#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/43/2234356.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_2234356_Fobs loop_ _publ_author_name 'Klepet\'a\N,N'-Diethyl-N,N'-diphenylpyridine-2,6-dicarboxamide ; _journal_coeditor_code PV2514 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1099 _journal_page_last o1100 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _audit_creation_date 12-02-08 _audit_creation_method CRYSTALS _cell_angle_alpha 83.971(10) _cell_angle_beta 86.919(11) _cell_angle_gamma 87.744(10) _cell_length_a 12.1879(17) _cell_length_b 12.2371(15) _cell_length_c 13.6798(17) _[local]_cod_data_source_file pv2514Isup3.hkl _[local]_cod_data_source_block I loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_observed_status _refln_refinement_weight 2 0 0 133.59 139.28 1.78 o 0.2218E-01 3 0 0 44.32 43.81 2.46 o 0.2178E+00 4 0 0 118.96 115.33 2.66 o 0.3642E-01 5 0 0 -3.35 0.65 15.86 < 0.0000E+00 6 0 0 234.41 223.65 2.93 o 0.7219E-02 7 0 0 23.28 21.47 5.56 o 0.8362E-01 8 0 0 84.36 83.60 3.08 o 0.8473E-01 9 0 0 11.47 14.22 8.39 < 0.0000E+00 10 0 0 14.92 0.52 7.11 < 0.0000E+00 11 0 0 18.89 12.72 6.58 < 0.0000E+00 12 0 0 22.10 18.81 4.18 o 0.6277E-01 13 0 0 49.01 51.89 3.15 o 0.1840E+00 14 0 0 21.35 23.03 3.33 o 0.9598E-01 15 0 0 26.95 5.98 5.46 o 0.7681E-02 -15 1 0 18.32 14.49 5.60 < 0.0000E+00 -14 1 0 12.82 9.20 6.24 < 0.0000E+00 -13 1 0 19.49 22.63 4.92 o 0.8937E-01 -12 1 0 34.21 37.11 3.02 o 0.1847E+00 -11 1 0 -4.59 3.14 18.52 < 0.0000E+00 -10 1 0 -0.70 2.02 196.24 < 0.0000E+00 -9 1 0 45.42 45.31 2.73 o 0.2179E+00 -8 1 0 77.05 73.64 3.61 o 0.1059E+00 -7 1 0 118.59 114.86 4.14 o 0.3674E-01 -6 1 0 15.49 12.88 6.83 < 0.0000E+00 -5 1 0 19.26 20.88 4.14 o 0.7937E-01 -4 1 0 220.16 224.46 2.59 o 0.7466E-02 -3 1 0 83.96 90.36 2.22 o 0.5927E-01 -2 1 0 25.80 31.29 3.32 o 0.1235E+00 -1 1 0 89.97 93.32 1.55 o 0.6197E-01 1 1 0 89.78 94.67 1.10 o 0.5714E-01 2 1 0 27.44 27.77 1.38 o 0.1379E+00 3 1 0 182.74 186.78 1.76 o 0.1127E-01 4 1 0 149.34 153.13 2.07 o 0.1803E-01 5 1 0 57.73 60.61 2.27 o 0.1542E+00 6 1 0 -9.37 6.76 5.81 < 0.0000E+00 7 1 0 57.37 61.98 2.80 o 0.1309E+00 8 1 0 103.13 99.19 3.54 o 0.5264E-01 9 1 0 15.73 14.14 5.71 < 0.0000E+00 10 1 0 62.95 62.44 2.50 o 0.1583E+00 11 1 0 50.53 51.16 3.50 o 0.2042E+00 12 1 0 3.47 19.55 32.75 < 0.0000E+00 13 1 0 -1.80 1.42 45.89 < 0.0000E+00 14 1 0 11.47 7.67 6.61 < 0.0000E+00 15 1 0 23.61 24.22 5.11 o 0.1072E+00 -14 2 0 32.78 33.21 3.82 o 0.1807E+00 -13 2 0 12.52 10.39 5.93 < 0.0000E+00 -12 2 0 59.00 60.39 2.74 o 0.1648E+00 -11 2 0 -3.65 0.34 20.58 < 0.0000E+00 -10 2 0 -0.95 7.36 174.31 < 0.0000E+00 -9 2 0 69.28 69.46 2.17 o 0.1296E+00 -8 2 0 25.97 19.33 5.60 o 0.5770E-01 -7 2 0 23.56 20.67 4.66 o 0.7580E-01 -6 2 0 66.85 68.78 4.42 o 0.1285E+00 -5 2 0 33.76 33.73 4.09 o 0.1845E+00 -4 2 0 12.55 16.96 7.41 < 0.0000E+00 -3 2 0 246.53 250.79 2.69 o 0.5891E-02 -2 2 0 337.14 353.56 1.99 o 0.2849E-02 -1 2 0 124.16 122.06 1.42 o 0.3210E-01 0 2 0 526.50 558.28 2.02 o 0.1232E-02 1 2 0 37.97 34.34 1.82 o 0.1636E+00 2 2 0 274.26 288.57 1.51 o 0.4212E-02 3 2 0 193.64 199.01 1.69 o 0.9687E-02 4 2 0 101.15 101.77 1.85 o 0.5167E-01 5 2 0 133.30 134.23 2.06 o 0.2537E-01 6 2 0 38.25 36.58 2.43 o 0.1948E+00 7 2 0 132.96 126.97 2.62 o 0.2758E-01 8 2 0 120.93 117.42 3.67 o 0.3488E-01 9 2 0 49.59 51.95 3.14 o 0.1905E+00 10 2 0 26.44 27.40 4.57 o 0.1339E+00 11 2 0 68.39 67.38 3.89 o 0.1367E+00 12 2 0 66.84 65.77 3.81 o 0.1431E+00 13 2 0 40.52 42.28 4.19 o 0.2097E+00 14 2 0 26.97 30.30 3.78 o 0.1441E+00 15 2 0 14.39 11.56 6.26 < 0.0000E+00 -14 3 0 37.55 37.18 3.60 o 0.2035E+00 -13 3 0 56.93 47.62 4.21 o 0.4974E-01 -12 3 0 27.72 22.62 3.19 o 0.8184E-01 -11 3 0 8.01 6.92 8.56 < 0.0000E+00 -10 3 0 24.46 27.58 2.97 o 0.1266E+00 -9 3 0 8.36 1.37 7.15 < 0.0000E+00 -8 3 0 21.52 20.04 6.06 < 0.0000E+00 -7 3 0 44.82 46.33 3.35 o 0.2109E+00 -6 3 0 23.73 25.92 4.81 o 0.1181E+00 -5 3 0 336.37 320.00 3.27 o 0.3420E-02 -4 3 0 19.88 26.92 3.86 o 0.8798E-01 -3 3 0 62.48 67.81 2.66 o 0.1081E+00 -2 3 0 80.32 85.94 2.23 o 0.6858E-01 -1 3 0 90.94 92.08 1.82 o 0.6646E-01 0 3 0 281.82 290.93 2.17 o 0.4274E-02 1 3 0 333.77 345.33 2.08 o 0.3045E-02 2 3 0 241.28 255.05 1.73 o 0.5380E-02 3 3 0 233.88 235.95 1.92 o 0.6738E-02 4 3 0 -3.93 9.56 13.35 < 0.0000E+00 5 3 0 170.84 161.10 2.29 o 0.1482E-01 6 3 0 66.80 69.05 2.25 o 0.1263E+00 7 3 0 123.01 118.50 2.72 o 0.3355E-01 8 3 0 32.74 31.82 3.82 o 0.1698E+00 9 3 0 9.63 2.07 8.02 < 0.0000E+00 10 3 0 -2.45 3.10 33.70 < 0.0000E+00 11 3 0 70.40 60.83 4.11 o 0.5580E-01 12 3 0 4.82 9.16 31.17 < 0.0000E+00 13 3 0 32.05 37.36 3.79 o 0.1441E+00 14 3 0 -5.64 3.67 9.92 < 0.0000E+00 15 3 0 -15.75 2.48 6.29 < 0.0000E+00 -14 4 0 -10.65 11.84 12.52 < 0.0000E+00 -13 4 0 9.79 7.80 8.51 < 0.0000E+00 -12 4 0 34.67 36.45 4.09 o 0.1935E+00 -11 4 0 46.73 47.03 3.29 o 0.2155E+00 -10 4 0 30.37 35.05 3.10 o 0.1503E+00 -9 4 0 13.37 16.37 5.56 < 0.0000E+00 -8 4 0 19.58 17.46 5.98 < 0.0000E+00 -7 4 0 113.30 111.76 3.53 o 0.4038E-01 -6 4 0 44.45 41.01 4.18 o 0.1866E+00 -5 4 0 7.71 18.60 10.52 < 0.0000E+00 -4 4 0 9.64 18.28 6.42 < 0.0000E+00 -3 4 0 227.98 225.17 2.45 o 0.7449E-02 -2 4 0 79.13 82.40 1.99 o 0.8354E-01 -1 4 0 364.99 371.38 2.05 o 0.2700E-02 0 4 0 13.52 8.83 4.70 < 0.0000E+00 1 4 0 430.80 443.48 2.18 o 0.1935E-02 2 4 0 146.70 150.43 1.74 o 0.1884E-01 3 4 0 85.89 87.16 2.18 o 0.7606E-01 4 4 0 9.92 10.31 5.74 < 0.0000E+00 5 4 0 201.35 193.43 2.02 o 0.1013E-01 6 4 0 58.97 56.51 2.38 o 0.1734E+00 7 4 0 46.30 48.81 2.86 o 0.1967E+00 8 4 0 57.42 53.39 4.10 o 0.1638E+00 9 4 0 25.58 32.11 3.79 o 0.1096E+00 10 4 0 -3.68 13.42 28.50 < 0.0000E+00 11 4 0 66.35 69.03 3.08 o 0.1246E+00 12 4 0 4.03 14.51 23.70 < 0.0000E+00 13 4 0 45.89 45.23 3.47 o 0.2168E+00 14 4 0 14.23 21.21 5.36 < 0.0000E+00 -14 5 0 -5.83 2.59 16.73 < 0.0000E+00 -13 5 0 26.74 20.49 8.02 < 0.0000E+00 -12 5 0 18.83 7.16 6.79 < 0.0000E+00 -11 5 0 18.16 16.84 5.99 < 0.0000E+00 -10 5 0 28.63 23.02 5.79 o 0.8139E-01 -9 5 0 15.21 8.77 6.80 < 0.0000E+00 -8 5 0 32.46 28.07 3.43 o 0.1203E+00 -7 5 0 87.70 81.77 3.71 o 0.7461E-01 -6 5 0 61.52 63.14 3.10 o 0.1521E+00 -5 5 0 12.47 15.57 6.13 < 0.0000E+00 -4 5 0 -10.98 3.83 5.91 < 0.0000E+00 -3 5 0 12.47 15.34 4.68 < 0.0000E+00 -2 5 0 76.82 79.84 2.14 o 0.9034E-01 -1 5 0 57.41 57.59 2.51 o 0.1798E+00 0 5 0 85.04 86.42 2.61 o 0.7769E-01 1 5 0 275.99 272.82 2.49 o 0.4958E-02 2 5 0 122.85 127.73 2.71 o 0.2771E-01 3 5 0 48.63 49.80 2.35 o 0.2059E+00 4 5 0 31.14 34.01 2.96 o 0.1709E+00 5 5 0 113.68 111.55 2.44 o 0.4039E-01 6 5 0 105.79 106.15 2.61 o 0.4635E-01 7 5 0 13.44 13.55 10.17 < 0.0000E+00 8 5 0 -15.30 11.23 6.61 < 0.0000E+00 9 5 0 7.97 4.48 12.09 < 0.0000E+00 10 5 0 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11.56 1.08 3.75 < 0.0000E+00 -8 11 0 25.76 28.31 2.80 o 0.1354E+00 -7 11 0 75.57 72.38 2.57 o 0.1108E+00 -6 11 0 33.09 36.35 2.70 o 0.1772E+00 -5 11 0 45.36 44.56 2.68 o 0.2167E+00 -4 11 0 26.51 25.56 2.73 o 0.1183E+00 -3 11 0 24.44 29.66 3.05 o 0.1202E+00 -2 11 0 11.83 5.02 5.94 < 0.0000E+00 -1 11 0 17.63 17.82 3.79 o 0.5863E-01 0 11 0 19.16 26.55 3.72 o 0.8321E-01 1 11 0 50.07 51.61 2.80 o 0.1982E+00 2 11 0 49.00 51.37 2.89 o 0.1918E+00 3 11 0 59.00 56.90 2.65 o 0.1748E+00 4 11 0 81.60 76.17 2.58 o 0.8829E-01 5 11 0 58.48 56.09 2.58 o 0.1754E+00 6 11 0 68.23 69.23 2.91 o 0.1296E+00 7 11 0 44.94 44.73 3.26 o 0.2182E+00 8 11 0 -12.99 12.64 7.37 < 0.0000E+00 9 11 0 29.57 26.66 3.86 o 0.1208E+00 10 11 0 22.89 23.33 2.72 o 0.9974E-01 11 11 0 6.45 13.43 8.64 < 0.0000E+00 -8 12 0 13.53 7.67 3.35 o 0.1340E-01 -7 12 0 25.86 31.07 2.42 o 0.1269E+00 -6 12 0 -5.24 5.02 10.83 < 0.0000E+00 -5 12 0 24.12 28.59 2.77 o 0.1227E+00 -4 12 0 10.41 8.05 7.16 < 0.0000E+00 -3 12 0 57.07 58.92 2.51 o 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24.89 3.47 o 0.1047E+00 5 -10 3 26.32 22.80 3.02 o 0.8940E-01 6 -10 3 57.23 54.20 2.33 o 0.1753E+00 7 -10 3 13.39 14.42 4.79 < 0.0000E+00 8 -10 3 -9.29 6.62 6.57 < 0.0000E+00 9 -10 3 18.73 26.80 4.18 o 0.7595E-01 10 -10 3 7.10 11.95 11.12 < 0.0000E+00 -12 -9 3 -8.33 21.78 7.62 < 0.0000E+00 -11 -9 3 -7.75 13.32 6.80 < 0.0000E+00 -10 -9 3 -9.15 9.98 8.69 < 0.0000E+00 -9 -9 3 15.79 11.83 5.10 < 0.0000E+00 -8 -9 3 -6.35 12.90 13.39 < 0.0000E+00 -7 -9 3 -11.86 13.61 6.34 < 0.0000E+00 -6 -9 3 11.57 14.97 6.90 < 0.0000E+00 -5 -9 3 69.64 70.52 2.13 o 0.1248E+00 -4 -9 3 56.09 59.27 2.48 o 0.1559E+00 -3 -9 3 80.37 81.63 2.16 o 0.8936E-01 -2 -9 3 67.38 65.90 2.39 o 0.1413E+00 -1 -9 3 17.83 17.88 3.22 o 0.5892E-01 0 -9 3 24.37 24.84 2.86 o 0.1125E+00 1 -9 3 9.79 12.99 5.98 < 0.0000E+00 2 -9 3 6.52 1.16 10.43 < 0.0000E+00 3 -9 3 26.91 25.42 2.41 o 0.1158E+00 4 -9 3 48.77 50.13 1.99 o 0.2039E+00 5 -9 3 56.81 55.34 2.29 o 0.1852E+00 6 -9 3 96.70 87.72 2.48 o 0.5201E-01 7 -9 3 15.27 8.58 6.04 < 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10.35 6.58 < 0.0000E+00 10 -8 3 22.46 27.18 3.72 o 0.1120E+00 11 -8 3 -17.19 18.46 5.28 < 0.0000E+00 12 -8 3 12.02 15.31 7.76 < 0.0000E+00 -13 -7 3 4.59 3.08 20.75 < 0.0000E+00 -12 -7 3 15.03 24.76 4.71 < 0.0000E+00 -11 -7 3 -15.33 9.50 8.96 < 0.0000E+00 -10 -7 3 -9.31 21.96 10.23 < 0.0000E+00 -9 -7 3 12.81 10.76 9.24 < 0.0000E+00 -8 -7 3 25.02 21.42 7.22 < 0.0000E+00 -7 -7 3 30.41 30.29 3.58 o 0.1591E+00 -6 -7 3 71.60 71.06 2.22 o 0.1232E+00 -5 -7 3 78.92 79.69 2.69 o 0.9509E-01 -4 -7 3 50.67 52.60 2.75 o 0.1920E+00 -3 -7 3 21.31 20.50 5.21 o 0.7716E-01 -2 -7 3 92.91 94.90 2.08 o 0.6102E-01 -1 -7 3 20.10 21.84 3.88 o 0.8654E-01 0 -7 3 124.17 119.29 2.14 o 0.3278E-01 1 -7 3 40.82 40.47 2.53 o 0.2145E+00 2 -7 3 54.69 52.08 2.25 o 0.1868E+00 3 -7 3 25.88 21.74 3.34 o 0.7985E-01 4 -7 3 16.36 12.00 5.80 < 0.0000E+00 5 -7 3 107.38 102.54 2.04 o 0.4743E-01 6 -7 3 159.76 151.79 2.06 o 0.1749E-01 7 -7 3 13.56 16.80 7.02 < 0.0000E+00 8 -7 3 54.18 53.47 2.65 o 0.1959E+00 9 -7 3 77.78 74.83 2.86 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56.75 3.86 o 0.1500E+00 7 -5 3 36.78 35.09 3.05 o 0.1872E+00 8 -5 3 22.51 21.96 4.15 o 0.8841E-01 9 -5 3 58.40 57.08 2.53 o 0.1789E+00 10 -5 3 -8.05 6.10 10.82 < 0.0000E+00 11 -5 3 23.32 16.52 5.44 o 0.4421E-01 12 -5 3 8.70 1.29 9.28 < 0.0000E+00 13 -5 3 -3.80 8.15 30.54 < 0.0000E+00 -14 -4 3 8.48 19.34 9.14 < 0.0000E+00 -13 -4 3 57.43 55.90 3.73 o 0.1826E+00 -12 -4 3 35.82 34.34 3.70 o 0.1840E+00 -11 -4 3 59.02 63.05 3.01 o 0.1345E+00 -10 -4 3 8.25 3.58 11.82 < 0.0000E+00 -9 -4 3 -6.15 6.17 18.45 < 0.0000E+00 -8 -4 3 1.18 3.71 62.57 < 0.0000E+00 -7 -4 3 58.72 58.30 2.88 o 0.1765E+00 -6 -4 3 5.19 8.75 17.13 < 0.0000E+00 -5 -4 3 33.53 30.99 2.94 o 0.1549E+00 -4 -4 3 138.73 132.38 2.22 o 0.2478E-01 -3 -4 3 124.14 125.33 2.08 o 0.3018E-01 -2 -4 3 82.87 84.56 2.58 o 0.8152E-01 -1 -4 3 87.23 92.21 2.80 o 0.6044E-01 0 -4 3 254.95 253.63 2.35 o 0.5783E-02 1 -4 3 173.40 174.83 2.21 o 0.1328E-01 2 -4 3 140.85 140.14 2.12 o 0.2278E-01 3 -4 3 69.34 72.26 2.51 o 0.1125E+00 4 -4 3 18.60 15.89 5.97 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0.1033E+00 2 -3 3 104.08 106.21 1.92 o 0.4579E-01 3 -3 3 117.33 117.62 3.01 o 0.3559E-01 4 -3 3 166.38 161.04 2.02 o 0.1577E-01 5 -3 3 69.31 74.99 2.18 o 0.8901E-01 6 -3 3 76.69 76.50 3.01 o 0.1048E+00 7 -3 3 57.57 53.77 3.59 o 0.1661E+00 8 -3 3 9.82 20.34 9.34 < 0.0000E+00 9 -3 3 15.92 4.56 5.51 < 0.0000E+00 10 -3 3 10.55 5.45 8.72 < 0.0000E+00 11 -3 3 32.42 33.14 3.51 o 0.1796E+00 12 -3 3 24.13 26.61 3.86 o 0.1224E+00 13 -3 3 -14.80 4.12 5.87 < 0.0000E+00 14 -3 3 9.24 28.49 9.77 < 0.0000E+00 -14 -2 3 -8.21 10.77 10.51 < 0.0000E+00 -13 -2 3 30.19 31.74 3.64 o 0.1666E+00 -12 -2 3 8.14 2.66 7.11 < 0.0000E+00 -11 -2 3 64.72 64.17 3.12 o 0.1508E+00 -10 -2 3 34.74 41.99 2.74 o 0.1019E+00 -9 -2 3 24.30 32.99 3.56 o 0.6887E-01 -8 -2 3 14.38 18.32 6.80 < 0.0000E+00 -7 -2 3 12.40 18.65 7.09 < 0.0000E+00 -6 -2 3 34.53 34.82 2.99 o 0.1914E+00 -5 -2 3 207.23 199.82 2.35 o 0.9467E-02 -4 -2 3 21.20 25.23 3.48 o 0.1042E+00 -3 -2 3 74.27 75.77 2.81 o 0.1059E+00 -2 -2 3 288.80 291.56 3.06 o 0.4335E-02 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6.12 < 0.0000E+00 0 3 17 13.35 0.92 3.94 < 0.0000E+00 1 3 17 14.27 18.41 4.52 < 0.0000E+00 2 3 17 7.31 17.08 9.82 < 0.0000E+00 0 4 17 4.93 9.38 11.81 < 0.0000E+00 1 4 17 -15.35 0.21 5.15 < 0.0000E+00 2 4 17 13.54 18.51 4.70 < 0.0000E+00