#------------------------------------------------------------------------------
#$Date: 2025-07-01 15:58:30 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1330 $
#$URL: svn://crystallography.net/testcod/cif/1/00/00/1000039.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_1000039
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
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_date             2010-05-18T16:43
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-05-18T16:43  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.1741(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.25578(14)
_cell_length_b                   6.00157(8)
_cell_length_c                   4.56351(7)
_cell_volume                     225.511(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
2010-05-18T16:43|70_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           2010-05-18T16:43:21
_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:    482.989     2:   -418.257     3:    221.120     4:   -97.8577    
      5:    68.0676     6:   -68.3993     7:    86.0600     8:   -62.7898    
      9:    21.4908    10:    9.51561    11:   -9.33046    12:   -1.52979    
     13:    17.0951    14:   -21.5507    15:    19.1430    16:   -8.04753    
     17:    6.39285    18:   -8.51085    19:    12.4248    20:   -12.1511    
     21:    12.0595    22:   -7.51422    23:    7.55279    24:   -2.97759    
     25:    1.64990    26:    1.42311    27:    1.96192    28:   -1.12446    
     29:   -1.43072    30:    4.30161    
;
_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.
 #1(GU)   =   38.807 #2(GV)   =   15.319 #3(GW)   =   13.517
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =    9.629
 #7(S/L)  =   0.0198 #8(H/L)  =   0.0197
 #9(trns) =     0.00 #10(shft)=  -3.4857
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(L23) =    0.000
 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        0.0462
_pd_proc_ls_prof_wR_expected     0.0426
_pd_proc_ls_prof_wR_factor       0.0605
_pd_proc_number_of_points        3728
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.43
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_restraints     27
_refine_ls_R_Fsqd_factor         0.07069
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.090
_reflns_d_resolution_low         8.234
_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             409
_cod_data_source_file            jp2010138_si_009.cif
_cod_data_source_block           70_OPT_publ
_cod_original_sg_symbol_H-M      'p 21/m'
_cod_database_code               1000039
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
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 0.15404(20) 0.75 0.3863(4) 1.0 Uiso 0.0342(4) 2
N N 0.12529(33) 0.25 0.1437(6) 1.0 Uiso 0.0410(12) 2
C C1 0.26584(31) 0.25 -0.0346(6) 1.0 Uiso 0.0410(12) 2
C C2 0.4215(4) 0.25 0.1716(7) 1.0 Uiso 0.0410(12) 2
H H1 0.0243(5) 0.25 0.0169(14) 1.0 Uiso 0.0615(18) 2
H H2 0.5159(5) 0.25 0.0535(12) 1.0 Uiso 0.0615(18) 2
H H3 0.1285(9) 0.1167(5) 0.2684(9) 1.0 Uiso 0.0615(18) 4
H H4 0.2648(8) 0.1159(5) -0.1570(9) 1.0 Uiso 0.0615(18) 4
H H5 0.4227(9) 0.1158(5) 0.2941(9) 1.0 Uiso 0.0615(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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1 Cl H3 76.39(14) 2_555 . 1_565 N
H1 Cl H3 76.39(14) 2_555 . -2_565 N
H3 Cl H3 151.29(24) 1_565 . -2_565 N
C1 N H1 110.3(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 109.2(5) 1_555 . 1_555 N
H1 N H3 109.2(5) 1_555 . -2_565 N
H3 N H3 109.2(5) 1_555 . -2_565 N
N C1 C2 108.72(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 108.8(4) 1_555 . 1_555 N
C2 C1 H4 108.8(4) 1_555 . -2_565 N
H4 C1 H4 110.5(5) 1_555 . -2_565 N
C1 C2 H2 109.1(4) 1_555 . 1_555 N
C1 C2 H5 108.8(4) 1_555 . 1_555 N
C1 C2 H5 108.8(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 110.5(5) 1_555 . -2_565 N
Cl H1 N 162.2(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_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl H1 2.271(6) . 2_555 N
Cl H3 2.2720(30) . 1_565 N
Cl H3 2.2720(30) . -2_555 N
N C1 1.465(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 2.021(6) . 1_555 N
N H4 2.021(6) . -2_555 N
C1 N 1.465(4) . 1_555 N
C1 C2 1.536(4) . 1_555 N
C1 H1 2.025(5) . 1_555 N
C1 H2 2.075(5) . 1_555 N
C1 H3 2.016(6) . 1_555 N
C1 H3 2.016(6) . -2_555 N
C1 H4 0.979(4) . 1_555 N
C1 H4 0.979(4) . -2_555 N
C1 H5 2.072(6) . 1_555 N
C1 H5 2.072(6) . -2_555 N
C2 C1 1.536(4) . 1_555 N
C2 H2 0.979(6) . 1_555 N
C2 H4 2.071(6) . 1_555 N
C2 H4 2.071(6) . -2_555 N
C2 H5 0.980(4) . 1_555 N
C2 H5 0.980(4) . -2_555 N
H1 Cl 2.271(6) . 2_545 N
H1 N 0.979(6) . 1_555 N
H1 C1 2.025(5) . 1_555 N
H1 H3 1.598(7) . 1_555 N
H1 H3 1.598(7) . -2_555 N
H2 C1 2.075(5) . 1_555 N
H2 C2 0.979(6) . 1_555 N
H2 H5 1.603(7) . 1_555 N
H2 H5 1.603(7) . -2_555 N
H3 Cl 2.2720(30) . 1_545 N
H3 N 0.981(4) . 1_555 N
H3 C1 2.016(6) . 1_555 N
H3 H1 1.598(7) . 1_555 N
H3 H3 1.599(6) . -2_555 N
H4 N 2.021(6) . 1_555 N
H4 C1 0.979(4) . 1_555 N
H4 C2 2.071(6) . 1_555 N
H4 H4 1.609(6) . -2_555 N
H5 C1 2.072(6) . 1_555 N
H5 C2 0.980(4) . 1_555 N
H5 H2 1.603(7) . 1_555 N
H5 H5 1.611(6) . -2_555 N
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
1638.0 0.000611 1642.71545 1642.71436
1590.0 0.000629 1618.48462 1618.48328
1556.0 0.000643 1595.18372 1595.18262
1584.0 0.000631 1572.79468 1572.79297
1543.0 0.000648 1551.29138 1551.29016
1515.0 0.000660 1530.65259 1530.65149
1443.0 0.000693 1510.85535 1510.85449
1504.0 0.000665 1491.87817 1491.87695
1515.0 0.000660 1473.69824 1473.69714
1434.0 0.000697 1456.29297 1456.29236
1425.0 0.000702 1439.63867 1439.63806
1466.0 0.000682 1423.71533 1423.71436
1370.0 0.000730 1408.49927 1408.49841
1378.0 0.000726 1393.96924 1393.96863
1470.0 0.000680 1380.10254 1380.10156
1426.0 0.000701 1366.87878 1366.87744
1383.0 0.000723 1354.27576 1354.27515
1305.0 0.000766 1342.27148 1342.27087
1413.0 0.000708 1330.84741 1330.84668
1338.0 0.000747 1319.98132 1319.98108
1308.0 0.000765 1309.65417 1309.65344
1311.0 0.000763 1299.84387 1299.84363
1338.0 0.000747 1290.53271 1290.53235
1349.0 0.000741 1281.70068 1281.70007
1268.0 0.000789 1273.32922 1273.32849
1252.0 0.000799 1265.39832 1265.39783
1287.0 0.000777 1257.89209 1257.89124
1253.0 0.000798 1250.79016 1250.78931
1213.0 0.000824 1244.07629 1244.07556
1239.0 0.000807 1237.73340 1237.73303
1179.0 0.000848 1231.74438 1231.74377
1232.0 0.000812 1226.09277 1226.09216
1234.0 0.000810 1220.76318 1220.76245
1193.0 0.000838 1215.73877 1215.73828
1216.0 0.000822 1211.00647 1211.00574
1173.0 0.000853 1206.54822 1206.54785
1206.0 0.000829 1202.35278 1202.35217
1225.0 0.000816 1198.40417 1198.40369
1175.0 0.000851 1194.68994 1194.68970
1190.0 0.000840 1191.19568 1191.19531
1259.0 0.000794 1187.90906 1187.90881
1159.0 0.000863 1184.81836 1184.81787
1135.0 0.000881 1181.91016 1181.90967
1156.0 0.000865 1179.17310 1179.17273
1136.0 0.000880 1176.59668 1176.59644
1173.0 0.000853 1174.16992 1174.16895
1193.0 0.000838 1171.88049 1171.87988
1152.0 0.000868 1169.71985 1169.71924
1241.0 0.000806 1167.67786 1167.67725
1212.0 0.000825 1165.74463 1165.74390
1116.0 0.000896 1163.91138 1163.91101
1133.0 0.000883 1162.16895 1162.16797
1189.0 0.000841 1160.50916 1160.50830
1206.0 0.000829 1158.92371 1158.92310
1183.0 0.000845 1157.40479 1157.40442
1133.0 0.000883 1155.94519 1155.94470
1141.0 0.000876 1154.53809 1154.53748
1123.0 0.000890 1153.17554 1153.17480
1169.0 0.000855 1151.85205 1151.85144
1164.0 0.000859 1150.56079 1150.56018
1074.0 0.000931 1149.29626 1149.29541
1103.0 0.000907 1148.05237 1148.05164
1173.0 0.000853 1146.82385 1146.82336
1096.0 0.000912 1145.60608 1145.60522
1113.0 0.000898 1144.39368 1144.39294
1095.0 0.000913 1143.18237 1143.18188
1113.0 0.000898 1141.96765 1141.96692
1105.0 0.000905 1140.74609 1140.74500
1127.0 0.000887 1139.51282 1139.51221
1085.0 0.000922 1138.26477 1138.26404
1118.0 0.000894 1136.99866 1136.99792
1173.0 0.000853 1135.71167 1135.71094
1106.0 0.000904 1134.40015 1134.39929
1092.0 0.000916 1133.06189 1133.06116
1136.0 0.000880 1131.69421 1131.69385
1141.0 0.000876 1130.29541 1130.29468
1070.0 0.000935 1128.86145 1128.86096
1110.0 0.000901 1127.39294 1127.39172
1146.0 0.000873 1125.88635 1125.88550
1100.0 0.000909 1124.34082 1124.34009
1163.0 0.000860 1122.75427 1122.75366
1125.0 0.000889 1121.12646 1121.12610
1126.0 0.000888 1119.45581 1119.45483
1127.0 0.000887 1117.74109 1117.74011
1086.0 0.000921 1115.98181 1115.98047
1150.0 0.000870 1114.17688 1114.17603
1164.0 0.000859 1112.32642 1112.32520
1108.0 0.000903 1110.42859 1110.42786
1078.0 0.000928 1108.48462 1108.48401
1088.0 0.000919 1106.49365 1106.49304
1126.0 0.000888 1104.45630 1104.45532
1202.0 0.000832 1102.37134 1102.37024
1095.0 0.000913 1100.23889 1100.23828
1168.0 0.000856 1098.06091 1100.64636
1046.0 0.000956 1095.83655 1099.56580
1116.0 0.000896 1093.56580 1097.55676
1036.0 0.000965 1091.24988 1095.53088
1017.0 0.000983 1088.88855 1093.49329
1081.0 0.000925 1086.48279 1091.44958
1044.0 0.000958 1084.03381 1089.40723
1058.0 0.000945 1081.54163 1087.37451
1129.0 0.000886 1079.00745 1085.36243
1105.0 0.000905 1076.43176 1083.38232
1131.0 0.000884 1073.81616 1081.45251
1114.0 0.000898 1071.16125 1079.59180
1148.0 0.000871 1068.46741 1077.82568
1036.0 0.000965 1065.73669 1076.18896
1106.0 0.000904 1062.96948 1074.72522
1119.0 0.000894 1060.16724 1073.49854
1171.0 0.000854 1057.33105 1072.61499
1165.0 0.000858 1054.46252 1072.32617
1213.0 0.000824 1051.56165 1073.39429
1285.0 0.000778 1048.63086 1078.06519
1281.0 0.000781 1045.67090 1091.75159
1196.0 0.000836 1042.68335 1124.49646
1253.0 0.000798 1039.66931 1190.18152
1324.0 0.000755 1036.63025 1302.61658
1495.0 0.000669 1033.56677 1471.65857
1763.0 0.000567 1030.48096 1704.55945
1994.0 0.000502 1027.37341 2013.90625
2403.0 0.000416 1024.24658 2430.26685
3032.0 0.0003298 1021.10101 3014.54419
3927.0 0.0002546 1017.93805 3847.26563
4772.0 0.0002096 1014.75861 4944.33740
5425.0 0.0001843 1011.56531 6096.63770
6230.0 0.0001605 1008.35858 6805.95605
7107.0 0.0001407 1005.13971 6558.23779
6195.0 0.0001614 1001.90991 5340.57471
4390.0 0.0002278 998.67108 3738.30103
2570.0 0.000389 995.42371 2401.08911
1624.0 0.000616 992.16992 1594.66931
1113.0 0.000898 988.91010 1223.53259
1080.0 0.000926 985.64624 1085.76086
1051.0 0.000951 982.37854 1038.88562
993.0 0.001007 979.10931 1019.70514
962.0 0.001040 975.83917 1008.18835
984.0 0.001016 972.56970 999.31305
944.0 0.001059 969.30164 991.82751
915.0 0.001093 966.03552 985.27417
939.0 0.001065 962.77393 979.39685
1021.0 0.000979 959.51697 974.02478
906.0 0.001104 956.26563 969.03876
919.0 0.001088 953.02118 964.35358
888.0 0.001126 949.78461 959.90753
892.0 0.001121 946.55701 955.65485
914.0 0.001094 943.33948 951.56049
907.0 0.001103 940.13239 947.59808
886.0 0.001129 936.93701 943.74677
923.0 0.001083 933.75391 939.99084
899.0 0.001112 930.58423 932.27704
948.0 0.001055 927.42932 928.98651
877.0 0.001140 924.28925 924.28851
932.0 0.001073 921.16443 921.16370
903.0 0.001107 918.05627 918.05566
881.0 0.001135 914.96545 914.96466
886.0 0.001129 911.89264 911.89191
890.0 0.001124 908.83844 908.83759
934.0 0.001071 905.80292 905.80231
918.0 0.001089 902.78778 902.78693
857.0 0.001167 899.79266 899.79211
823.0 0.001215 896.81848 896.81781
888.0 0.001126 893.86615 893.86554
886.0 0.001129 890.93555 890.93469
926.0 0.001080 888.02704 888.02625
852.0 0.001174 885.14172 885.14105
864.0 0.001157 882.27997 882.27917
851.0 0.001175 879.44141 879.44098
877.0 0.001140 876.62732 876.62659
882.0 0.001134 873.83740 873.83679
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285.0 . . .
