#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/27/2212776.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_2212776_Fobs
loop_
_publ_author_name
'Qu, Yang'
'Wu, Jin'
_publ_section_title
;
The infinite one-dimensional chain polymer
catena-poly[[silver(I)-\m-1,4-diazabicyclo[2.2.2]octane-\k^2^N:N']
2-hydroxy-3,5-dinitrobenzoate]]
;
_journal_coeditor_code BQ2001
_journal_issue 4
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first m1063
_journal_page_last m1065
_journal_volume 63
_journal_year 2007
_space_group_IT_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_cell_length_a 11.1991
_cell_length_b 11.1991
_cell_length_c 6.9696
_exptl_crystal_F_000 442.00
_reflns_d_resolution_high 0.8410
_[local]_cod_data_source_file bq2001Isup2.hkl
_[local]_cod_data_source_block I
#BEGIN Tags that were not found in dictionaries:
_shelx_title ' 041012ea in P6(3)/mmc'
_shelx_refln_list_code 4
_shelx_f_calc_maximum 225.56
_shelx_f_squared_multiplier 1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
0 1 0 362.17 259.23 2.90 o
-1 2 0 14252.46 15406.43 182.29 o
0 2 0 4891.97 5427.06 33.39 o
-1 3 0 2574.49 2761.91 11.90 o
0 3 0 7495.58 7670.65 46.69 o
-2 4 0 6229.12 6419.30 34.50 o
-1 4 0 256.19 229.08 1.72 o
0 4 0 8953.74 9218.40 52.01 o
-2 5 0 1624.76 1725.13 8.08 o
-1 5 0 1211.28 1049.80 5.44 o
0 5 0 2204.16 2450.64 15.33 o
-3 6 0 2706.46 2840.78 17.83 o
-2 6 0 106.27 112.14 2.23 o
-1 6 0 1441.11 1618.76 8.03 o
0 6 0 1397.52 1331.18 10.48 o
-3 7 0 1074.76 1062.54 6.09 o
-2 7 0 3198.93 3301.08 17.50 o
-1 7 0 287.60 260.88 2.77 o
0 7 0 361.36 350.59 4.50 o
-4 8 0 3056.73 3121.05 56.01 o
-3 8 0 549.42 481.04 3.81 o
-2 8 0 505.39 540.22 5.76 o
-1 8 0 1153.63 1138.57 7.02 o
0 8 0 242.36 236.86 3.90 o
-4 9 0 23.57 24.63 1.54 o
-3 9 0 1531.49 1499.98 9.63 o
-2 9 0 413.86 395.92 3.99 o
-1 9 0 60.22 57.55 1.66 o
0 9 0 98.53 117.89 3.35 o
-5 10 0 2766.78 2801.67 37.82 o
-4 10 0 86.94 76.79 3.62 o
-3 10 0 106.21 106.82 2.88 o
-2 10 0 420.76 425.83 5.83 o
-1 10 0 375.27 346.33 4.89 o
0 10 0 85.10 79.38 3.40 o
-5 11 0 162.77 165.07 3.41 o
-4 11 0 361.88 382.12 5.20 o
-3 11 0 73.71 65.37 2.63 o
-2 11 0 38.07 50.37 2.48 o
-1 11 0 122.87 126.50 3.50 o
0 11 0 15.24 17.34 3.74 o
-6 12 0 229.98 223.61 6.44 o
-5 12 0 57.44 60.57 2.76 o
-4 12 0 66.22 70.67 2.82 o
-3 12 0 139.34 129.96 3.63 o
-2 12 0 28.23 22.89 2.20 o
-1 12 0 24.87 30.44 3.03 o
-6 13 0 20.62 18.59 2.36 o
-5 13 0 50.53 50.09 4.42 o
-4 13 0 18.07 15.58 2.35 o
0 1 1 2697.62 2660.81 14.47 o
0 2 1 66.38 54.23 1.33 o
-1 3 1 4557.41 4459.21 13.88 o
0 3 1 574.31 598.79 3.90 o
-1 4 1 6108.17 6165.76 30.92 o
0 4 1 5010.03 5185.80 26.76 o
-2 5 1 1409.56 1409.25 4.77 o
-1 5 1 153.09 146.52 1.50 o
0 5 1 158.07 143.86 7.00 o
-2 6 1 1281.49 1219.17 4.47 o
-1 6 1 2037.82 2172.38 7.43 o
0 6 1 438.18 407.91 3.34 o
-3 7 1 1121.89 1087.59 5.67 o
-2 7 1 16.90 14.33 0.56 o
-1 7 1 997.02 1033.69 4.38 o
0 7 1 438.80 386.46 3.30 o
-3 8 1 292.04 279.04 2.21 o
-2 8 1 484.71 463.35 2.82 o
-1 8 1 59.58 57.01 1.05 o
0 8 1 242.00 259.79 3.19 o
-4 9 1 87.35 91.55 1.35 o
-3 9 1 32.98 32.15 1.07 o
-2 9 1 460.78 454.48 3.39 o
-1 9 1 303.46 304.01 2.71 o
0 9 1 8.59 13.39 1.33 o
-4 10 1 110.81 108.03 1.70 o
-3 10 1 72.65 68.34 1.52 o
-2 10 1 15.70 16.96 1.06 o
-1 10 1 253.20 277.13 2.75 o
0 10 1 75.97 71.90 2.57 o
-5 11 1 215.24 212.20 2.83 o
-4 11 1 31.56 31.25 1.75 o
-3 11 1 107.95 116.89 2.17 o
-2 11 1 190.41 186.58 2.69 o
-1 11 1 4.27 4.15 1.13 o
0 11 1 112.27 118.15 3.54 o
-5 12 1 57.22 64.94 1.95 o
-4 12 1 60.89 65.07 1.90 o
-3 12 1 6.75 4.32 1.19 o
-2 12 1 70.93 72.89 2.24 o
-6 13 1 47.87 50.01 2.20 o
-5 13 1 29.77 28.81 1.80 o
0 0 2 50876.05 74734.84 1056.41 o
0 1 2 455.14 579.63 3.69 o
-1 2 2 2465.59 2525.92 18.25 o
0 2 2 2008.02 2007.67 12.05 o
-1 3 2 647.58 672.81 2.70 o
0 3 2 3287.99 3208.71 16.61 o
-2 4 2 3431.58 3282.45 15.53 o
-1 4 2 594.78 582.58 2.63 o
0 4 2 2898.78 3056.70 13.71 o
-2 5 2 597.05 555.49 2.69 o
-1 5 2 411.68 334.55 1.80 o
0 5 2 2030.88 2064.23 10.90 o
-3 6 2 1183.62 1132.74 6.78 o
-2 6 2 102.02 92.28 0.98 o
-1 6 2 376.09 416.89 2.35 o
0 6 2 446.30 415.41 3.67 o
-3 7 2 404.73 366.83 2.94 o
-2 7 2 1244.35 1197.84 5.50 o
-1 7 2 142.69 128.58 1.41 o
0 7 2 127.55 127.46 2.12 o
-4 8 2 1140.54 1212.73 7.91 o
-3 8 2 126.40 118.39 1.45 o
-2 8 2 220.61 223.78 2.11 o
-1 8 2 498.20 501.72 3.34 o
0 8 2 87.46 78.97 2.04 o
-4 9 2 110.75 108.84 1.52 o
-3 9 2 526.46 537.61 3.58 o
-2 9 2 120.41 118.26 1.69 o
-1 9 2 73.10 69.63 1.55 o
0 9 2 34.16 41.30 1.97 o
-5 10 2 1115.97 1122.70 11.13 o
-4 10 2 1.06 -0.32 0.75 o
-3 10 2 50.02 44.59 1.35 o
-2 10 2 169.76 173.36 2.24 o
-1 10 2 157.65 145.09 2.30 o
0 10 2 92.77 83.74 2.61 o
-5 11 2 45.49 53.99 1.62 o
-4 11 2 106.72 114.81 2.02 o
-3 11 2 19.80 15.93 1.17 o
-2 11 2 28.55 32.58 1.63 o
-1 11 2 52.70 63.03 1.81 o
0 11 2 3.13 -0.56 1.48 o
-6 12 2 77.71 82.78 3.59 o
-5 12 2 28.47 24.81 1.57 o
-4 12 2 23.52 24.92 1.58 o
-3 12 2 60.05 57.52 2.18 o
-2 12 2 13.70 11.39 1.41 o
0 1 3 9898.31 10112.17 63.73 o
0 2 3 1819.01 2063.42 10.30 o
-1 3 3 3560.21 3466.17 10.05 o
0 3 3 38.31 36.20 1.33 o
-1 4 3 4509.17 4428.52 14.53 o
0 4 3 1877.38 1946.18 9.72 o
-2 5 3 1061.83 1117.07 4.83 o
-1 5 3 72.60 80.63 1.25 o
0 5 3 1086.44 1161.68 8.41 o
-2 6 3 1601.00 1566.92 7.04 o
-1 6 3 1422.76 1369.26 6.12 o
0 6 3 11.81 16.99 1.11 o
-3 7 3 1492.31 1521.36 7.10 o
-2 7 3 45.33 56.66 1.14 o
-1 7 3 1199.87 1170.20 5.86 o
0 7 3 584.62 593.99 5.80 o
-3 8 3 812.18 833.86 4.71 o
-2 8 3 829.24 772.79 6.05 o
-1 8 3 4.04 8.50 0.83 o
0 8 3 226.04 227.98 3.42 o
-4 9 3 612.57 581.10 3.94 o
-3 9 3 48.02 44.23 1.36 o
-2 9 3 520.08 541.53 3.89 o
-1 9 3 436.16 409.14 4.08 o
0 9 3 10.59 9.88 1.39 o
-4 10 3 392.73 376.80 3.32 o
-3 10 3 299.52 294.23 3.11 o
-2 10 3 2.60 0.94 0.90 o
-1 10 3 145.64 151.36 2.34 o
0 10 3 123.27 128.69 3.17 o
-5 11 3 399.33 405.22 3.48 o
-4 11 3 11.73 13.93 1.17 o
-3 11 3 142.92 147.53 2.63 o
-2 11 3 198.74 195.26 3.06 o
-1 11 3 0.60 -0.99 0.99 o
-5 12 3 112.37 125.13 2.38 o
-4 12 3 76.12 74.03 2.03 o
0 0 4 10046.82 9159.30 132.29 o
0 1 4 134.10 148.98 2.01 o
-1 2 4 1543.49 1581.36 9.48 o
0 2 4 1002.56 881.34 6.33 o
-1 3 4 415.11 412.05 2.57 o
0 3 4 2603.06 2514.47 14.79 o
-2 4 4 3106.24 3013.06 14.58 o
-1 4 4 1314.47 1369.25 7.71 o
0 4 4 877.85 936.53 6.45 o
-2 5 4 408.74 382.43 2.62 o
-1 5 4 1086.57 1112.02 7.00 o
0 5 4 2286.85 2280.66 17.13 o
-3 6 4 1230.86 1273.98 12.12 o
-2 6 4 460.16 457.81 4.39 o
-1 6 4 176.18 174.31 1.93 o
0 6 4 738.47 747.22 8.71 o
-3 7 4 170.98 167.19 2.04 o
-2 7 4 847.01 788.11 4.55 o
-1 7 4 229.69 234.31 2.38 o
0 7 4 139.75 138.78 2.88 o
-4 8 4 595.14 675.03 8.05 o
-3 8 4 38.21 37.97 1.24 o
-2 8 4 134.92 139.59 2.01 o
-1 8 4 463.96 475.72 3.79 o
0 8 4 51.07 51.54 2.20 o
-4 9 4 67.62 75.83 1.56 o
-3 9 4 299.80 303.83 3.07 o
-2 9 4 40.60 33.75 1.43 o
-1 9 4 222.34 238.86 2.83 o
0 9 4 125.91 114.88 2.96 o
-5 10 4 458.13 414.62 4.84 o
-4 10 4 1.93 -0.46 0.84 o
-3 10 4 60.05 58.34 1.76 o
-2 10 4 190.10 192.81 2.86 o
-1 10 4 68.93 63.31 1.88 o
0 10 4 174.98 169.79 3.87 o
-5 11 4 18.92 24.79 1.26 o
-4 11 4 101.76 106.50 2.08 o
-3 11 4 20.48 17.87 1.44 o
0 1 5 2461.15 2441.60 16.02 o
0 2 5 696.94 751.77 5.50 o
-1 3 5 942.64 932.31 4.56 o
0 3 5 53.70 49.30 1.53 o
-1 4 5 997.64 955.66 6.25 o
0 4 5 205.35 216.97 2.82 o
-2 5 5 232.52 235.71 2.44 o
-1 5 5 69.81 70.97 1.54 o
0 5 5 348.00 390.31 5.45 o
-2 6 5 405.96 367.65 3.33 o
-1 6 5 233.41 196.67 2.53 o
0 6 5 6.48 4.33 1.07 o
-3 7 5 478.02 486.79 3.85 o
-2 7 5 37.83 45.92 1.45 o
-1 7 5 300.03 291.79 2.93 o
0 7 5 162.42 185.46 3.44 o
-3 8 5 328.65 348.22 3.23 o
-2 8 5 262.15 247.32 2.99 o
-1 8 5 1.44 -0.11 0.93 o
0 8 5 35.27 43.33 2.25 o
-4 9 5 277.44 282.66 3.76 o
-3 9 5 17.84 21.85 1.28 o
-2 9 5 150.70 167.37 2.71 o
-1 9 5 142.07 128.61 2.45 o
0 9 5 16.07 18.80 2.19 o
-4 10 5 150.77 142.34 2.44 o
-3 10 5 107.62 115.19 2.18 o
-2 10 5 7.24 4.03 1.12 o
0 0 6 4723.19 4771.20 91.63 o
0 1 6 13.48 17.05 2.24 o
-1 2 6 1626.41 1623.98 13.99 o
0 2 6 416.75 392.41 4.88 o
-1 3 6 336.30 328.67 3.55 o
0 3 6 1299.35 1302.75 9.29 o
-2 4 6 1498.13 1482.40 11.23 o
-1 4 6 565.29 584.55 5.93 o
0 4 6 554.64 555.68 5.91 o
-2 5 6 277.23 268.68 2.98 o
-1 5 6 742.26 787.78 6.65 o
0 5 6 827.40 811.75 8.41 o
-3 6 6 791.06 829.17 14.62 o
-2 6 6 298.83 282.21 3.57 o
-1 6 6 215.04 200.55 2.70 o
0 6 6 573.98 596.11 7.10 o
-3 7 6 110.96 116.72 2.29 o
-2 7 6 574.19 561.31 4.90 o
-1 7 6 148.09 148.42 3.48 o
0 7 6 113.54 111.29 3.92 o
-4 8 6 573.88 624.40 11.35 o
-3 8 6 34.57 32.29 1.58 o
-2 8 6 86.19 90.21 2.05 o
-1 8 6 334.04 333.13 6.28 o
-4 9 6 4.36 6.32 1.22 o
-3 9 6 323.94 319.99 3.77 o
0 1 7 809.16 749.49 7.01 o
0 2 7 477.02 449.61 9.93 o
-1 3 7 750.67 729.55 6.26 o
0 3 7 0.04 -1.28 1.28 o
-1 4 7 635.26 628.29 5.75 o
0 4 7 495.09 523.13 7.85 o
-2 5 7 459.98 465.17 4.45 o
-1 5 7 2.18 0.75 1.05 o
0 5 7 377.59 394.96 6.24 o
-2 6 7 314.21 303.73 3.98 o
-1 6 7 382.09 379.74 5.17 o
0 6 7 1.62 1.54 1.69 o
-3 7 7 324.96 340.81 4.17 o
0 0 8 1898.57 1887.99 37.74 o
0 1 8 18.54 24.48 3.07 o
-1 2 8 715.90 704.95 13.86 o
0 2 8 85.83 84.40 5.03 o
-1 3 8 122.92 113.55 2.60 o
0 3 8 258.47 266.82 5.31 o