#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/26/2102695.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_2102695_Fobs
loop_
_publ_author_name
'Loehlin, James H.'
'Okasako, Elizabeth L. N.'
_publ_section_title
;
 Analysis of structures with saturated hydrogen bonding
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              132
_journal_page_last               141
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.207(14)
_cell_angle_gamma                90
_cell_length_a                   6.0817(12)
_cell_length_b                   5.2501(4)
_cell_length_c                   8.4646(14)
_[local]_cod_data_source_file    gp5014PZsup2.hkl
_[local]_cod_data_source_block   PZ
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_meas
_refln_F_calc
_refln_F_sigma
_refln_observed_status
2 0 0 315.91 309.27 0.28 o
4 0 0 308.03 314.80 0.46 o
6 0 0 60.51 55.34 0.53 o
1 1 0 584.76 571.27 0.79 o
2 1 0 314.89 317.18 0.30 o
3 1 0 342.27 342.92 0.38 o
5 1 0 32.86 37.85 0.49 o
6 1 0 2.81 5.79 1.45 <
7 1 0 18.79 18.69 0.30 o
0 2 0 68.00 81.59 0.31 o
1 2 0 361.43 351.34 0.31 o
2 2 0 113.11 110.86 0.37 o
3 2 0 53.95 58.43 0.46 o
5 2 0 98.53 97.65 0.54 o
6 2 0 29.71 28.02 0.44 o
1 3 0 140.51 145.27 0.41 o
2 3 0 6.64 3.85 0.72 o
4 3 0 74.15 68.96 0.56 o
5 3 0 41.17 37.79 0.56 o
6 3 0 10.37 4.89 0.35 o
3 4 0 46.33 42.44 0.60 o
4 4 0 83.74 85.25 0.53 o
5 4 0 29.92 28.44 0.40 o
1 5 0 85.33 82.75 0.55 o
2 5 0 134.65 132.86 0.53 o
3 5 0 44.28 45.04 0.53 o
4 5 0 42.40 43.01 0.43 o
0 6 0 14.75 1.77 0.31 o
1 6 0 57.95 60.55 0.44 o
2 6 0 27.89 30.28 0.36 o
3 6 0 13.87 16.05 0.23 o
-7 0 1 23.70 18.94 0.34 o
-3 0 1 485.17 481.77 0.35 o
-1 0 1 735.89 664.07 0.65 o
1 0 1 529.94 552.23 0.76 o
3 0 1 366.49 365.34 0.39 o
5 0 1 63.27 58.68 0.56 o
7 0 1 11.19 10.38 0.25 o
-7 1 1 19.95 20.49 0.28 o
-6 1 1 20.68 16.11 0.36 o
-4 1 1 194.77 191.85 0.46 o
-3 1 1 157.96 162.89 0.37 o
-2 1 1 132.46 134.84 0.30 o
-1 1 1 128.62 131.65 0.24 o
0 1 1 640.71 667.78 0.74 o
1 1 1 603.79 607.22 0.88 o
2 1 1 129.06 121.18 0.33 o
3 1 1 146.31 152.71 0.41 o
5 1 1 105.03 105.29 0.54 o
6 1 1 35.49 35.06 0.43 o
-7 2 1 10.21 10.22 0.29 o
-6 2 1 23.73 23.11 0.33 o
-5 2 1 39.68 42.82 0.50 o
-3 2 1 18.36 7.73 0.28 o
-2 2 1 150.28 147.64 0.36 o
-1 2 1 59.15 71.81 0.33 o
0 2 1 487.65 486.12 1.03 o
1 2 1 88.44 92.97 0.34 o
2 2 1 156.55 152.08 0.38 o
3 2 1 78.11 76.09 0.47 o
5 2 1 42.39 42.56 0.58 o
6 2 1 20.76 16.90 0.33 o
-6 3 1 24.04 23.86 0.36 o
-5 3 1 34.48 34.85 0.50 o
-2 3 1 17.99 19.03 0.30 o
-1 3 1 154.54 164.71 0.41 o
0 3 1 297.98 295.75 0.40 o
1 3 1 222.64 206.78 0.42 o
4 3 1 44.79 44.72 0.59 o
5 3 1 54.89 58.17 0.52 o
6 3 1 64.26 60.39 0.49 o
-6 4 1 8.22 4.08 0.31 o
-5 4 1 17.31 21.82 0.30 o
-4 4 1 58.83 66.47 0.55 o
-3 4 1 85.04 87.41 0.55 o
3 4 1 133.34 128.37 0.54 o
4 4 1 7.24 1.61 0.62 o
5 4 1 39.79 34.99 0.42 o
-4 5 1 48.44 50.79 0.44 o
-3 5 1 27.22 23.02 0.38 o
-2 5 1 25.23 27.30 0.36 o
-1 5 1 112.53 112.01 0.54 o
0 5 1 70.69 65.51 0.56 o
1 5 1 116.36 114.34 0.54 o
2 5 1 9.25 7.70 0.57 o
3 5 1 2.19 2.08 1.47 <
4 5 1 10.45 12.08 0.33 o
-3 6 1 2.14 4.10 1.39 <
-2 6 1 41.96 46.04 0.41 o
-1 6 1 3.24 3.69 1.74 <
0 6 1 35.26 37.27 0.48 o
1 6 1 13.20 13.95 0.32 o
2 6 1 30.73 35.04 0.41 o
-6 0 2 42.00 32.24 0.58 o
-4 0 2 84.67 79.68 0.45 o
-2 0 2 241.32 241.50 0.28 o
0 0 2 350.81 369.21 0.23 o
2 0 2 181.38 178.48 0.35 o
6 0 2 57.91 57.95 0.45 o
-7 1 2 6.17 2.94 0.55 o
-6 1 2 35.96 38.80 0.48 o
-4 1 2 61.16 65.98 0.48 o
-3 1 2 118.85 108.78 0.38 o
-2 1 2 97.17 92.78 0.31 o
-1 1 2 2.35 6.34 1.00 <
0 1 2 462.83 471.11 0.89 o
1 1 2 51.27 31.37 0.32 o
2 1 2 19.36 17.67 0.32 o
3 1 2 23.83 18.42 0.38 o
5 1 2 72.93 74.22 0.54 o
6 1 2 32.34 30.58 0.48 o
-7 2 2 9.51 11.91 0.34 o
-6 2 2 2.03 3.90 1.40 <
-5 2 2 64.52 72.21 0.57 o
-3 2 2 116.35 116.24 0.43 o
-2 2 2 22.55 20.42 0.35 o
-1 2 2 229.42 228.64 0.33 o
0 2 2 178.42 176.59 0.33 o
1 2 2 469.24 461.32 0.36 o
2 2 2 109.33 106.29 0.42 o
4 2 2 33.34 36.08 0.53 o
5 2 2 77.13 80.49 0.52 o
6 2 2 27.97 25.68 0.43 o
-6 3 2 28.71 27.44 0.42 o
-5 3 2 27.32 28.87 0.37 o
-2 3 2 33.81 34.90 0.45 o
-1 3 2 140.50 134.96 0.42 o
0 3 2 317.86 311.14 0.42 o
1 3 2 57.28 53.19 0.48 o
4 3 2 120.11 120.33 0.54 o
5 3 2 76.57 72.78 0.46 o
-6 4 2 3.02 4.47 1.62 <
-5 4 2 53.37 53.99 0.48 o
-4 4 2 13.73 12.19 0.41 o
-3 4 2 48.33 55.63 0.59 o
2 4 2 114.00 103.23 0.54 o
3 4 2 26.42 28.49 0.42 o
4 4 2 32.45 29.34 0.43 o
5 4 2 5.74 5.19 0.47 o
-5 5 2 17.21 22.27 0.27 o
-4 5 2 34.11 37.64 0.47 o
-3 5 2 2.28 6.01 1.54 <
-2 5 2 45.73 41.09 0.57 o
-1 5 2 2.39 2.72 1.64 <
0 5 2 8.03 2.74 0.72 o
1 5 2 32.88 30.60 0.51 o
2 5 2 25.23 27.75 0.40 o
3 5 2 27.06 26.28 0.41 o
4 5 2 48.32 46.26 0.45 o
-3 6 2 11.14 11.57 0.27 o
-2 6 2 3.09 0.25 1.71 <
-1 6 2 21.57 25.10 0.30 o
0 6 2 36.72 43.44 0.45 o
1 6 2 26.87 29.47 0.45 o
2 6 2 40.07 43.89 0.47 o
-7 0 3 23.56 23.79 0.33 o
-3 0 3 4.89 6.29 0.62 o
-1 0 3 483.70 483.42 0.96 o
1 0 3 141.46 148.27 0.33 o
5 0 3 104.02 109.55 0.51 o
-7 1 3 20.23 21.57 0.28 o
-6 1 3 44.35 38.60 0.57 o
-3 1 3 10.52 8.32 0.34 o
-2 1 3 173.57 177.80 0.33 o
-1 1 3 16.39 15.08 0.27 o
0 1 3 262.38 258.63 0.31 o
1 1 3 121.32 122.10 0.35 o
2 1 3 16.04 20.37 0.29 o
4 1 3 109.97 112.18 0.55 o
5 1 3 14.60 13.80 0.35 o
6 1 3 9.37 11.25 0.34 o
-7 2 3 14.49 12.79 0.26 o
-6 2 3 66.88 70.12 0.52 o
-5 2 3 7.25 0.04 0.72 o
-3 2 3 16.55 25.89 0.31 o
-2 2 3 44.48 55.06 0.43 o
-1 2 3 75.92 73.21 0.38 o
0 2 3 244.50 228.29 0.37 o
1 2 3 93.11 92.20 0.41 o
2 2 3 8.61 13.26 0.56 o
4 2 3 94.66 91.96 0.55 o
5 2 3 3.81 4.07 1.20 <
-6 3 3 11.59 14.21 0.37 o
-5 3 3 75.31 79.06 0.54 o
-4 3 3 49.03 46.24 0.57 o
-1 3 3 129.82 132.42 0.45 o
0 3 3 51.51 47.71 0.50 o
3 3 3 61.74 58.67 0.56 o
4 3 3 24.33 22.90 0.35 o
5 3 3 5.85 3.10 0.55 o
-6 4 3 18.08 17.00 0.26 o
-5 4 3 46.32 44.82 0.49 o
-4 4 3 90.56 92.37 0.53 o
-3 4 3 15.11 14.37 0.41 o
1 4 3 78.80 67.13 0.56 o
2 4 3 7.34 7.74 0.72 o
3 4 3 23.35 25.46 0.32 o
4 4 3 23.95 21.22 0.35 o
-5 5 3 1.98 1.18 1.29 <
-4 5 3 31.04 31.74 0.38 o
-3 5 3 57.61 58.51 0.50 o
-2 5 3 11.61 9.02 0.46 o
-1 5 3 17.92 19.04 0.35 o
0 5 3 101.34 100.18 0.52 o
1 5 3 2.58 0.31 1.67 <
2 5 3 16.63 19.82 0.32 o
3 5 3 44.37 38.80 0.56 o
-2 6 3 30.95 35.59 0.39 o
-1 6 3 41.53 47.36 0.58 o
0 6 3 14.15 14.70 0.28 o
1 6 3 19.06 22.03 0.30 o
-6 0 4 82.36 82.96 0.54 o
-2 0 4 449.14 446.40 0.36 o
0 0 4 242.33 229.35 0.35 o
2 0 4 90.90 92.94 0.47 o
4 0 4 79.29 80.07 0.54 o
-7 1 4 21.93 20.47 0.36 o
-6 1 4 50.45 53.57 0.56 o
-3 1 4 32.86 38.10 0.41 o
-2 1 4 2.07 2.36 1.39 <
-1 1 4 335.30 334.46 0.36 o
0 1 4 150.08 150.70 0.37 o
1 1 4 69.93 66.67 0.43 o
4 1 4 2.69 8.99 1.75 <
5 1 4 29.29 29.98 0.41 o
-7 2 4 20.57 22.19 0.31 o
-6 2 4 1.61 0.49 1.16 <
-5 2 4 18.76 23.39 0.36 o
-2 2 4 62.73 70.12 0.45 o
-1 2 4 133.27 134.93 0.41 o
0 2 4 155.73 156.79 0.42 o
1 2 4 11.21 15.49 0.43 o
3 2 4 30.67 36.86 0.48 o
4 2 4 35.04 33.18 0.48 o
5 2 4 20.97 20.79 0.35 o
-6 3 4 6.27 8.81 0.58 o
-5 3 4 79.48 80.66 0.53 o
-4 3 4 22.18 22.70 0.34 o
2 3 4 14.34 15.37 0.44 o
3 3 4 2.98 3.86 1.44 <
4 3 4 37.65 37.27 0.50 o
5 3 4 15.60 17.02 0.24 o
-6 4 4 22.27 23.18 0.34 o
-5 4 4 8.35 10.13 0.48 o
-4 4 4 76.88 76.87 0.53 o
-3 4 4 74.66 72.80 0.56 o
-2 4 4 91.25 95.87 0.55 o
-1 4 4 15.28 19.58 0.43 o
0 4 4 83.57 76.95 0.55 o
1 4 4 15.51 10.90 0.40 o
2 4 4 32.76 38.57 0.50 o
3 4 4 32.09 28.29 0.43 o
4 4 4 39.30 38.55 0.50 o
-4 5 4 50.47 50.00 0.40 o
-3 5 4 29.66 30.53 0.43 o
-2 5 4 41.34 40.99 0.54 o
-1 5 4 92.48 93.55 0.50 o
0 5 4 30.38 35.26 0.40 o
1 5 4 37.92 32.98 0.51 o
2 5 4 18.52 15.25 0.30 o
3 5 4 56.72 57.88 0.41 o
-2 6 4 9.22 10.03 0.30 o
-1 6 4 8.13 8.66 0.34 o
0 6 4 52.51 62.20 0.45 o
-7 0 5 38.05 34.70 0.44 o
-5 0 5 194.62 200.49 0.54 o
-3 0 5 55.71 52.28 0.48 o
-1 0 5 298.07 303.33 0.40 o
1 0 5 111.33 122.43 0.47 o
3 0 5 2.98 8.36 1.44 <
5 0 5 11.79 11.16 0.30 o
-7 1 5 31.04 29.70 0.42 o
-6 1 5 39.53 42.15 0.56 o
-5 1 5 56.93 59.01 0.57 o
-2 1 5 174.14 169.72 0.43 o
-1 1 5 294.64 304.50 0.42 o
0 1 5 51.18 40.83 0.47 o
3 1 5 82.88 87.74 0.55 o
4 1 5 9.12 9.92 0.47 o
5 1 5 1.74 1.20 1.25 <
-7 2 5 5.93 3.78 0.45 o
-6 2 5 19.85 20.09 0.28 o
-5 2 5 2.58 3.36 1.74 <
2 2 5 103.73 110.26 0.54 o
3 2 5 18.65 15.60 0.34 o
4 2 5 55.81 57.51 0.47 o
-6 3 5 40.59 38.94 0.43 o
-5 3 5 35.91 34.67 0.47 o
-4 3 5 32.20 34.26 0.44 o
-3 3 5 22.21 22.64 0.34 o
1 3 5 57.02 45.94 0.57 o
2 3 5 55.03 55.11 0.56 o
3 3 5 82.27 83.70 0.49 o
4 3 5 20.48 20.71 0.29 o
-5 4 5 72.43 72.14 0.42 o
-4 4 5 25.83 23.36 0.51 o
-3 4 5 35.31 33.96 0.48 o
-2 4 5 36.74 38.07 0.50 o
-1 4 5 90.68 91.99 0.55 o
0 4 5 29.17 22.07 0.41 o
1 4 5 55.19 59.15 0.54 o
2 4 5 2.70 0.30 1.62 <
3 4 5 20.26 17.35 0.30 o
-4 5 5 37.45 39.51 0.53 o
-3 5 5 62.16 60.83 0.42 o
-2 5 5 24.33 23.61 0.35 o
-1 5 5 33.71 35.38 0.50 o
0 5 5 45.90 45.45 0.48 o
1 5 5 2.42 5.56 1.17 <
2 5 5 24.07 26.40 0.37 o
-6 0 6 25.37 28.69 0.34 o
2 0 6 3.14 4.36 1.88 <
4 0 6 84.20 85.82 0.42 o
-7 1 6 28.85 26.77 0.39 o
-6 1 6 7.64 6.60 0.56 o
-5 1 6 51.34 51.02 0.57 o
2 1 6 108.61 113.01 0.54 o
3 1 6 64.57 64.76 0.53 o
4 1 6 11.49 11.98 0.34 o
-6 2 6 27.51 25.97 0.42 o
-5 2 6 91.93 92.80 0.53 o
-4 2 6 20.92 18.18 0.33 o
1 2 6 16.42 25.62 0.40 o
2 2 6 23.83 25.42 0.41 o
3 2 6 106.35 109.49 0.47 o
4 2 6 2.03 2.53 1.37 <
-6 3 6 24.48 25.91 0.43 o
-5 3 6 57.04 57.43 0.49 o
-4 3 6 80.86 82.00 0.54 o
-3 3 6 93.91 87.63 0.55 o
-2 3 6 84.01 82.91 0.55 o
-1 3 6 21.04 24.74 0.35 o
0 3 6 128.25 124.56 0.54 o
1 3 6 110.75 108.42 0.53 o
2 3 6 59.46 67.36 0.51 o
3 3 6 33.30 35.14 0.44 o
-5 4 6 25.49 28.05 0.42 o
-4 4 6 12.33 15.09 0.35 o
-3 4 6 16.18 14.72 0.34 o
-2 4 6 67.73 68.22 0.52 o
-1 4 6 6.93 9.53 0.71 o
0 4 6 67.47 66.78 0.51 o
1 4 6 39.99 33.21 0.50 o
2 4 6 20.93 18.13 0.28 o
-3 5 6 11.62 10.47 0.30 o
-2 5 6 21.29 17.21 0.30 o
-1 5 6 7.38 6.13 0.46 o
0 5 6 21.67 24.44 0.32 o
1 5 6 7.54 9.35 0.35 o
-7 0 7 31.80 30.85 0.34 o
-5 0 7 7.42 8.93 0.67 o
1 0 7 92.51 88.12 0.55 o
3 0 7 124.39 128.79 0.43 o
-6 1 7 26.27 24.14 0.43 o
-5 1 7 49.76 52.94 0.55 o
-4 1 7 20.64 26.90 0.33 o
-3 1 7 41.01 42.97 0.61 o
0 1 7 140.57 143.25 0.54 o
1 1 7 55.25 62.12 0.57 o
2 1 7 47.65 52.58 0.54 o
3 1 7 33.74 33.49 0.47 o
-6 2 7 2.01 0.94 1.31 <
-5 2 7 37.67 38.25 0.53 o
-4 2 7 107.74 108.21 0.54 o
-3 2 7 39.35 32.19 0.50 o
-2 2 7 99.44 97.95 0.55 o
-1 2 7 52.93 54.88 0.58 o
0 2 7 71.72 72.08 0.55 o
1 2 7 21.36 21.94 0.32 o
2 2 7 97.24 99.70 0.48 o
3 2 7 3.17 6.52 1.75 <
-5 3 7 44.39 45.74 0.44 o
-4 3 7 8.33 3.24 0.52 o
-3 3 7 25.78 27.04 0.37 o
-2 3 7 58.17 59.07 0.56 o
-1 3 7 72.03 75.29 0.55 o
0 3 7 89.95 90.55 0.52 o
1 3 7 12.80 13.79 0.40 o
2 3 7 11.34 10.91 0.34 o
-4 4 7 9.46 10.81 0.38 o
-3 4 7 32.71 29.81 0.47 o
-2 4 7 23.30 18.16 0.36 o
-1 4 7 52.27 50.98 0.48 o
0 4 7 8.60 9.09 0.44 o
1 4 7 41.42 41.75 0.56 o
-6 0 8 35.96 33.96 0.43 o
-4 0 8 46.25 51.48 0.57 o
-2 0 8 58.49 51.73 0.57 o
0 0 8 133.46 135.19 0.53 o
2 0 8 69.13 77.09 0.44 o
-6 1 8 21.19 20.53 0.29 o
-5 1 8 44.06 45.64 0.50 o
-4 1 8 38.06 38.15 0.57 o
-3 1 8 10.91 16.81 0.51 o
-2 1 8 12.11 12.58 0.48 o
-1 1 8 111.01 109.94 0.54 o
0 1 8 12.51 13.53 0.43 o
1 1 8 18.14 15.48 0.31 o
2 1 8 34.96 32.65 0.46 o
-6 2 8 19.70 19.79 0.27 o
-5 2 8 7.21 9.73 0.52 o
-4 2 8 28.29 30.58 0.40 o
-3 2 8 32.83 32.31 0.47 o
-2 2 8 39.74 38.80 0.59 o
-1 2 8 19.87 25.09 0.34 o
0 2 8 12.20 10.86 0.40 o
1 2 8 56.38 55.34 0.47 o
2 2 8 4.82 5.80 0.60 o
-5 3 8 14.95 14.63 0.23 o
-4 3 8 19.52 19.14 0.29 o
-3 3 8 16.51 14.96 0.31 o
-2 3 8 17.47 16.29 0.32 o
-1 3 8 32.32 30.79 0.44 o
0 3 8 26.05 20.03 0.37 o
1 3 8 12.80 13.30 0.30 o
-3 4 8 16.69 15.18 0.26 o
-2 4 8 26.35 25.05 0.43 o
-1 4 8 42.22 39.08 0.52 o
0 4 8 46.53 48.12 0.44 o
-5 0 9 21.51 23.24 0.31 o
-3 0 9 15.42 15.94 0.34 o
-1 0 9 45.43 45.08 0.53 o
1 0 9 7.46 7.90 0.45 o
-5 1 9 24.73 23.16 0.38 o
-4 1 9 28.37 29.45 0.42 o
-3 1 9 30.35 29.32 0.45 o
-2 1 9 14.00 11.32 0.37 o
-1 1 9 26.43 24.13 0.42 o
0 1 9 24.56 27.51 0.39 o
1 1 9 20.30 19.77 0.31 o
-5 2 9 23.67 23.34 0.31 o
-4 2 9 1.78 1.60 1.22 <
-3 2 9 12.74 13.19 0.34 o
-2 2 9 46.67 46.39 0.48 o
-1 2 9 11.06 10.36 0.38 o
0 2 9 43.42 41.63 0.43 o
1 2 9 2.56 2.32 1.42 <
-4 3 9 16.58 14.33 0.23 o
-3 3 9 17.53 17.86 0.30 o
-2 3 9 7.95 6.49 0.42 o
-1 3 9 58.16 55.58 0.51 o
0 3 9 8.01 10.19 0.33 o
-4 0 10 6.49 6.26 0.47 o
-2 0 10 36.34 36.23 0.44 o
0 0 10 21.33 18.37 0.32 o
-4 1 10 2.43 3.48 1.46 <
-3 1 10 17.78 16.17 0.26 o
-2 1 10 37.20 38.11 0.41 o
-1 1 10 26.03 25.71 0.34 o
0 1 10 8.32 9.00 0.31 o
-3 2 10 30.66 30.51 0.34 o
-2 2 10 8.09 9.28 0.34 o
-1 2 10 43.12 42.57 0.42 o