#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/16/1501686.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_1501686
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             2010-05-18T14:08
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-05-18T14:08  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.8491(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.20987(14)
_cell_length_b                   5.99729(8)
_cell_length_c                   4.54601(7)
_cell_volume                     223.327(6)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  0.77479
_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
2010-05-18T14:08|35_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           2010-05-18T14:08:45
_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:    497.947     2:   -455.277     3:    240.729     4:   -107.696    
      5:    70.1962     6:   -70.6877     7:    87.7358     8:   -63.5461    
      9:    21.3617    10:    10.1336    11:   -9.60440    12:   -1.85641    
     13:    17.5064    14:   -23.6034    15:    19.6382    16:   -8.93857    
     17:    7.65216    18:   -9.02450    19:    12.9930    20:   -11.8749    
     21:    12.4174    22:   -6.36286    23:    6.91404    24:   -1.18096    
     25:   0.789812    26:    1.78236    27:    2.18917    28:  -0.302305    
     29:   -1.98947    30:    3.58766    
;
_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        0.0458
_pd_proc_ls_prof_wR_expected     0.0424
_pd_proc_ls_prof_wR_factor       0.0600
_pd_proc_number_of_points        3728
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.42
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_restraints     27
_refine_ls_R_Fsqd_factor         0.06612
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.090
_reflns_d_resolution_low         8.191
_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             407
_cod_data_source_file            jp2010138_si_002.cif
_cod_data_source_block           35_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               1501686
#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 0.15541(20) 0.75 0.3847(4) 1.0 Uiso 0.0246(4) 2
N N 0.12487(33) 0.25 0.1420(6) 1.0 Uiso 0.0333(12) 2
C C1 0.26734(32) 0.25 -0.0362(6) 1.0 Uiso 0.0333(12) 2
C C2 0.4233(4) 0.25 0.1686(7) 1.0 Uiso 0.0333(12) 2
H H1 0.0240(5) 0.25 0.0144(13) 1.0 Uiso 0.0500(18) 2
H H2 0.5182(5) 0.25 0.0486(12) 1.0 Uiso 0.0500(18) 2
H H3 0.1276(9) 0.1164(5) 0.2668(9) 1.0 Uiso 0.0500(18) 4
H H4 0.2668(9) 0.1158(5) -0.1593(9) 1.0 Uiso 0.0500(18) 4
H H5 0.4252(9) 0.1155(5) 0.2914(9) 1.0 Uiso 0.0500(18) 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 76.15(14) 2_555 1_565 n
H1 Cl H3 76.15(14) 2_555 -2_565 n
H3 Cl H3 151.00(24) 1_565 -2_565 n
C1 N H1 110.3(4) 1_555 1_555 n
C1 N H3 109.3(4) 1_555 1_555 n
C1 N H3 109.3(4) 1_555 -2_565 n
H1 N H3 109.2(5) 1_555 1_555 n
H1 N H3 109.2(5) 1_555 -2_565 n
H3 N H3 109.5(5) 1_555 -2_565 n
N C1 C2 109.24(24) 1_555 1_555 n
N C1 H4 110.0(4) 1_555 1_555 n
N C1 H4 110.0(4) 1_555 -2_565 n
C2 C1 H4 108.6(4) 1_555 1_555 n
C2 C1 H4 108.6(4) 1_555 -2_565 n
H4 C1 H4 110.4(5) 1_555 -2_565 n
C1 C2 H2 109.0(4) 1_555 1_555 n
C1 C2 H5 109.1(4) 1_555 1_555 n
C1 C2 H5 109.1(4) 1_555 -2_565 n
H2 C2 H5 109.5(5) 1_555 1_555 n
H2 C2 H5 109.5(5) 1_555 -2_565 n
H5 C2 H5 110.7(5) 1_555 -2_565 n
Cl H1 N 163.0(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 2.258(6) 2_555 n
Cl H3 2.2698(30) 1_565 n
Cl H3 2.2698(30) -2_555 n
N C1 1.467(4) 1_555 n
N H1 0.979(6) 1_555 n
N H3 0.981(4) 1_555 n
N H3 0.981(4) -2_555 n
N H4 2.024(6) 1_555 n
N H4 2.024(6) -2_555 n
C1 N 1.467(4) 1_555 n
C1 C2 1.532(4) 1_555 n
C1 H1 2.027(5) 1_555 n
C1 H2 2.070(5) 1_555 n
C1 H3 2.017(6) 1_555 n
C1 H3 2.017(6) -2_555 n
C1 H4 0.980(4) 1_555 n
C1 H4 0.980(4) -2_555 n
C1 H5 2.071(6) 1_555 n
C1 H5 2.071(6) -2_555 n
C2 C1 1.532(4) 1_555 n
C2 H2 0.981(6) 1_555 n
C2 H4 2.065(6) 1_555 n
C2 H4 2.065(6) -2_555 n
C2 H5 0.981(4) 1_555 n
C2 H5 0.981(4) -2_555 n
H1 Cl 2.258(6) 2_545 n
H1 N 0.979(6) 1_555 n
H1 C1 2.027(5) 1_555 n
H1 H3 1.597(7) 1_555 n
H1 H3 1.597(7) -2_555 n
H2 C1 2.070(5) 1_555 n
H2 C2 0.981(6) 1_555 n
H2 H5 1.602(7) 1_555 n
H2 H5 1.602(7) -2_555 n
H3 Cl 2.2698(30) 1_545 n
H3 N 0.981(4) 1_555 n
H3 C1 2.017(6) 1_555 n
H3 H1 1.597(7) 1_555 n
H3 H3 1.602(6) -2_555 n
H4 N 2.024(6) 1_555 n
H4 C1 0.980(4) 1_555 n
H4 C2 2.065(6) 1_555 n
H4 H4 1.609(6) -2_555 n
H5 C1 2.071(6) 1_555 n
H5 C2 0.981(4) 1_555 n
H5 H2 1.602(7) 1_555 n
H5 H5 1.613(6) -2_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
1720.0 0.000581 1731.32324 1731.31897
1744.0 0.000573 1707.58789 1707.58398
1748.0 0.000572 1684.68066 1684.67737
1684.0 0.000594 1662.58997 1662.58716
1559.0 0.000641 1641.29724 1641.29517
1648.0 0.000607 1620.78674 1620.78467
1632.0 0.000613 1601.04065 1601.03931
1541.0 0.000649 1582.04333 1582.04224
1533.0 0.000652 1563.77844 1563.77783
1517.0 0.000659 1546.22754 1546.22705
1501.0 0.000666 1529.37183 1529.37122
1516.0 0.000660 1513.19580 1513.19568
1533.0 0.000652 1497.68091 1497.68115
1412.0 0.000708 1482.80981 1482.81018
1451.0 0.000689 1468.56323 1468.56348
1485.0 0.000673 1454.92542 1454.92566
1443.0 0.000693 1441.87817 1441.87866
1469.0 0.000681 1429.40137 1429.40222
1374.0 0.000728 1417.48108 1417.48193
1427.0 0.000701 1406.09851 1406.09949
1387.0 0.000721 1395.23560 1395.23633
1377.0 0.000726 1384.87500 1384.87683
1409.0 0.000710 1375.00122 1375.00244
1376.0 0.000727 1365.59668 1365.59778
1343.0 0.000745 1356.64453 1356.64575
1445.0 0.000692 1348.12732 1348.12903
1329.0 0.000752 1340.03088 1340.03247
1396.0 0.000716 1332.33789 1332.33948
1362.0 0.000734 1325.03296 1325.03442
1307.0 0.000765 1318.10095 1318.10266
1318.0 0.000759 1311.52649 1311.52795
1267.0 0.000789 1305.29407 1305.29590
1300.0 0.000769 1299.38940 1299.39148
1308.0 0.000765 1293.79919 1293.80078
1306.0 0.000766 1288.50854 1288.51013
1253.0 0.000798 1283.50305 1283.50439
1285.0 0.000778 1278.76953 1278.77124
1238.0 0.000808 1274.29578 1274.29724
1329.0 0.000752 1270.06848 1270.06982
1238.0 0.000808 1266.07458 1266.07617
1291.0 0.000775 1262.30212 1262.30347
1225.0 0.000816 1258.73950 1258.74109
1234.0 0.000810 1255.37537 1255.37646
1240.0 0.000806 1252.19763 1252.19934
1235.0 0.000810 1249.19604 1249.19763
1256.0 0.000796 1246.35974 1246.36121
1260.0 0.000794 1243.67847 1243.67944
1334.0 0.000750 1241.14197 1241.14331
1212.0 0.000825 1238.74121 1238.74255
1248.0 0.000801 1236.46655 1236.46777
1250.0 0.000800 1234.30750 1234.30933
1300.0 0.000769 1232.25781 1232.25879
1209.0 0.000827 1230.30688 1230.30811
1221.0 0.000819 1228.44849 1228.44971
1240.0 0.000806 1226.67273 1226.67395
1238.0 0.000808 1224.97351 1224.97473
1192.0 0.000839 1223.34277 1223.34399
1148.0 0.000871 1221.77368 1221.77515
1265.0 0.000791 1220.25977 1220.26062
1234.0 0.000810 1218.79468 1218.79553
1204.0 0.000831 1217.37122 1217.37219
1208.0 0.000828 1215.98425 1215.98535
1227.0 0.000815 1214.62793 1214.62915
1223.0 0.000818 1213.29749 1213.29858
1190.0 0.000840 1211.98694 1211.98767
1176.0 0.000850 1210.69128 1210.69226
1186.0 0.000843 1209.40637 1209.40759
1179.0 0.000848 1208.12817 1208.12891
1164.0 0.000859 1206.85107 1206.85168
1210.0 0.000826 1205.57214 1205.57312
1172.0 0.000853 1204.28723 1204.28833
1207.0 0.000829 1202.99341 1202.99390
1132.0 0.000883 1201.68604 1201.68713
1170.0 0.000855 1200.36353 1200.36475
1216.0 0.000822 1199.02197 1199.02246
1170.0 0.000855 1197.65857 1197.65955
1153.0 0.000867 1196.27087 1196.27197
1205.0 0.000830 1194.85681 1194.85803
1257.0 0.000796 1193.41357 1193.41479
1182.0 0.000846 1191.94031 1191.94153
1217.0 0.000822 1190.43384 1190.43518
1227.0 0.000815 1188.89307 1188.89417
1191.0 0.000840 1187.31604 1187.31726
1205.0 0.000830 1185.70166 1185.70276
1141.0 0.000876 1184.04883 1184.04993
1167.0 0.000857 1182.35596 1182.35718
1206.0 0.000829 1180.62244 1180.62366
1140.0 0.000877 1178.84717 1178.84802
1172.0 0.000853 1177.02954 1177.03040
1165.0 0.000858 1175.16882 1175.16956
1162.0 0.000861 1173.26453 1173.26538
1197.0 0.000835 1171.31580 1171.31689
1122.0 0.000891 1169.32336 1169.32471
1181.0 0.000847 1167.28638 1167.28784
1166.0 0.000858 1165.20496 1165.20642
1137.0 0.000880 1163.07874 1165.23535
1150.0 0.000870 1160.90845 1164.01538
1111.0 0.000900 1158.69397 1162.01392
1106.0 0.000904 1156.43469 1159.99170
1152.0 0.000868 1154.13281 1157.95264
1082.0 0.000924 1151.78662 1155.90063
1109.0 0.000902 1149.39844 1153.84082
1106.0 0.000904 1146.96777 1151.78137
1158.0 0.000864 1144.49524 1149.72815
1153.0 0.000867 1141.98181 1147.69312
1160.0 0.000862 1139.42810 1145.68713
1171.0 0.000854 1136.83533 1143.72534
1183.0 0.000845 1134.20300 1141.82800
1245.0 0.000803 1131.53333 1140.01904
1172.0 0.000853 1128.82642 1138.33228
1211.0 0.000826 1126.08398 1136.81165
1175.0 0.000851 1123.30603 1135.52380
1185.0 0.000844 1120.49414 1134.59790
1133.0 0.000883 1117.64929 1134.38745
1247.0 0.000802 1114.77307 1135.98621
1289.0 0.000776 1111.86487 1142.37952
1206.0 0.000829 1108.92798 1160.02759
1326.0 0.000754 1105.96167 1199.54980
1362.0 0.000734 1102.96826 1273.81970
1462.0 0.000684 1099.94836 1393.99316
1565.0 0.000639 1096.90332 1567.62268
1753.0 0.000570 1093.83484 1802.46265
1935.0 0.000517 1090.74329 2115.69922
2539.0 0.000394 1087.62964 2546.06152
3171.0 0.0003154 1084.49609 3159.08252
3981.0 0.0002512 1081.34326 4012.23486
4718.0 0.0002120 1078.17297 5042.07617
5367.0 0.0001863 1074.98511 5936.78125
6070.0 0.0001647 1071.78259 6203.73438
6193.0 0.0001615 1068.56519 5550.42725
5302.0 0.0001886 1065.33496 4243.08838
3288.0 0.0003041 1062.09290 2886.64673
2010.0 0.000498 1058.83984 1918.09961
1388.0 0.000720 1055.57703 1402.86670
1162.0 0.000861 1052.30603 1188.76501
1184.0 0.000845 1049.02759 1113.74207
1074.0 0.000931 1045.74353 1086.91492
1036.0 0.000965 1042.45398 1073.79871
1064.0 0.000940 1039.16077 1064.65454
1043.0 0.000959 1035.86450 1057.14404
1048.0 0.000954 1032.56702 1050.61389
1020.0 0.000980 1029.26880 1044.76953
1041.0 0.000961 1025.97095 1039.42969
990.0 0.001010 1022.67426 1034.47021
1009.0 0.000991 1019.38049 1029.80444
997.0 0.001003 1016.09009 1025.36877
990.0 0.001010 1012.80389 1021.11682
1033.0 0.000968 1009.52313 1017.01379
939.0 0.001065 1006.24847 1013.03345
987.0 0.001013 1002.98126 1009.15564
1049.0 0.000953 999.72229 1005.36578
1007.0 0.000993 996.47205 1001.65021
1038.0 0.000963 993.23187 994.63953
1037.0 0.000964 990.00171 990.00287
932.0 0.001073 986.78357 986.78461
984.0 0.001016 983.57733 983.57861
1003.0 0.000997 980.38416 980.38531
980.0 0.001020 977.20447 977.20563
930.0 0.001075 974.03888 974.04010
900.0 0.001111 970.88873 970.88995
976.0 0.001025 967.75397 967.75519
937.0 0.001067 964.63574 964.63678
955.0 0.001047 961.53412 961.53522
942.0 0.001062 958.45001 958.45099
905.0 0.001105 955.38446 955.38531
883.0 0.001133 952.33691 952.33801
889.0 0.001125 949.30841 949.30988
930.0 0.001075 946.29999 946.30103
903.0 0.001107 943.31085 943.31183
933.0 0.001072 940.34290 940.34375
918.0 0.001089 937.39508 937.39630
917.0 0.001091 934.46924 934.47009
885.0 0.001130 931.56464 931.56543
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303.0 . . .
