#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/83/2228386.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2228386_Fobs
loop_
_publ_author_name
'Gao, Shan'
'Ng, Seik Weng'
_publ_section_title
;
Poly[dimethylammonium
[tris(\m~2~-formato-\k^2^O:O')cadmate(II)]]
;
_journal_coeditor_code HG2747
_journal_issue 12
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first m1599
_journal_volume 66
_journal_year 2010
_space_group_IT_number 167
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_cell_length_a 8.5121
_cell_length_b 8.5121
_cell_length_c 23.0022
_exptl_crystal_F_000 864.00
_reflns_d_resolution_high 0.7710
_[local]_cod_data_source_file hg2747Isup2.hkl
_[local]_cod_data_source_block I
#BEGIN Tags that were not found in dictionaries:
_shelx_title ' R-3c'
_shelx_refln_list_code 4
_shelx_f_calc_maximum 300.25
_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'
'y, x, -z+1/2'
'-x+y, -x, z'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'-y, -x, z-1/2'
'x-y, x, -z'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x-y+2/3, x+1/3, -z+1/3'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x-y+1/3, x+2/3, -z+2/3'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
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 2 0 70390.43 72711.38 1036.28 o
0 3 0 60537.20 66025.39 869.80 o
-2 4 0 40702.08 43057.15 557.00 o
-1 5 0 48038.60 51643.61 453.32 o
-3 6 0 9149.25 8214.51 108.47 o
0 6 0 13942.25 13308.77 140.52 o
-2 7 0 12586.36 12170.47 89.52 o
-4 8 0 12078.35 11556.42 118.81 o
-1 8 0 5325.29 5278.88 41.97 o
-3 9 0 6445.65 6326.94 53.74 o
0 9 0 7568.25 7606.19 93.92 o
-5 10 0 5142.51 4974.36 61.39 o
-2 10 0 2895.74 3009.72 32.99 o
-2 3 1 4359.73 4143.38 23.74 o
-1 4 1 303.62 299.31 3.26 o
-3 5 1 251.55 235.35 3.51 o
-5 6 1 559.89 526.47 7.69 o
-2 6 1 482.11 498.05 5.87 o
-4 7 1 65.96 67.30 2.59 o
-1 7 1 453.73 443.31 7.08 o
-6 8 1 681.32 704.37 10.68 o
-3 8 1 288.89 285.08 6.13 o
-8 9 1 173.02 186.55 7.19 o
-5 9 1 200.76 198.45 5.76 o
-2 9 1 41.92 45.35 5.71 o
-7 10 1 2.93 8.89 4.24 o
-4 10 1 0.74 1.56 4.02 o
-1 10 1 84.47 84.99 8.17 o
-6 11 1 0.20 3.69 4.25 o
0 1 2 74740.99 74252.29 970.64 o
-2 2 2 5618.88 5367.88 92.46 o
-1 3 2 13941.96 13498.90 103.48 o
-3 4 2 43839.70 48263.41 421.92 o
0 4 2 45203.80 49431.30 619.49 o
-5 5 2 29369.20 29706.27 377.83 o
-2 5 2 18222.84 17379.99 162.87 o
-4 6 2 9718.10 9379.93 62.61 o
-1 6 2 20414.86 19818.41 138.73 o
-6 7 2 9180.06 8930.06 72.65 o
-3 7 2 11025.27 10563.83 74.79 o
0 7 2 2027.61 1985.94 24.03 o
-8 8 2 7752.25 7752.61 93.22 o
-5 8 2 8613.63 8390.36 63.54 o
-2 8 2 7640.77 7401.24 58.99 o
-7 9 2 2632.03 2707.02 27.89 o
-4 9 2 7451.07 7086.68 89.87 o
-1 9 2 5485.07 5485.45 49.42 o
-9 10 2 2725.26 2746.37 58.57 o
-6 10 2 5407.18 5263.89 46.15 o
-3 10 2 3096.62 3140.62 33.45 o
-5 11 2 1757.51 1751.94 36.91 o
-1 2 3 17495.57 19660.26 133.71 o
-2 4 3 2001.38 2068.02 12.97 o
-4 5 3 2121.11 1909.26 13.24 o
-1 5 3 301.39 336.03 4.27 o
-3 6 3 1722.53 1585.19 11.93 o
-5 7 3 112.57 117.77 4.43 o
-2 7 3 51.40 71.88 3.04 o
-7 8 3 139.75 161.35 6.28 o
-4 8 3 263.28 276.84 4.85 o
-1 8 3 374.70 366.41 8.71 o
-6 9 3 53.92 59.04 5.02 o
-3 9 3 28.20 36.52 4.68 o
-8 10 3 324.53 336.30 10.93 o
-5 10 3 0.14 3.76 3.54 o
-2 10 3 93.10 82.76 6.16 o
-1 1 4 90151.49 92072.48 1404.76 o
0 2 4 77293.81 79554.20 1180.43 o
-2 3 4 48998.06 52716.59 432.10 o
-4 4 4 45241.03 48487.93 613.34 o
-1 4 4 26119.96 27680.01 309.18 o
-3 5 4 23436.34 23251.61 165.12 o
0 5 4 25840.17 26457.63 298.12 o
-5 6 4 11653.55 11016.39 81.87 o
-2 6 4 22937.88 22372.77 176.42 o
-7 7 4 16696.84 15893.84 204.09 o
-4 7 4 9924.63 9475.17 68.35 o
-1 7 4 6442.51 6348.68 44.08 o
-6 8 4 5220.26 5073.21 43.21 o
-3 8 4 9664.94 9397.54 76.36 o
0 8 4 4059.40 4183.94 53.30 o
-8 9 4 3753.00 3695.91 37.28 o
-5 9 4 7075.25 6796.43 54.62 o
-2 9 4 7214.79 7160.40 62.52 o
-7 10 4 3170.31 3179.42 32.76 o
-4 10 4 2207.86 2335.08 25.14 o
-1 3 5 19043.52 21192.17 154.28 o
-3 4 5 172.55 207.26 3.31 o
-2 5 5 751.30 748.50 6.83 o
-4 6 5 78.79 79.32 3.37 o
-1 6 5 42.53 44.68 3.29 o
-6 7 5 1249.83 1181.27 14.31 o
-3 7 5 44.01 46.29 3.43 o
-5 8 5 8.44 16.26 2.94 o
-2 8 5 1214.28 1182.32 11.90 o
-7 9 5 1.98 3.45 3.41 o
-4 9 5 37.32 35.18 4.43 o
-1 9 5 30.92 36.48 5.41 o
-6 10 5 6.82 10.24 4.42 o
-3 10 5 110.79 102.79 7.74 o
0 0 6 831.09 939.72 12.12 o
-1 2 6 72703.20 78720.48 761.02 o
-3 3 6 51042.74 56574.29 682.24 o
0 3 6 33357.82 34738.87 395.86 o
-2 4 6 33157.52 35632.00 281.49 o
-4 5 6 15604.05 14983.38 99.97 o
-1 5 6 20494.83 19499.34 152.47 o
-6 6 6 17447.79 16597.89 197.11 o
-3 6 6 27166.16 26797.36 219.94 o
0 6 6 9678.47 9441.21 100.38 o
-5 7 6 8149.66 7885.41 55.94 o
-2 7 6 13446.58 12940.81 98.62 o
-7 8 6 9160.51 8934.72 82.01 o
-4 8 6 8975.89 8643.14 71.95 o
-1 8 6 7193.24 7033.41 51.64 o
-9 9 6 1417.50 1416.13 30.68 o
-6 9 6 4831.76 4682.10 40.84 o
-3 9 6 5385.48 5444.06 44.80 o
0 9 6 1515.06 1669.38 33.19 o
-8 10 6 2573.82 2593.94 30.29 o
-5 10 6 3360.88 3410.26 34.83 o
-2 10 6 3809.36 3944.82 40.47 o
-2 3 7 2945.58 3162.85 17.29 o
-1 4 7 333.20 341.86 4.75 o
-3 5 7 417.07 435.96 4.88 o
-5 6 7 1062.14 1021.53 8.93 o
-2 6 7 1643.43 1550.68 13.61 o
-4 7 7 348.78 329.66 6.56 o
-1 7 7 65.91 68.04 3.93 o
-6 8 7 1.64 5.25 2.15 o
-3 8 7 589.97 598.14 8.49 o
-8 9 7 61.09 60.73 6.04 o
-5 9 7 113.03 120.05 6.22 o
-2 9 7 34.82 36.69 4.28 o
-7 10 7 79.00 71.07 6.71 o
-4 10 7 37.10 35.81 5.44 o
0 1 8 9552.37 8510.36 195.91 o
-2 2 8 78706.88 85834.86 1329.14 o
-1 3 8 43358.86 47067.09 407.17 o
-3 4 8 13591.97 13259.35 174.79 o
0 4 8 6799.64 6445.02 58.70 o
-5 5 8 6086.37 5713.02 61.93 o
-2 5 8 22573.82 22876.38 171.14 o
-4 6 8 13307.67 12942.06 95.56 o
-1 6 8 6820.97 6739.58 49.93 o
-6 7 8 9660.01 9231.61 78.25 o
-3 7 8 12566.75 12199.74 104.17 o
0 7 8 10564.19 10479.45 119.02 o
-8 8 8 3069.37 2992.25 45.98 o
-5 8 8 4374.15 4162.60 32.88 o
-2 8 8 6429.52 6485.44 49.99 o
-7 9 8 5247.63 5079.21 48.69 o
-4 9 8 2903.87 3018.40 30.91 o
-1 9 8 2480.39 2626.30 27.93 o
-6 10 8 2400.84 2418.41 33.23 o
-3 10 8 2873.28 2985.43 31.47 o
-1 2 9 348.67 310.73 2.84 o
-2 4 9 7.56 16.40 1.64 o
-4 5 9 1471.32 1397.27 9.55 o
-1 5 9 70.46 55.77 2.70 o
-3 6 9 181.65 185.20 4.60 o
-5 7 9 54.86 58.10 3.78 o
-2 7 9 128.37 121.78 4.60 o
-7 8 9 2.67 7.66 3.38 o
-4 8 9 186.68 213.90 6.53 o
-1 8 9 101.36 114.76 5.12 o
-6 9 9 206.37 218.14 8.58 o
-3 9 9 76.62 83.08 5.57 o
-5 10 9 1.65 6.56 4.04 o
-1 1 10 26636.54 28378.46 412.39 o
0 2 10 41461.05 46659.42 610.77 o
-2 3 10 53180.06 58854.27 543.83 o
-4 4 10 5966.10 5525.21 46.82 o
-1 4 10 28493.94 29527.24 229.06 o
-3 5 10 23520.66 23751.27 208.54 o
0 5 10 5366.58 5128.69 49.59 o
-5 6 10 15080.10 14584.98 108.08 o
-2 6 10 15283.14 14787.57 123.35 o
-7 7 10 5208.77 4905.69 63.33 o
-4 7 10 13333.79 12854.23 102.04 o
-1 7 10 13427.11 13389.95 108.41 o
-6 8 10 9361.47 8762.89 86.31 o
-3 8 10 6521.15 6434.49 51.48 o
0 8 10 4648.51 4677.06 59.51 o
-8 9 10 2881.30 2822.63 55.23 o
-5 9 10 2596.48 2657.22 29.27 o
-2 9 10 2962.65 3019.59 36.03 o
-7 10 10 3564.02 3433.92 59.37 o
-4 10 10 3763.33 3871.04 41.62 o
-1 3 11 4463.85 4503.49 28.07 o
-3 4 11 177.10 183.22 3.12 o
-2 5 11 41.78 55.66 4.31 o
-4 6 11 158.18 154.11 3.06 o
-1 6 11 23.14 27.58 3.27 o
-6 7 11 235.10 241.91 7.40 o
-3 7 11 37.28 36.75 3.54 o
-5 8 11 93.10 92.49 4.58 o
-2 8 11 312.97 319.01 7.43 o
-7 9 11 0.46 2.72 3.87 o
-4 9 11 3.83 8.25 3.63 o
-1 9 11 29.43 30.45 4.71 o
-6 10 11 101.95 105.52 9.66 o
-3 10 11 30.72 39.58 9.77 o
0 0 12 28379.46 29898.04 600.29 o
-1 2 12 25630.82 27975.87 257.02 o
-3 3 12 13814.96 13247.87 142.02 o
0 3 12 23329.25 24158.94 396.54 o
-2 4 12 24951.17 25370.20 285.78 o
-4 5 12 9019.82 9042.25 59.12 o
-1 5 12 6903.37 6744.97 47.59 o
-6 6 12 5511.52 4911.50 140.23 o
-3 6 12 9699.88 9492.20 67.14 o
0 6 12 9960.34 10304.55 111.58 o
-5 7 12 11617.61 11165.94 88.95 o
-2 7 12 7455.99 7474.59 60.82 o
-7 8 12 2724.83 2647.42 58.51 o
-4 8 12 2983.38 3042.56 30.68 o
-1 8 12 4152.91 4320.66 36.07 o
-6 9 12 3616.89 3610.93 45.68 o
-3 9 12 2964.15 3003.38 29.52 o
-5 10 12 2187.48 2332.64 45.18 o
-2 3 13 2224.09 2178.31 17.04 o
-1 4 13 1141.61 1128.52 8.42 o
-3 5 13 705.52 712.54 7.22 o
-5 6 13 271.29 246.30 6.12 o
-2 6 13 854.23 814.63 9.33 o
-4 7 13 258.55 267.88 5.39 o
-1 7 13 126.54 124.36 4.74 o
-6 8 13 73.50 63.67 5.47 o
-3 8 13 139.34 149.11 7.42 o
-8 9 13 2.10 1.80 6.28 o
-5 9 13 0.55 4.35 3.60 o
-2 9 13 2.83 1.99 3.25 o
0 1 14 29521.35 30215.18 378.61 o
-2 2 14 9336.32 8574.97 95.67 o
-1 3 14 19919.07 19699.63 188.10 o
-3 4 14 16677.45 15767.87 134.58 o
0 4 14 12571.29 12265.06 129.97 o
-5 5 14 10010.02 10029.21 108.08 o
-2 5 14 10460.25 9823.54 69.11 o
-4 6 14 11772.75 11403.62 96.93 o
-1 6 14 10913.63 10884.40 77.11 o
-6 7 14 5279.23 5016.77 47.54 o
-3 7 14 4632.18 4525.43 36.76 o
0 7 14 4384.65 4725.30 61.00 o
-8 8 14 2609.14 2597.70 54.93 o
-5 8 14 6376.15 6266.23 79.73 o
-2 8 14 4284.12 4264.24 39.69 o
-7 9 14 2392.97 2461.72 36.76 o
-4 9 14 3094.85 3227.32 38.78 o
-1 2 15 581.24 534.67 6.53 o
-2 4 15 533.39 506.71 8.54 o
-4 5 15 260.20 298.18 7.15 o
-1 5 15 18.87 22.10 2.69 o
-3 6 15 1277.16 1153.95 20.30 o
-5 7 15 251.64 217.99 8.24 o
-2 7 15 199.04 204.54 7.06 o
-7 8 15 29.76 24.71 6.85 o
-4 8 15 115.80 135.48 8.39 o
-1 8 15 8.18 6.58 3.57 o
-6 9 15 39.89 39.78 8.54 o
-3 9 15 34.14 29.01 6.62 o
-1 1 16 29103.92 31526.04 355.70 o
0 2 16 23410.92 23965.50 332.52 o
-2 3 16 10244.75 10277.57 82.34 o
-4 4 16 19366.30 19254.98 259.19 o
-1 4 16 11417.99 11372.47 80.00 o
-3 5 16 10671.23 10375.91 91.66 o
0 5 16 15961.90 16270.96 173.35 o
-5 6 16 6627.30 6612.18 64.29 o
-2 6 16 6295.68 6274.55 53.10 o
-7 7 16 3692.15 3602.19 60.86 o
-4 7 16 5220.28 5336.44 49.11 o
-1 7 16 3857.15 4065.98 38.68 o
-6 8 16 2876.13 2989.03 39.97 o
-3 8 16 3162.85 3165.80 49.47 o
0 8 16 2325.98 2714.67 72.95 o
-5 9 16 4187.80 4329.21 59.19 o
-1 3 17 0.76 7.98 2.05 o
-3 4 17 445.25 481.73 8.95 o
-2 5 17 592.50 591.52 13.58 o
-4 6 17 0.54 3.63 3.32 o
-1 6 17 56.56 46.67 3.94 o
-6 7 17 16.09 20.37 5.94 o
-3 7 17 12.94 11.83 3.36 o
-5 8 17 2.45 7.11 5.35 o
-2 8 17 0.26 1.88 3.62 o
-4 9 17 5.96 4.50 6.24 o
0 0 18 17279.26 17090.19 320.67 o
-1 2 18 9429.47 8763.79 68.51 o
-3 3 18 9047.29 8700.17 104.89 o
0 3 18 7520.31 7284.62 78.70 o
-2 4 18 4433.66 4407.07 41.27 o
-4 5 18 10031.68 9767.64 94.29 o
-1 5 18 10164.11 10130.34 74.34 o
-6 6 18 4268.42 4315.91 58.74 o
-3 6 18 4564.94 4613.69 44.00 o
0 6 18 4111.77 4028.31 81.07 o
-5 7 18 2073.85 2213.35 27.33 o
-2 7 18 2480.68 2600.06 27.44 o
-7 8 18 2657.39 2722.60 41.16 o
-4 8 18 4369.03 4492.87 55.34 o
-1 8 18 2149.93 2405.15 58.60 o
-2 3 19 1.70 4.87 2.41 o
-1 4 19 542.10 553.58 10.63 o
-3 5 19 101.99 116.47 6.54 o
-5 6 19 0.64 3.98 4.29 o
-2 6 19 70.51 54.39 4.55 o
-4 7 19 60.71 66.70 7.46 o
-1 7 19 3.37 6.64 3.19 o
-6 8 19 3.09 5.26 5.39 o
-3 8 19 0.08 1.72 4.46 o
0 1 20 15440.98 14794.58 148.86 o
-2 2 20 15038.10 14552.15 191.18 o
-1 3 20 7234.61 6750.82 83.91 o
-3 4 20 8484.44 8378.82 80.32 o
0 4 20 12275.85 11922.17 156.16 o
-5 5 20 8658.28 8486.54 104.99 o
-2 5 20 6843.17 6924.23 62.73 o
-4 6 20 3762.09 3680.64 40.37 o
-1 6 20 4050.88 4030.26 63.41 o
-6 7 20 2696.66 2752.38 37.93 o
-3 7 20 4351.25 4523.12 53.40 o
0 7 20 2481.87 2586.58 106.28 o
-5 8 20 2225.62 2310.05 36.93 o
-1 2 21 67.70 65.52 2.28 o
-2 4 21 273.64 290.56 8.97 o
-4 5 21 11.19 14.32 4.44 o
-1 5 21 28.51 28.59 3.15 o
-3 6 21 460.73 465.30 10.84 o
-5 7 21 56.60 48.65 8.16 o
-2 7 21 11.67 13.01 5.90 o
-1 1 22 7188.45 7115.60 74.70 o
0 2 22 3246.75 3145.69 45.13 o
-2 3 22 6491.08 6532.21 57.13 o
-4 4 22 4787.57 4949.68 65.47 o
-1 4 22 6058.36 6117.82 60.27 o
-3 5 22 3412.78 3643.55 36.15 o
0 5 22 2832.93 2876.08 45.40 o
-5 6 22 3147.60 3187.44 33.42 o
-2 6 22 3642.36 3916.12 45.28 o
-4 7 22 2327.91 2463.46 36.25 o
-1 3 23 118.67 122.38 5.46 o
-3 4 23 218.05 239.84 7.64 o
-2 5 23 188.80 205.65 10.49 o
-4 6 23 48.74 35.51 6.08 o
-1 6 23 31.67 24.25 7.22 o
-3 7 23 52.11 43.56 8.06 o
0 0 24 6646.83 5990.66 87.96 o
-1 2 24 5265.75 4815.45 66.42 o
-3 3 24 5556.36 5449.28 66.55 o
0 3 24 4988.38 4639.38 103.96 o
-2 4 24 5647.47 5432.28 56.87 o
-4 5 24 2342.60 2345.28 26.78 o
-1 5 24 2639.63 2691.85 36.66 o
-3 6 24 2588.38 2647.74 32.28 o
-2 3 25 184.10 191.28 6.84 o
-1 4 25 91.96 99.46 5.47 o
-3 5 25 0.05 0.50 3.72 o
0 1 26 3830.63 3706.95 54.06 o
-2 2 26 3592.83 3675.86 46.62 o
-1 3 26 5125.67 5141.38 63.77 o
-3 4 26 3532.39 3588.59 41.54 o
0 4 26 1847.98 2024.01 47.10 o
-2 5 26 2870.50 2977.92 36.90 o
-1 2 27 25.23 20.85 4.13 o
-2 4 27 21.34 19.23 5.23 o
-1 1 28 1992.98 1902.40 41.19 o
0 2 28 4038.34 3987.74 66.45 o
-2 3 28 2498.59 2503.36 28.28 o