#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/16/1501685.cif $
#------------------------------------------------------------------------------
#
# 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_1501685
loop_
_publ_author_name
'Migliorati, Valentina'
'Ballirano, Paolo'
'Gontrani, Lorenzo'
'Triolo, Alessandro'
'Caminiti, Ruggero'
_publ_section_title
;
 Thermal and structural properties of ethylammonium chloride and its
 mixture with water.
;
_journal_issue                   17
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              4887
_journal_page_last               4899
_journal_paper_doi               10.1021/jp2010138
_journal_volume                  115
_journal_year                    2011
_chemical_formula_sum            'C2 H8 Cl N'
_chemical_formula_weight         81.55
_chemical_name_systematic        ' ?'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_date             2010-05-18T14:02
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-05-18T14:02  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.8032(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.20390(14)
_cell_length_b                   5.99673(8)
_cell_length_c                   4.54350(7)
_cell_volume                     223.032(6)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  0.77480
_exptl_absorpt_correction_T_min  0.76997
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.10041    
Correction is not refined.
;
_pd_block_id
2010-05-18T14:02|30_OPT|paolo|Bruker_AXS_D8_Advance
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.022
_pd_meas_2theta_range_max        89.994
_pd_meas_2theta_range_min        8.0
_pd_meas_number_of_points        3728
_pd_phase_name                   ethyl
_pd_proc_2theta_range_inc        0.022
_pd_proc_2theta_range_max        89.994
_pd_proc_2theta_range_min        8.0
_pd_proc_info_datetime           2010-05-18T14:02:09
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 30 terms.
 Shifted Chebyshev function of 1st kind
      1:    497.409     2:   -458.385     3:    241.233     4:   -106.435    
      5:    67.3474     6:   -68.8283     7:    84.3673     8:   -62.5548    
      9:    18.8687    10:    10.5372    11:   -11.9335    12:   -1.30467    
     13:    15.2930    14:   -22.6766    15:    15.9735    16:   -6.92770    
     17:    1.49154    18:   -5.76305    19:    8.11129    20:   -10.8356    
     21:    9.30027    22:   -5.96659    23:    3.80328    24:  -0.432259    
     25:   -1.33772    26:    3.70805    27:  -0.105261    28:   0.100930    
     29:   -2.82010    30:    3.98199    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   1.0   0.0
;
_pd_proc_ls_prof_R_factor        0.0443
_pd_proc_ls_prof_wR_expected     0.0425
_pd_proc_ls_prof_wR_factor       0.0578
_pd_proc_number_of_points        3728
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.37
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_restraints     27
_refine_ls_R_Fsqd_factor         0.06161
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.093
_reflns_d_resolution_low         8.186
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              -4
_reflns_number_total             406
_cod_data_source_file            jp2010138_si_001.cif
_cod_data_source_block           30_OPT_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (47
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (23 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'p 21/m'
_cod_database_code               1501685
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z
-1 -x,-y,-z
-2 +x,-y+1/2,+z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Cl Cl 0.15523(19) 0.75 0.3842(4) 1.0 Uiso 0.0234(4) 2
N N 0.12512(32) 0.25 0.1415(6) 1.0 Uiso 0.0321(11) 2
C C1 0.26748(30) 0.25 -0.0367(6) 1.0 Uiso 0.0321(11) 2
C C2 0.42333(35) 0.25 0.1687(6) 1.0 Uiso 0.0321(11) 2
H H1 0.0245(5) 0.25 0.0120(13) 1.0 Uiso 0.0482(17) 2
H H2 0.5180(5) 0.25 0.0477(12) 1.0 Uiso 0.0482(17) 2
H H3 0.1268(9) 0.1163(4) 0.2660(9) 1.0 Uiso 0.0482(17) 4
H H4 0.2666(8) 0.1157(5) -0.1596(9) 1.0 Uiso 0.0482(17) 4
H H5 0.4254(9) 0.1156(4) 0.2917(9) 1.0 Uiso 0.0482(17) 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Cl 2.0 0.000 0.000 11.4604 0.01040 7.19640 1.16620 6.25560 18.5194 1.64550
47.7784 -9.5574 International_Tables_Vol_C
N 2.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
C 4.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
H 16.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540598 1.000 K\a~1~ 1
1.544390 0.380 K\a~2~ 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1 Cl H3 76.05(14) 2_555 1_565 n
H1 Cl H3 76.05(14) 2_555 -2_565 n
H3 Cl H3 150.84(23) 1_565 -2_565 n
C1 N H1 109.8(4) 1_555 1_555 n
C1 N H3 109.8(4) 1_555 1_555 n
C1 N H3 109.8(4) 1_555 -2_565 n
H1 N H3 108.9(4) 1_555 1_555 n
H1 N H3 108.9(4) 1_555 -2_565 n
H3 N H3 109.7(5) 1_555 -2_565 n
N C1 C2 109.09(23) 1_555 1_555 n
N C1 H4 109.8(4) 1_555 1_555 n
N C1 H4 109.8(4) 1_555 -2_565 n
C2 C1 H4 108.7(4) 1_555 1_555 n
C2 C1 H4 108.7(4) 1_555 -2_565 n
H4 C1 H4 110.6(5) 1_555 -2_565 n
C1 C2 H2 108.6(4) 1_555 1_555 n
C1 C2 H5 109.2(4) 1_555 1_555 n
C1 C2 H5 109.2(4) 1_555 -2_565 n
H2 C2 H5 109.6(5) 1_555 1_555 n
H2 C2 H5 109.6(5) 1_555 -2_565 n
H5 C2 H5 110.6(5) 1_555 -2_565 n
Cl H1 N 163.8(5) 2_545 1_555 n
Cl H3 N 157.7(4) 1_545 1_555 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl H1 2.250(5) 2_555 n
Cl H3 2.2696(29) 1_565 n
Cl H3 2.2696(29) -2_555 n
N C1 1.465(4) 1_555 n
N H1 0.982(5) 1_555 n
N H3 0.981(4) 1_555 n
N H3 0.981(4) -2_555 n
N H4 2.020(6) 1_555 n
N H4 2.020(6) -2_555 n
C1 N 1.465(4) 1_555 n
C1 C2 1.532(4) 1_555 n
C1 H1 2.020(5) 1_555 n
C1 H2 2.065(5) 1_555 n
C1 H3 2.019(6) 1_555 n
C1 H3 2.019(6) -2_555 n
C1 H4 0.980(4) 1_555 n
C1 H4 0.980(4) -2_555 n
C1 H5 2.073(6) 1_555 n
C1 H5 2.073(6) -2_555 n
C2 C1 1.532(4) 1_555 n
C2 H2 0.980(6) 1_555 n
C2 H4 2.067(5) 1_555 n
C2 H4 2.067(5) -2_555 n
C2 H5 0.980(4) 1_555 n
C2 H5 0.980(4) -2_555 n
H1 Cl 2.250(5) 2_545 n
H1 N 0.982(5) 1_555 n
H1 C1 2.020(5) 1_555 n
H1 H3 1.597(6) 1_555 n
H1 H3 1.597(6) -2_555 n
H2 C1 2.065(5) 1_555 n
H2 C2 0.980(6) 1_555 n
H2 H5 1.602(7) 1_555 n
H2 H5 1.602(7) -2_555 n
H3 Cl 2.2696(29) 1_545 n
H3 N 0.981(4) 1_555 n
H3 C1 2.019(6) 1_555 n
H3 H1 1.597(6) 1_555 n
H3 H3 1.604(5) -2_555 n
H4 N 2.020(6) 1_555 n
H4 C1 0.980(4) 1_555 n
H4 C2 2.067(5) 1_555 n
H4 H4 1.611(5) -2_555 n
H5 C1 2.073(6) 1_555 n
H5 C2 0.980(4) 1_555 n
H5 H2 1.602(7) 1_555 n
H5 H5 1.612(5) -2_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
1671.0 0.000598 1678.78308 1678.78284
1693.0 0.000591 1663.03162 1663.03186
1645.0 0.000608 1647.50073 1647.50122
1548.0 0.000646 1632.21106 1632.21082
1646.0 0.000608 1617.17700 1617.17737
1613.0 0.000620 1602.41357 1602.41382
1573.0 0.000636 1587.93359 1587.93384
1555.0 0.000643 1573.74744 1573.74768
1572.0 0.000636 1559.86682 1559.86694
1578.0 0.000634 1546.29846 1546.29895
1511.0 0.000662 1533.04846 1533.04895
1506.0 0.000664 1520.12427 1520.12476
1562.0 0.000640 1507.52893 1507.52966
1492.0 0.000670 1495.26697 1495.26721
1436.0 0.000696 1483.33972 1483.33984
1450.0 0.000690 1471.74841 1471.74878
1488.0 0.000672 1460.49500 1460.49487
1493.0 0.000670 1449.57617 1449.57654
1402.0 0.000713 1438.99365 1438.99390
1477.0 0.000677 1428.74512 1428.74463
1406.0 0.000711 1418.82605 1418.82568
1370.0 0.000730 1409.23450 1409.23462
1375.0 0.000727 1399.96716 1399.96741
1418.0 0.000705 1391.01929 1391.01880
1397.0 0.000716 1382.38586 1382.38660
1396.0 0.000716 1374.06128 1374.06116
1391.0 0.000719 1366.04126 1366.04150
1361.0 0.000735 1358.31921 1358.31897
1415.0 0.000707 1350.88794 1350.88831
1333.0 0.000750 1343.74268 1343.74255
1290.0 0.000775 1336.87610 1336.87598
1309.0 0.000764 1330.28003 1330.27979
1348.0 0.000742 1323.94763 1323.94714
1356.0 0.000737 1317.87231 1317.87244
1325.0 0.000755 1312.04651 1312.04626
1335.0 0.000749 1306.46130 1306.46155
1309.0 0.000764 1301.11108 1301.11072
1284.0 0.000779 1295.98596 1295.98621
1358.0 0.000736 1291.07959 1291.07971
1268.0 0.000789 1286.38367 1286.38367
1271.0 0.000787 1281.89014 1281.88965
1320.0 0.000758 1277.59119 1277.59094
1249.0 0.000801 1273.47900 1273.47900
1335.0 0.000749 1269.54614 1269.54614
1239.0 0.000807 1265.78479 1265.78406
1269.0 0.000788 1262.18652 1262.18616
1305.0 0.000766 1258.74438 1258.74426
1258.0 0.000795 1255.45093 1255.45020
1208.0 0.000828 1252.29846 1252.29858
1250.0 0.000800 1249.27979 1249.28003
1180.0 0.000847 1246.38794 1246.38794
1267.0 0.000789 1243.61572 1243.61572
1221.0 0.000819 1240.95618 1240.95618
1242.0 0.000805 1238.40247 1238.40247
1315.0 0.000760 1235.94775 1235.94775
1228.0 0.000814 1233.58594 1233.58594
1232.0 0.000812 1231.31091 1231.31042
1185.0 0.000844 1229.11511 1229.11523
1214.0 0.000824 1226.99377 1226.99377
1240.0 0.000806 1224.94116 1224.94092
1158.0 0.000864 1222.95044 1222.95032
1225.0 0.000816 1221.01709 1221.01733
1167.0 0.000857 1219.13611 1219.13574
1249.0 0.000801 1217.30042 1217.30029
1199.0 0.000834 1215.50684 1215.50671
1178.0 0.000849 1213.74939 1213.74976
1228.0 0.000814 1212.02429 1212.02417
1250.0 0.000800 1210.32690 1210.32654
1204.0 0.000831 1208.65173 1208.65161
1184.0 0.000845 1206.99585 1206.99585
1082.0 0.000924 1205.35535 1205.35486
1145.0 0.000873 1203.72522 1203.72546
1154.0 0.000867 1202.10315 1202.10303
1153.0 0.000867 1200.48474 1200.48499
1156.0 0.000865 1198.86719 1198.86719
1121.0 0.000892 1197.24744 1197.24707
1237.0 0.000808 1195.62146 1195.62122
1196.0 0.000836 1193.98755 1193.98779
1247.0 0.000802 1192.34216 1192.34265
1161.0 0.000861 1190.68408 1190.68420
1164.0 0.000859 1189.00928 1189.00952
1155.0 0.000866 1187.31653 1187.31665
1186.0 0.000843 1185.60339 1185.60352
1124.0 0.000890 1183.86780 1183.86816
1189.0 0.000841 1182.10876 1182.10876
1190.0 0.000840 1180.32361 1180.32373
1218.0 0.000821 1178.51135 1178.51147
1261.0 0.000793 1176.67053 1176.67041
1190.0 0.000840 1174.79932 1174.79919
1189.0 0.000841 1172.89685 1172.89709
1166.0 0.000858 1170.96265 1170.96240
1179.0 0.000848 1168.99475 1168.99512
1177.0 0.000850 1166.99329 1166.99316
1092.0 0.000916 1164.95703 1164.95715
1213.0 0.000824 1162.88562 1162.88574
1186.0 0.000843 1160.77808 1160.77783
1145.0 0.000873 1158.63428 1160.84351
1161.0 0.000861 1156.45422 1159.64050
1131.0 0.000884 1154.23706 1157.64722
1195.0 0.000837 1151.98291 1155.64209
1215.0 0.000823 1149.69189 1153.62817
1140.0 0.000877 1147.36450 1151.61035
1175.0 0.000851 1144.99963 1149.59424
1153.0 0.000867 1142.59790 1147.58704
1116.0 0.000896 1140.15979 1145.59619
1151.0 0.000869 1137.68567 1143.63354
1148.0 0.000871 1135.17590 1141.71204
1192.0 0.000839 1132.63086 1139.84863
1142.0 0.000876 1130.05103 1138.06543
1165.0 0.000858 1127.43689 1136.39136
1222.0 0.000818 1124.78918 1134.86450
1203.0 0.000831 1122.10828 1133.53955
1181.0 0.000847 1119.39502 1132.50818
1201.0 0.000833 1116.65039 1131.99182
1155.0 0.000866 1113.87488 1132.66516
1175.0 0.000851 1111.06885 1136.52319
1250.0 0.000800 1108.23474 1148.38379
1290.0 0.000775 1105.37219 1177.17590
1332.0 0.000751 1102.48230 1235.21252
1389.0 0.000720 1099.56592 1334.69897
1431.0 0.000699 1096.62463 1484.36646
1664.0 0.000601 1093.65845 1690.81824
1891.0 0.000529 1090.66931 1965.79346
2333.0 0.000429 1087.65820 2337.52417
2908.0 0.0003439 1084.62561 2861.34155
3717.0 0.0002690 1081.57263 3607.33203
4429.0 0.0002258 1078.50073 4580.03223
5233.0 0.0001911 1075.41077 5576.04980
5893.0 0.0001697 1072.30469 6143.91455
6230.0 0.0001605 1069.18225 5851.67969
5526.0 0.0001810 1066.04541 4737.14941
3743.0 0.0002672 1062.89551 3338.36548
2267.0 0.000441 1059.73242 2205.88306
1489.0 0.000672 1056.55884 1540.10950
1271.0 0.000787 1053.37500 1240.48340
1124.0 0.000890 1050.18237 1130.98120
1076.0 0.000929 1046.98108 1093.55396
1074.0 0.000931 1043.77393 1077.63916
1059.0 0.000944 1040.56067 1067.66260
1018.0 0.000982 1037.34241 1059.78796
1067.0 0.000937 1034.12170 1053.04919
1041.0 0.000961 1030.89819 1047.07874
1028.0 0.000973 1027.67297 1041.66504
1005.0 0.000995 1024.44788 1036.66772
963.0 0.001038 1021.22388 1031.98914
994.0 0.001006 1018.00110 1027.55737
1047.0 0.000955 1014.78125 1023.32166
990.0 0.001010 1011.56543 1019.24414
948.0 0.001055 1008.35400 1015.29572
977.0 0.001024 1005.14838 1011.45441
974.0 0.001027 1001.95007 1007.70398
948.0 0.001055 998.75909 1004.03046
996.0 0.001004 995.57642 997.00818
987.0 0.001013 992.40295 993.72040
957.0 0.001045 989.24005 989.24011
966.0 0.001035 986.08850 986.08838
950.0 0.001053 982.94867 982.94861
932.0 0.001073 979.82147 979.82147
958.0 0.001044 976.70764 976.70752
956.0 0.001046 973.60858 973.60828
993.0 0.001007 970.52368 970.52362
947.0 0.001056 967.45526 967.45532
917.0 0.001091 964.40320 964.40289
911.0 0.001098 961.36768 961.36761
933.0 0.001072 958.35040 958.35022
954.0 0.001048 955.35101 955.35101
969.0 0.001032 952.37109 952.37091
923.0 0.001083 949.41003 949.40991
902.0 0.001109 946.46924 946.46930
967.0 0.001034 943.54913 943.54901
928.0 0.001078 940.65009 940.65009
927.0 0.001079 937.77252 937.77252
911.0 0.001098 934.91693 934.91669
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302.0 . . .
