -1 6 1 0.16 0.36 0.48 o 0 6 1 1.29 1.00 0.33 o 1 6 1 135.31 131.45 2.46 o 2 6 1 113.15 112.44 2.36 o 3 6 1 150.34 143.88 2.67 o 4 6 1 0.93 0.21 0.91 o 5 6 1 4.02 4.53 0.41 o 6 6 1 71.52 70.23 1.87 o 7 6 1 7.26 6.73 0.52 o 8 6 1 5.78 4.25 0.48 o 9 6 1 0.65 0.06 1.73 o 10 6 1 0.03 0.20 1.11 o 11 6 1 7.39 8.64 0.61 o -10 7 1 6.96 7.30 0.62 o -9 7 1 3.50 3.11 0.55 o -8 7 1 7.59 6.50 0.57 o -7 7 1 1.64 1.60 0.47 o -6 7 1 6.07 5.97 0.52 o -5 7 1 86.46 79.67 2.06 o -4 7 1 16.43 17.12 0.56 o -3 7 1 0.39 1.10 0.37 o -2 7 1 0.01 0.35 0.47 o -1 7 1 9.28 8.93 0.45 o 0 7 1 2.71 3.19 0.40 o 1 7 1 19.04 18.56 0.58 o 2 7 1 8.91 8.85 0.47 o 3 7 1 120.54 116.26 2.75 o 4 7 1 45.28 45.53 1.34 o 5 7 1 6.19 5.60 0.47 o 6 7 1 4.27 3.92 0.47 o 7 7 1 14.93 15.79 0.63 o 8 7 1 2.91 3.33 0.52 o 9 7 1 0.41 0.21 1.27 o -8 8 1 3.79 3.66 0.58 o -7 8 1 2.65 2.87 0.53 o -6 8 1 2.07 2.43 0.52 o -5 8 1 1.40 0.61 0.96 o -4 8 1 0.70 0.87 0.44 o -3 8 1 3.32 2.95 0.48 o -2 8 1 3.78 3.94 0.47 o -1 8 1 7.75 8.36 0.51 o 0 8 1 10.79 10.00 0.53 o 1 8 1 9.39 11.03 0.53 o 2 8 1 48.53 44.41 1.33 o 3 8 1 14.73 12.37 0.62 o 4 8 1 0.03 0.35 0.87 o 5 8 1 0.36 0.62 0.43 o 6 8 1 1.06 0.13 1.53 o 7 8 1 15.60 15.48 0.69 o 8 8 1 5.32 6.98 0.63 o -6 9 1 1.12 0.79 0.52 o -5 9 1 0.00 0.35 1.04 o -4 9 1 8.35 7.60 0.64 o -3 9 1 2.62 3.42 0.54 o -2 9 1 0.82 1.21 0.49 o -1 9 1 1.64 1.91 0.51 o 0 9 1 8.71 8.60 0.58 o 1 9 1 0.21 0.33 0.40 o 2 9 1 5.39 6.30 0.58 o 3 9 1 1.95 2.69 0.51 o 4 9 1 26.32 22.72 0.76 o 5 9 1 8.54 7.71 0.64 o -14 0 2 3.89 3.96 0.59 o -13 0 2 7.66 8.46 0.58 o -12 0 2 20.55 20.28 0.64 o -11 0 2 56.83 47.49 1.43 o -10 0 2 64.03 66.87 1.76 o -9 0 2 968.82 915.28 6.29 o -8 0 2 2.17 2.52 0.30 o -7 0 2 132.42 120.93 2.01 o -6 0 2 3.38 0.05 0.66 o -5 0 2 2527.98 2515.64 30.20 o -4 0 2 2455.57 2401.68 26.42 o -3 0 2 4.33 3.22 0.19 o -2 0 2 217.76 181.96 1.40 o -1 0 2 6444.22 5987.21 29.36 o 0 0 2 798.00 726.90 12.49 o 1 0 2 1247.44 1171.96 12.87 o 2 0 2 746.40 805.03 2.97 o 3 0 2 11775.39 11489.11 58.54 o 4 0 2 270.60 260.48 2.19 o 5 0 2 8.87 12.76 0.40 o 6 0 2 0.00 0.13 0.54 o 7 0 2 423.38 445.89 3.87 o 8 0 2 6.50 11.11 0.40 o 9 0 2 256.11 264.37 3.50 o 10 0 2 351.72 360.64 4.39 o 11 0 2 22.77 21.70 0.67 o 12 0 2 0.13 0.00 2.43 o 13 0 2 2.73 0.67 1.00 o -14 1 2 0.27 0.43 0.89 o -13 1 2 0.11 0.53 0.71 o -12 1 2 4.81 4.82 0.49 o -11 1 2 40.50 37.20 1.07 o -10 1 2 145.48 137.34 2.80 o -9 1 2 13.33 12.40 0.45 o -8 1 2 35.09 31.97 0.99 o -7 1 2 26.83 31.03 1.02 o -6 1 2 1046.17 1107.08 5.34 o -5 1 2 968.56 1007.51 4.58 o -4 1 2 12.13 15.61 0.50 o -3 1 2 263.76 260.18 1.93 o -2 1 2 10.70 16.05 0.48 o -1 1 2 25.80 26.03 0.65 o 0 1 2 359.67 335.03 23.04 o 1 1 2 4390.63 4240.69 27.80 o 2 1 2 2449.48 2461.04 23.28 o 3 1 2 1.48 0.06 0.53 o 4 1 2 239.67 203.98 2.05 o 5 1 2 37.50 43.16 1.15 o 6 1 2 29.79 32.33 0.90 o 7 1 2 53.60 51.53 1.49 o 8 1 2 546.37 538.74 4.63 o 9 1 2 3.27 3.62 0.39 o 10 1 2 20.50 19.47 0.63 o 11 1 2 12.38 10.90 0.50 o 12 1 2 20.24 21.81 0.67 o 13 1 2 0.30 1.77 0.48 o -14 2 2 0.33 0.85 0.48 o -13 2 2 1.56 2.04 0.50 o -12 2 2 2.63 1.07 0.44 o -11 2 2 12.07 11.70 0.52 o -10 2 2 323.59 296.50 3.98 o -9 2 2 143.17 133.46 2.58 o -8 2 2 13.91 12.76 0.40 o -7 2 2 38.94 32.19 0.95 o -6 2 2 59.00 47.29 1.37 o -5 2 2 492.53 467.84 3.28 o -4 2 2 736.77 756.11 3.96 o -3 2 2 0.40 0.88 0.18 o -2 2 2 122.94 111.38 1.35 o -1 2 2 994.06 1028.39 15.25 o 0 2 2 5517.35 5728.12 196.40 o 1 2 2 3043.18 3013.05 27.19 o 2 2 2 4420.76 4489.37 35.75 o 3 2 2 1062.76 1025.41 4.38 o 4 2 2 392.30 381.58 2.96 o 5 2 2 0.59 0.97 0.22 o 6 2 2 38.95 43.47 1.15 o 7 2 2 0.36 0.20 0.59 o 8 2 2 652.57 642.17 5.26 o 9 2 2 141.64 139.68 2.73 o 10 2 2 14.14 12.62 0.51 o 11 2 2 4.82 5.40 0.46 o 12 2 2 0.04 0.25 0.99 o 13 2 2 3.30 3.25 0.54 o -13 3 2 1.94 2.56 0.52 o -12 3 2 3.44 3.69 0.52 o -11 3 2 182.28 175.32 3.37 o -10 3 2 164.72 165.65 3.18 o -9 3 2 0.21 0.34 0.46 o -8 3 2 1.20 0.58 0.31 o -7 3 2 336.99 324.13 3.44 o -6 3 2 6.17 7.06 0.32 o -5 3 2 34.63 41.14 1.07 o -4 3 2 193.70 185.65 2.17 o -3 3 2 63.44 53.40 1.22 o -2 3 2 353.01 352.62 2.70 o -1 3 2 121.61 111.81 1.52 o 0 3 2 61.57 76.40 5.01 o 1 3 2 227.05 240.01 2.22 o 2 3 2 98.92 110.40 1.59 o 3 3 2 1198.74 1341.82 5.59 o 4 3 2 293.07 296.06 2.88 o 5 3 2 218.69 221.16 2.61 o 6 3 2 239.32 228.69 2.89 o 7 3 2 59.34 60.89 1.74 o 8 3 2 361.49 357.15 4.07 o 9 3 2 24.13 25.57 0.80 o 10 3 2 37.55 41.03 1.22 o 11 3 2 55.36 55.54 1.72 o 12 3 2 32.64 31.74 0.99 o 13 3 2 0.94 1.04 0.49 o -13 4 2 7.87 6.62 0.61 o -12 4 2 7.74 8.48 0.60 o -11 4 2 29.81 25.97 0.77 o -10 4 2 0.58 1.66 0.40 o -9 4 2 51.62 52.27 1.50 o -8 4 2 21.29 19.29 0.56 o -7 4 2 26.67 23.91 0.70 o -6 4 2 29.04 25.53 0.76 o -5 4 2 67.24 74.85 1.72 o -4 4 2 28.52 32.10 0.95 o -3 4 2 616.44 631.95 4.22 o -2 4 2 81.04 86.45 1.63 o -1 4 2 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