#------------------------------------------------------------------------------
#$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $
#$Revision: 819 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222724.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_2222724_Fobs
loop_
_publ_author_name
'Zhang, Bing-Yu'
'Nie, Jing-Jing'
'Xu, Duan-Jun'
_publ_section_title
;
Poly[bis(\m~2~-pyrimidine-2-carboxylato-\k^4^O,N:O',N')calcium]
;
_journal_coeditor_code HK2721
_journal_issue 8
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first m878
_journal_page_last m879
_journal_volume 65
_journal_year 2009
_space_group_IT_number 141
_symmetry_space_group_name_Hall '-I 4bd 2'
_symmetry_space_group_name_H-M 'I 41/a m d :2'
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_cell_length_a 6.5312
_cell_length_b 6.5312
_cell_length_c 25.7335
_exptl_crystal_F_000 584.00
_reflns_d_resolution_high 0.7703
_[local]_cod_data_source_file hk2721Isup2.hkl
_[local]_cod_data_source_block I
#BEGIN Tags that were not found in dictionaries:
_shelx_title ' zby-8 in I 41 a m d'
_shelx_refln_list_code 4
_shelx_f_calc_maximum 210.76
_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'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'y+1/4, x+3/4, -z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1, y+1/2, -z+1'
'y+3/4, x+5/4, -z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'-x, y, z'
'x-1/2, y, -z-1/2'
'x-1/2, -y, z-1/2'
'-y-1/4, -x-3/4, z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x, y+1/2, -z'
'x, -y+1/2, z'
'-y+1/4, -x-1/4, z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'y+1/4, x+1/4, z-1/4'
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
0 2 0 44417.75 36826.84 388.87 o
2 2 0 128.15 101.77 2.19 o
0 4 0 18523.32 18820.26 117.13 o
2 4 0 1291.92 1283.41 8.62 o
4 4 0 1907.58 1871.94 18.43 o
0 6 0 13837.27 14179.72 102.96 o
2 6 0 4265.63 4276.65 29.24 o
4 6 0 3569.03 3606.48 46.64 o
0 8 0 1157.60 1054.05 29.92 o
2 8 0 115.86 116.55 4.78 o
0 1 1 1370.21 1500.18 7.53 o
1 2 1 2349.46 2634.42 8.41 o
0 3 1 15407.24 15548.94 68.31 o
2 3 1 2743.12 2772.10 9.54 o
1 4 1 131.97 159.61 1.30 o
3 4 1 1633.93 1631.20 7.36 o
0 5 1 50.78 62.51 1.31 o
2 5 1 307.96 297.78 2.82 o
4 5 1 61.30 62.26 1.44 o
1 6 1 413.54 415.76 3.57 o
3 6 1 1838.14 1844.84 12.36 o
5 6 1 56.63 64.38 1.92 o
0 7 1 391.30 398.57 7.15 o
2 7 1 50.80 54.47 1.87 o
4 7 1 75.32 76.27 2.26 o
1 8 1 5.99 1.97 1.01 o
1 1 2 4072.63 4310.75 22.06 o
0 2 2 5996.41 6028.21 27.91 o
1 3 2 2137.34 2107.90 7.34 o
3 3 2 6921.59 6903.08 34.32 o
0 4 2 468.58 511.02 3.85 o
2 4 2 193.75 174.62 1.70 o
1 5 2 274.24 291.59 2.32 o
3 5 2 216.36 192.48 2.28 o
5 5 2 97.34 95.95 2.52 o
0 6 2 33.51 32.90 1.58 o
2 6 2 210.74 203.78 2.65 o
4 6 2 40.02 46.20 1.60 o
1 7 2 4.81 5.90 0.84 o
3 7 2 248.54 243.04 3.55 o
0 8 2 238.29 207.72 8.61 o
2 8 2 6.27 6.53 1.20 o
0 1 3 14043.61 12901.32 158.58 o
1 2 3 783.79 709.51 3.16 o
0 3 3 6934.45 7319.52 33.00 o
2 3 3 873.22 830.41 3.57 o
1 4 3 1117.65 1138.08 5.00 o
3 4 3 799.90 756.35 4.30 o
0 5 3 2194.34 2206.57 12.80 o
2 5 3 439.73 440.04 3.58 o
4 5 3 592.73 589.43 4.89 o
1 6 3 1268.30 1258.59 7.61 o
3 6 3 751.11 737.85 5.70 o
5 6 3 705.96 708.01 6.06 o
0 7 3 515.48 485.76 8.32 o
2 7 3 78.79 74.67 2.03 o
4 7 3 146.14 147.53 2.91 o
1 8 3 125.31 128.10 3.72 o
0 0 4 2953.99 3262.12 39.87 o
0 2 4 5384.43 5306.51 31.17 o
2 2 4 6282.58 6235.95 32.21 o
1 3 4 2.85 3.91 0.39 o
0 4 4 1702.77 1802.38 9.70 o
2 4 4 2279.42 2369.40 9.82 o
4 4 4 1163.42 1236.55 10.25 o
1 5 4 16.71 17.08 0.69 o
3 5 4 70.21 67.20 1.43 o
0 6 4 964.34 983.03 8.59 o
2 6 4 1299.21 1286.07 7.92 o
4 6 4 741.54 754.24 5.98 o
1 7 4 49.90 52.74 1.83 o
3 7 4 0.89 1.77 0.67 o
0 8 4 552.72 603.01 17.35 o
2 8 4 761.76 798.94 8.58 o
0 1 5 6506.13 6686.77 38.76 o
1 2 5 4468.65 4548.45 18.02 o
0 3 5 293.79 229.89 2.08 o
2 3 5 403.83 364.78 2.24 o
1 4 5 1022.83 1025.06 4.80 o
3 4 5 91.02 74.96 1.32 o
0 5 5 996.22 936.56 7.21 o
2 5 5 1192.00 1154.99 6.42 o
4 5 5 480.42 485.98 4.23 o
1 6 5 750.66 746.46 5.66 o
3 6 5 169.74 158.86 2.44 o
5 6 5 290.47 296.12 3.75 o
0 7 5 220.05 207.21 5.28 o
2 7 5 413.87 381.49 5.46 o
4 7 5 184.69 187.60 3.28 o
1 8 5 306.08 346.35 7.02 o
1 1 6 1328.05 1335.61 8.91 o
0 2 6 6292.02 6411.85 43.25 o
1 3 6 23.79 10.86 0.45 o
3 3 6 144.00 203.33 2.51 o
0 4 6 1299.84 1404.89 7.98 o
2 4 6 1.67 0.42 0.24 o
1 5 6 938.70 908.22 5.29 o
3 5 6 189.52 174.38 2.28 o
5 5 6 613.34 601.85 7.83 o
0 6 6 34.67 37.19 1.84 o
2 6 6 359.74 353.91 3.95 o
4 6 6 156.25 154.85 2.45 o
1 7 6 162.87 154.88 3.05 o
3 7 6 15.17 17.34 1.33 o
0 8 6 94.28 101.46 7.87 o
2 8 6 9.06 12.12 1.67 o
0 1 7 439.27 463.52 3.77 o
1 2 7 4684.40 4899.94 18.83 o
0 3 7 329.61 328.83 2.96 o
2 3 7 4745.50 4947.49 18.08 o
1 4 7 1381.38 1447.05 6.94 o
3 4 7 1660.92 1718.64 9.30 o
0 5 7 11.75 10.78 1.08 o
2 5 7 1033.67 1030.43 6.21 o
4 5 7 492.46 474.94 4.22 o
1 6 7 6.89 9.15 0.79 o
3 6 7 79.95 83.16 1.88 o
5 6 7 38.33 35.42 2.12 o
0 7 7 24.02 22.06 2.15 o
2 7 7 384.84 381.64 5.25 o
4 7 7 209.22 215.93 3.76 o
1 8 7 533.35 614.33 9.65 o
0 0 8 1189.75 1028.95 20.94 o
0 2 8 3222.52 3327.70 19.08 o
2 2 8 5227.39 5457.65 43.85 o
1 3 8 3029.52 3251.14 12.67 o
0 4 8 1421.97 1409.78 10.08 o
2 4 8 2327.30 2349.75 9.86 o
4 4 8 1233.90 1261.71 12.46 o
1 5 8 66.86 68.41 1.42 o
3 5 8 687.30 673.44 4.96 o
0 6 8 334.14 335.45 6.43 o
2 6 8 631.30 643.40 5.95 o
4 6 8 411.20 420.44 5.53 o
1 7 8 0.02 0.63 0.83 o
3 7 8 98.84 85.89 2.35 o
0 8 8 473.80 490.24 10.75 o
0 1 9 3965.47 4026.61 22.70 o
1 2 9 1605.50 1530.74 7.27 o
0 3 9 56.57 87.49 1.62 o
2 3 9 149.01 187.84 1.90 o
1 4 9 815.50 757.36 4.22 o
3 4 9 3.76 7.17 0.57 o
0 5 9 1237.62 1196.68 11.52 o
2 5 9 721.92 677.83 5.00 o
4 5 9 467.36 443.93 4.31 o
1 6 9 543.17 548.54 5.31 o
3 6 9 52.97 57.85 1.71 o
5 6 9 333.60 330.54 4.63 o
0 7 9 273.55 266.23 6.24 o
2 7 9 171.72 171.67 3.36 o
4 7 9 136.97 145.95 2.99 o
1 8 9 141.52 127.77 3.97 o
1 1 10 12829.39 13121.23 80.06 o
0 2 10 1661.60 1817.83 12.34 o
1 3 10 2366.53 2399.38 11.01 o
3 3 10 325.01 333.54 4.44 o
0 4 10 410.00 411.56 4.68 o
2 4 10 5.37 4.73 0.46 o
1 5 10 3070.44 2937.47 16.06 o
3 5 10 1163.19 1094.43 7.52 o
5 5 10 1363.08 1348.68 13.25 o
0 6 10 17.52 16.10 1.76 o
2 6 10 178.45 172.77 2.78 o
4 6 10 68.95 68.74 2.00 o
1 7 10 1129.57 1111.79 10.97 o
3 7 10 542.73 542.91 6.43 o
0 8 10 72.11 80.41 5.62 o
0 1 11 1233.73 1374.89 8.95 o
1 2 11 1806.66 1850.06 9.07 o
0 3 11 770.23 738.06 6.52 o
2 3 11 567.97 569.19 4.39 o
1 4 11 567.61 578.52 4.10 o
3 4 11 203.50 197.12 2.34 o
0 5 11 27.26 30.08 1.74 o
2 5 11 415.53 403.71 3.74 o
4 5 11 189.76 189.22 3.14 o
1 6 11 26.34 19.20 1.24 o
3 6 11 28.75 28.28 1.45 o
5 6 11 0.30 -0.05 0.66 o
0 7 11 1.92 4.68 2.60 o
2 7 11 191.07 196.82 3.67 o
0 0 12 3484.66 3952.96 42.07 o
0 2 12 358.72 305.89 3.51 o
2 2 12 4568.37 4627.71 28.88 o
1 3 12 622.90 632.04 4.05 o
0 4 12 210.78 213.50 3.80 o
2 4 12 1840.30 1851.35 10.13 o
4 4 12 903.45 914.69 9.54 o
1 5 12 16.57 9.21 0.79 o
3 5 12 222.73 202.30 2.86 o
0 6 12 44.11 29.71 2.34 o
2 6 12 100.00 112.07 2.41 o
4 6 12 78.10 87.18 2.22 o
1 7 12 5.55 5.60 1.02 o
3 7 12 24.37 24.18 1.66 o
0 1 13 5657.28 6069.90 33.88 o
1 2 13 4385.13 4436.49 18.83 o
0 3 13 224.37 235.31 3.67 o
2 3 13 232.92 244.37 2.87 o
1 4 13 2581.74 2557.80 14.26 o
3 4 13 345.73 339.76 3.69 o
0 5 13 2161.04 2061.25 15.90 o
2 5 13 1672.45 1619.21 10.69 o
4 5 13 1232.90 1196.19 8.86 o
1 6 13 857.12 790.99 7.34 o
3 6 13 175.41 169.69 3.85 o
5 6 13 612.79 611.57 7.14 o
0 7 13 702.76 662.03 12.55 o
2 7 13 491.13 478.57 5.98 o
1 1 14 3213.97 3097.34 18.53 o
0 2 14 957.01 1116.48 8.98 o
1 3 14 617.95 556.56 4.95 o
3 3 14 125.48 115.96 2.95 o
0 4 14 158.37 163.69 3.37 o
2 4 14 51.35 47.15 1.80 o
1 5 14 983.78 970.89 7.47 o
3 5 14 465.68 466.52 5.40 o
5 5 14 433.56 438.31 7.64 o
0 6 14 2.58 4.81 1.46 o
2 6 14 116.11 100.53 2.35 o
4 6 14 27.98 21.89 1.46 o
1 7 14 535.00 531.04 7.21 o
3 7 14 392.84 401.61 5.68 o
0 1 15 268.19 231.81 2.66 o
1 2 15 267.25 276.66 2.57 o
0 3 15 218.86 197.28 3.19 o
2 3 15 234.64 235.30 3.13 o
1 4 15 152.20 150.95 2.55 o
3 4 15 210.71 201.24 3.18 o
0 5 15 41.93 54.13 2.60 o
2 5 15 29.67 36.17 1.62 o
4 5 15 18.19 19.23 1.39 o
1 6 15 37.67 45.81 1.90 o
3 6 15 122.04 125.67 3.18 o
0 7 15 154.01 187.55 6.73 o
2 7 15 109.68 124.39 3.58 o
0 0 16 2535.27 2701.45 31.09 o
0 2 16 739.05 800.87 7.31 o
2 2 16 57.79 61.81 3.03 o
1 3 16 251.12 239.50 3.13 o
0 4 16 993.08 976.24 12.02 o
2 4 16 206.26 196.67 3.09 o
4 4 16 320.35 306.83 6.57 o
1 5 16 0.08 0.49 0.55 o
3 5 16 45.54 49.79 1.95 o
0 6 16 650.24 607.18 10.38 o
2 6 16 164.12 156.41 3.60 o
4 6 16 271.12 260.70 4.80 o
1 7 16 1.90 1.17 0.98 o
0 1 17 220.80 196.51 2.55 o
1 2 17 1370.28 1315.78 7.87 o
0 3 17 2642.38 2490.64 25.27 o
2 3 17 3814.90 3729.34 26.24 o
1 4 17 1002.51 992.14 7.91 o
3 4 17 2560.57 2589.10 16.31 o
0 5 17 106.52 119.80 5.53 o
2 5 17 288.51 305.05 4.25 o
4 5 17 286.06 301.28 4.91 o
1 6 17 141.16 140.43 4.09 o
3 6 17 760.60 801.89 9.28 o
0 7 17 396.28 418.73 14.10 o
2 7 17 455.18 502.93 8.08 o
1 1 18 1701.84 1756.44 12.17 o
0 2 18 4514.99 4475.89 28.70 o
1 3 18 1478.60 1444.03 9.35 o
3 3 18 1419.83 1366.62 15.11 o
0 4 18 1363.42 1350.68 17.28 o
2 4 18 55.50 51.73 1.74 o
1 5 18 501.23 481.07 6.22 o
3 5 18 564.99 549.40 6.49 o
5 5 18 196.64 204.41 6.08 o
0 6 18 10.67 6.27 1.43 o
2 6 18 764.75 746.88 8.67 o
1 7 18 475.24 484.38 7.92 o
0 1 19 1873.14 1811.45 12.55 o
1 2 19 5.04 3.72 0.48 o
0 3 19 108.45 99.57 2.77 o
2 3 19 1612.83 1572.88 10.93 o
1 4 19 34.34 35.23 1.82 o
3 4 19 506.84 502.35 5.98 o
0 5 19 901.06 907.39 12.27 o
2 5 19 41.87 38.98 1.80 o
4 5 19 96.75 96.24 2.88 o
1 6 19 332.48 341.99 5.62 o
3 6 19 3.79 2.00 0.94 o
0 0 20 205.86 173.78 5.19 o
0 2 20 1405.67 1389.46 11.55 o
2 2 20 3120.23 3119.26 28.17 o
1 3 20 1916.13 1901.74 11.17 o
0 4 20 671.12 688.32 10.01 o
2 4 20 1641.82 1638.31 12.37 o
4 4 20 931.01 937.50 12.83 o
1 5 20 83.29 86.12 2.47 o
3 5 20 927.92 941.29 9.26 o
0 6 20 129.89 143.84 4.78 o
2 6 20 483.42 498.20 8.87 o
0 1 21 7.92 10.45 0.99 o
1 2 21 1761.49 1701.29 9.25 o
0 3 21 42.89 42.19 2.55 o
2 3 21 1666.28 1634.08 12.24 o
1 4 21 631.39 614.87 6.73 o
3 4 21 594.53 584.96 6.73 o
0 5 21 17.91 24.53 2.35 o
2 5 21 827.07 802.05 10.32 o
4 5 21 361.79 371.19 5.78 o
1 6 21 23.07 24.70 1.77 o
1 1 22 922.07 890.34 8.63 o
0 2 22 179.43 179.80 3.46 o
1 3 22 170.74 163.77 3.09 o
3 3 22 1.04 2.16 1.38 o
0 4 22 54.28 52.58 3.03 o
2 4 22 0.29 0.48 0.70 o
1 5 22 755.08 775.08 8.24 o
3 5 22 218.48 248.21 4.87 o
0 6 22 3.56 4.78 1.39 o
2 6 22 23.70 17.88 1.73 o
0 1 23 268.52 312.99 5.48 o
1 2 23 430.40 452.88 5.38 o
0 3 23 167.36 169.54 4.02 o
2 3 23 351.67 343.71 4.51 o
1 4 23 125.90 119.68 2.89 o
3 4 23 109.56 113.08 3.11 o
0 5 23 108.60 112.24 4.18 o
2 5 23 290.25 283.66 5.59 o
1 6 23 122.90 109.35 3.34 o
0 0 24 1157.17 1020.83 23.52 o
0 2 24 436.68 412.71 5.69 o
2 2 24 132.46 126.78 3.54 o
1 3 24 54.91 50.33 1.89 o
0 4 24 211.85 231.71 5.81 o
2 4 24 84.56 87.51 2.78 o
4 4 24 54.31 58.87 3.62 o
1 5 24 8.16 13.13 1.37 o
3 5 24 74.44 96.62 3.43 o
0 1 25 1183.28 1037.51 14.41 o
1 2 25 104.28 100.07 2.19 o
0 3 25 1516.84 1470.75 14.69 o
2 3 25 311.23 316.71 4.48 o
1 4 25 171.90 178.41 3.64 o
3 4 25 283.97 296.78 5.26 o
0 5 25 569.63 617.05 10.61 o
2 5 25 99.12 98.62 3.90 o
1 1 26 20.82 33.66 2.11 o
0 2 26 46.34 37.85 2.25 o
1 3 26 759.40 756.87 7.32 o
3 3 26 1719.76 1771.77 19.79 o
0 4 26 6.82 7.02 1.50 o
2 4 26 8.98 5.06 1.13 o
1 5 26 16.00 10.75 1.42 o
0 1 27 392.65 413.38 7.26 o
1 2 27 29.78 38.53 1.86 o
0 3 27 1100.98 1088.67 13.82 o
2 3 27 407.59 432.80 5.52 o
1 4 27 52.77 60.15 2.50 o
0 0 28 2126.76 1905.98 38.67 o
0 2 28 583.82 540.18 8.72 o
2 2 28 42.65 47.47 3.05 o
1 3 28 15.97 16.55 1.43 o
0 4 28 493.34 467.98 10.53 o
2 4 28 82.39 83.21 3.63 o
0 1 29 203.14 206.52 5.25 o
1 2 29 4.22 3.63 1.03 o
0 3 29 199.39 203.68 5.57 o
2 3 29 0.96 -0.70 0.80 o
1 4 29 0.32 0.63 0.86 o
1 1 30 738.28 756.88 10.99 o
0 2 30 164.88 180.73 5.92 o
1 3 30 1179.01 1266.63 13.15 o
0 1 31 53.75 58.84 3.36 o
1 2 31 81.66 82.08 3.12 o
0 3 31 583.98 627.88 27.99 o
0 0 32 374.77 413.24 16.16 o
0 2 32 27.92 24.15 2.90 o
0 1 33 374.62 390.24 8.05 o