#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/16/1501690.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_1501690
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             2010-08-27T16:13
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-08-27T16:13  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.0251(13)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.23546(14)
_cell_length_b                   5.99997(8)
_cell_length_c                   4.55596(7)
_cell_volume                     224.566(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
2010-08-27T16:13|55_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           2010-08-27T16:13:30
_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:    485.063     2:   -430.431     3:    230.426     4:   -104.219    
      5:    70.4957     6:   -70.4380     7:    87.2826     8:   -62.9344    
      9:    21.7477    10:    9.23601    11:   -9.50965    12:   -2.01776    
     13:    17.3228    14:   -22.5303    15:    17.8667    16:   -7.88821    
     17:    5.18247    18:   -7.60568    19:    10.0011    20:   -10.5161    
     21:    9.85231    22:   -5.81427    23:    5.23003    24:   -1.65648    
     25:  -0.584785    26:    2.23297    27:   0.644367    28:  -0.953273    
     29:   -2.02163    30:    2.80819    
;
_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        0.0456
_pd_proc_ls_prof_wR_expected     0.0426
_pd_proc_ls_prof_wR_factor       0.0598
_pd_proc_number_of_points        3728
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.41
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_restraints     27
_refine_ls_R_Fsqd_factor         0.07022
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.093
_reflns_d_resolution_low         8.215
_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             408
_cod_data_source_file            jp2010138_si_006.cif
_cod_data_source_block           55_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               1501690
#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 0.15464(20) 0.75 0.3853(4) 1.0 Uiso 0.0320(4) 2
N N 0.12483(32) 0.25 0.1416(6) 1.0 Uiso 0.0351(11) 2
C C1 0.26691(31) 0.25 -0.0352(6) 1.0 Uiso 0.0351(11) 2
C C2 0.4228(4) 0.25 0.1696(7) 1.0 Uiso 0.0351(11) 2
H H1 0.0245(5) 0.25 0.0127(13) 1.0 Uiso 0.0527(17) 2
H H2 0.5174(5) 0.25 0.0508(12) 1.0 Uiso 0.0527(17) 2
H H3 0.1274(9) 0.1167(5) 0.2665(9) 1.0 Uiso 0.0527(17) 4
H H4 0.2654(8) 0.1161(5) -0.1584(9) 1.0 Uiso 0.0527(17) 4
H H5 0.4243(9) 0.1161(5) 0.2932(9) 1.0 Uiso 0.0527(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 76.14(14) 2_555 1_565 n
H1 Cl H3 76.14(14) 2_555 -2_565 n
H3 Cl H3 150.88(24) 1_565 -2_565 n
C1 N H1 110.0(4) 1_555 1_555 n
C1 N H3 109.5(4) 1_555 1_555 n
C1 N H3 109.5(4) 1_555 -2_565 n
H1 N H3 109.3(5) 1_555 1_555 n
H1 N H3 109.3(5) 1_555 -2_565 n
H3 N H3 109.3(5) 1_555 -2_565 n
N C1 C2 109.37(23) 1_555 1_555 n
N C1 H4 109.7(4) 1_555 1_555 n
N C1 H4 109.7(4) 1_555 -2_565 n
C2 C1 H4 109.0(4) 1_555 1_555 n
C2 C1 H4 109.0(4) 1_555 -2_565 n
H4 C1 H4 110.2(5) 1_555 -2_565 n
C1 C2 H2 109.2(4) 1_555 1_555 n
C1 C2 H5 109.0(4) 1_555 1_555 n
C1 C2 H5 109.0(4) 1_555 -2_565 n
H2 C2 H5 109.8(5) 1_555 1_555 n
H2 C2 H5 109.8(5) 1_555 -2_565 n
H5 C2 H5 110.0(5) 1_555 -2_565 n
Cl H1 N 163.4(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 2.256(6) 2_555 n
Cl H3 2.2732(30) 1_565 n
Cl H3 2.2732(30) -2_555 n
N C1 1.466(4) 1_555 n
N H1 0.979(5) 1_555 n
N H3 0.981(4) 1_555 n
N H3 0.981(4) -2_555 n
N H4 2.019(6) 1_555 n
N H4 2.019(6) -2_555 n
C1 N 1.466(4) 1_555 n
C1 C2 1.533(4) 1_555 n
C1 H1 2.023(5) 1_555 n
C1 H2 2.073(5) 1_555 n
C1 H3 2.018(6) 1_555 n
C1 H3 2.018(6) -2_555 n
C1 H4 0.980(4) 1_555 n
C1 H4 0.980(4) -2_555 n
C1 H5 2.072(6) 1_555 n
C1 H5 2.072(6) -2_555 n
C2 C1 1.533(4) 1_555 n
C2 H2 0.980(6) 1_555 n
C2 H4 2.070(6) 1_555 n
C2 H4 2.070(6) -2_555 n
C2 H5 0.981(4) 1_555 n
C2 H5 0.981(4) -2_555 n
H1 Cl 2.256(6) 2_545 n
H1 N 0.979(5) 1_555 n
H1 C1 2.023(5) 1_555 n
H1 H3 1.599(7) 1_555 n
H1 H3 1.599(7) -2_555 n
H2 C1 2.073(5) 1_555 n
H2 C2 0.980(6) 1_555 n
H2 H5 1.604(7) 1_555 n
H2 H5 1.604(7) -2_555 n
H3 Cl 2.2732(30) 1_545 n
H3 N 0.981(4) 1_555 n
H3 C1 2.018(6) 1_555 n
H3 H1 1.599(7) 1_555 n
H3 H3 1.600(6) -2_555 n
H4 N 2.019(6) 1_555 n
H4 C1 0.980(4) 1_555 n
H4 C2 2.070(6) 1_555 n
H4 H4 1.607(6) -2_555 n
H5 C1 2.072(6) 1_555 n
H5 C2 0.981(4) 1_555 n
H5 H2 1.604(7) 1_555 n
H5 H5 1.607(6) -2_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
1678.0 0.000596 1661.72595 1661.72900
1627.0 0.000615 1641.19312 1641.19543
1603.0 0.000624 1621.28955 1621.29199
1640.0 0.000610 1602.01074 1602.01257
1541.0 0.000649 1583.34509 1583.34717
1554.0 0.000644 1565.28442 1565.28589
1480.0 0.000676 1547.81824 1547.81946
1493.0 0.000670 1530.93713 1530.93811
1488.0 0.000672 1514.63098 1514.63184
1487.0 0.000672 1498.88879 1498.88953
1414.0 0.000707 1483.69763 1483.69800
1454.0 0.000688 1469.04834 1469.04895
1485.0 0.000673 1454.92749 1454.92810
1490.0 0.000671 1441.32520 1441.32544
1458.0 0.000686 1428.22668 1428.22668
1490.0 0.000671 1415.62146 1415.62195
1466.0 0.000682 1403.49780 1403.49817
1426.0 0.000701 1391.84167 1391.84131
1378.0 0.000726 1380.64172 1380.64124
1402.0 0.000713 1369.88586 1369.88525
1394.0 0.000717 1359.55945 1359.55896
1363.0 0.000734 1349.65198 1349.65125
1414.0 0.000707 1340.15015 1340.14954
1312.0 0.000762 1331.04199 1331.04138
1386.0 0.000722 1322.31458 1322.31409
1279.0 0.000782 1313.95581 1313.95520
1326.0 0.000754 1305.95361 1305.95300
1296.0 0.000772 1298.29529 1298.29492
1324.0 0.000755 1290.96960 1290.96899
1259.0 0.000794 1283.96460 1283.96411
1250.0 0.000800 1277.26843 1277.26758
1310.0 0.000763 1270.86865 1270.86792
1255.0 0.000797 1264.75500 1264.75415
1267.0 0.000789 1258.91638 1258.91541
1203.0 0.000831 1253.34058 1253.33972
1212.0 0.000825 1248.01721 1248.01611
1219.0 0.000820 1242.93628 1242.93542
1184.0 0.000845 1238.08630 1238.08545
1233.0 0.000811 1233.45764 1233.45667
1266.0 0.000790 1229.03967 1229.03894
1224.0 0.000817 1224.82300 1224.82214
1247.0 0.000802 1220.79736 1220.79688
1190.0 0.000840 1216.95447 1216.95398
1270.0 0.000787 1213.28479 1213.28357
1258.0 0.000795 1209.77832 1209.77795
1219.0 0.000820 1206.42725 1206.42627
1228.0 0.000814 1203.22278 1203.22168
1134.0 0.000882 1200.15637 1200.15552
1130.0 0.000885 1197.22070 1197.21985
1094.0 0.000914 1194.40686 1194.40637
1153.0 0.000867 1191.70825 1191.70740
1288.0 0.000776 1189.11670 1189.11584
1206.0 0.000829 1186.62512 1186.62439
1256.0 0.000796 1184.22717 1184.22644
1242.0 0.000805 1181.91565 1181.91504
1175.0 0.000851 1179.68433 1179.68372
1180.0 0.000847 1177.52673 1177.52576
1156.0 0.000865 1175.43713 1175.43628
1157.0 0.000864 1173.40869 1173.40857
1124.0 0.000890 1171.43689 1171.43616
1168.0 0.000856 1169.51575 1169.51550
1193.0 0.000838 1167.64075 1167.63989
1127.0 0.000887 1165.80627 1165.80542
1113.0 0.000898 1164.00745 1164.00684
1133.0 0.000883 1162.24011 1162.23938
1134.0 0.000882 1160.49963 1160.49866
1105.0 0.000905 1158.78137 1158.78088
1201.0 0.000833 1157.08179 1157.08179
1079.0 0.000927 1155.39746 1155.39709
1103.0 0.000907 1153.72424 1153.72400
1254.0 0.000797 1152.05884 1152.05847
1135.0 0.000881 1150.39771 1150.39746
1127.0 0.000887 1148.73779 1148.73718
1111.0 0.000900 1147.07654 1147.07581
1109.0 0.000902 1145.41016 1145.40991
1141.0 0.000876 1143.73730 1143.73669
1164.0 0.000859 1142.05469 1142.05383
1119.0 0.000894 1140.36011 1140.35962
1183.0 0.000845 1138.65149 1138.65100
1132.0 0.000883 1136.92688 1136.92651
1040.0 0.000962 1135.18408 1135.18372
1120.0 0.000893 1133.42200 1133.42114
1163.0 0.000860 1131.63831 1131.63757
1116.0 0.000896 1129.83179 1129.83093
1138.0 0.000879 1128.00085 1128.00037
1086.0 0.000921 1126.14453 1126.14441
1141.0 0.000876 1124.26172 1124.26135
1195.0 0.000837 1122.35095 1122.35071
1176.0 0.000850 1120.41187 1120.41162
1077.0 0.000929 1118.44360 1118.44348
1070.0 0.000935 1116.44543 1116.44495
1105.0 0.000905 1114.41614 1114.41565
1081.0 0.000925 1112.35583 1112.35522
1160.0 0.000862 1110.26367 1110.26367
1146.0 0.000873 1108.14038 1110.65674
1040.0 0.000962 1105.98376 1109.61292
1067.0 0.000937 1103.79565 1107.67798
1132.0 0.000883 1101.57495 1105.73865
1120.0 0.000893 1099.32141 1103.79883
1067.0 0.000937 1097.03577 1101.86292
1047.0 0.000955 1094.71814 1099.93811
1061.0 0.000943 1092.36780 1098.03210
1100.0 0.000909 1089.98621 1096.15417
1143.0 0.000875 1087.57227 1094.31555
1185.0 0.000844 1085.12756 1092.53223
1059.0 0.000944 1082.65186 1090.82141
1148.0 0.000871 1080.14575 1089.20837
1107.0 0.000903 1077.60999 1087.72351
1168.0 0.000856 1075.04468 1086.40906
1116.0 0.000896 1072.45105 1085.32336
1170.0 0.000855 1069.82861 1084.56323
1134.0 0.000882 1067.17932 1084.34338
1221.0 0.000819 1064.50305 1085.30811
1205.0 0.000830 1061.80090 1089.38318
1200.0 0.000833 1059.07397 1101.35095
1264.0 0.000791 1056.32153 1130.40649
1281.0 0.000781 1053.54602 1189.79480
1361.0 0.000735 1050.74780 1293.34692
1460.0 0.000685 1047.92725 1451.36646
1686.0 0.000593 1045.08594 1671.10291
1945.0 0.000514 1042.22388 1963.82153
2274.0 0.000440 1039.34314 2356.71289
2947.0 0.0003393 1036.44336 2905.61572
3739.0 0.0002675 1033.52612 3688.78711
4519.0 0.0002213 1030.59302 4734.81055
5399.0 0.0001852 1027.64368 5870.72705
6100.0 0.0001639 1024.67993 6637.16260
6671.0 0.0001499 1021.70221 6512.74902
6375.0 0.0001569 1018.71210 5412.76221
4606.0 0.0002171 1015.70990 3860.31616
2768.0 0.000361 1012.69690 2507.96216
1632.0 0.000613 1009.67432 1663.41724
1293.0 0.000773 1006.64240 1262.70496
1115.0 0.000897 1003.60254 1110.59961
1023.0 0.000978 1000.55566 1058.87341
979.0 0.001021 997.50293 1038.54688
1044.0 0.000958 994.44519 1026.91541
987.0 0.001013 991.38281 1018.15045
991.0 0.001009 988.31726 1010.82391
979.0 0.001021 985.24939 1004.44403
1004.0 0.000996 982.17993 998.74493
967.0 0.001034 979.11011 993.55255
943.0 0.001060 976.04004 988.74341
963.0 0.001038 972.97144 984.23285
932.0 0.001073 969.90472 979.95715
932.0 0.001073 966.84131 975.86975
999.0 0.001001 963.78113 971.93469
880.0 0.001136 960.72559 968.12598
970.0 0.001031 957.67529 964.42230
941.0 0.001063 954.63074 960.80762
913.0 0.001095 951.59344 957.26947
952.0 0.001050 948.56323 950.10498
900.0 0.001111 945.54163 945.54114
934.0 0.001071 942.52863 942.52820
921.0 0.001086 939.52557 939.52539
917.0 0.001091 936.53326 936.53271
949.0 0.001054 933.55164 933.55121
894.0 0.001119 930.58148 930.58124
923.0 0.001083 927.62396 927.62341
902.0 0.001109 924.67914 924.67859
916.0 0.001092 921.74774 921.74725
954.0 0.001048 918.83020 918.82996
893.0 0.001120 915.92749 915.92700
856.0 0.001168 913.03986 913.03937
888.0 0.001126 910.16779 910.16736
902.0 0.001109 907.31201 907.31152
920.0 0.001087 904.47296 904.47241
900.0 0.001111 901.65039 901.65009
902.0 0.001109 898.84521 898.84491
861.0 0.001161 896.05829 896.05780
848.0 0.001179 893.28973 893.28943
823.0 0.001215 890.53943 890.53912
861.0 0.001161 887.80853 887.80829
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252.0 . . .
