#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:43:15 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1320 $
#$URL: svn://crystallography.net/testcod/cif/1/00/00/1000029.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_1000029
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             2010-05-18T16:50
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-05-18T16:50  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.2299(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.26299(14)
_cell_length_b                   6.00194(8)
_cell_length_c                   4.56608(7)
_cell_volume                     225.833(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
2010-05-18T16:50|75_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           2010-05-18T16:50:03
_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:    481.400     2:   -414.028     3:    218.799     4:   -95.9126    
      5:    67.9830     6:   -68.8595     7:    86.1203     8:   -62.6770    
      9:    21.5987    10:    9.49521    11:   -9.72301    12:  -0.891599    
     13:    16.3551    14:   -21.7842    15:    17.3558    16:   -7.71445    
     17:    6.15314    18:   -7.29438    19:    11.9941    20:   -10.8805    
     21:    11.4785    22:   -6.96770    23:    6.64249    24:   -1.91310    
     25:  -0.610790    26:    3.10627    27:   -1.02002    28:   0.585655    
     29:   -3.19962    30:    4.96648    
;
_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)   =   43.699 #2(GV)   =   14.164 #3(GW)   =   13.305
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =    9.869
 #7(S/L)  =   0.0198 #8(H/L)  =   0.0197
 #9(trns) =     0.00 #10(shft)=  -3.4942
 #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     0.0427
_pd_proc_ls_prof_wR_factor       0.0608
_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         0.06410
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.090
_reflns_d_resolution_low         8.240
_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             410
_cod_data_source_file            jp2010138_si_010.cif
_cod_data_source_block           75_OPT_publ
_cod_original_sg_symbol_H-M      'p 21/m'
_cod_database_code               1000029
_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 0.15383(20) 0.75 0.3870(4) 1.0 Uiso 0.0338(4) 2
N N 0.12510(33) 0.25 0.1441(6) 1.0 Uiso 0.0421(12) 2
C C1 0.26616(31) 0.25 -0.0322(6) 1.0 Uiso 0.0421(12) 2
C C2 0.4215(4) 0.25 0.1737(7) 1.0 Uiso 0.0421(12) 2
H H1 0.0247(5) 0.25 0.0156(13) 1.0 Uiso 0.0632(18) 2
H H2 0.5157(5) 0.25 0.0555(12) 1.0 Uiso 0.0632(18) 2
H H3 0.1277(9) 0.1169(5) 0.2690(9) 1.0 Uiso 0.0632(18) 4
H H4 0.2655(8) 0.1159(5) -0.1546(9) 1.0 Uiso 0.0632(18) 4
H H5 0.4229(9) 0.1159(5) 0.2967(9) 1.0 Uiso 0.0632(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 76.32(14) 2_555 . 1_565 N
H1 Cl H3 76.32(14) 2_555 . -2_565 N
H3 Cl H3 151.20(24) 1_565 . -2_565 N
C1 N H1 110.1(4) 1_555 . 1_555 N
C1 N H3 109.6(4) 1_555 . 1_555 N
C1 N H3 109.6(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 109.1(5) 1_555 . -2_565 N
N C1 C2 109.07(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 110.5(5) 1_555 . -2_565 N
C1 C2 H2 109.0(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 110.3(5) 1_555 . -2_565 N
Cl H1 N 162.8(5) 2_545 . 1_555 N
Cl H3 N 157.5(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 2.2736(30) . 1_565 N
Cl H3 2.2736(30) . -2_555 N
N C1 1.465(4) . 1_555 N
N H1 0.980(6) . 1_555 N
N H3 0.981(4) . 1_555 N
N H3 0.981(4) . -2_555 N
N H4 2.022(6) . 1_555 N
N H4 2.022(6) . -2_555 N
C1 N 1.465(4) . 1_555 N
C1 C2 1.534(4) . 1_555 N
C1 H1 2.023(5) . 1_555 N
C1 H2 2.072(5) . 1_555 N
C1 H3 2.018(6) . 1_555 N
C1 H3 2.018(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 1.534(4) . 1_555 N
C2 H2 0.980(6) . 1_555 N
C2 H4 2.067(6) . 1_555 N
C2 H4 2.067(6) . -2_555 N
C2 H5 0.981(4) . 1_555 N
C2 H5 0.981(4) . -2_555 N
H1 Cl 2.271(6) . 2_545 N
H1 N 0.980(6) . 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 2.072(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 2.2736(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 1.598(6) . -2_555 N
H4 N 2.022(6) . 1_555 N
H4 C1 0.979(4) . 1_555 N
H4 C2 2.067(6) . 1_555 N
H4 H4 1.609(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 1.610(6) . -2_555 N
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
1614.0 0.000620 1612.09607 1612.09778
1536.0 0.000651 1593.29639 1593.29736
1592.0 0.000628 1574.85620 1574.85730
1556.0 0.000643 1556.79541 1556.79639
1476.0 0.000678 1539.12695 1539.12769
1431.0 0.000699 1521.86426 1521.86548
1516.0 0.000660 1505.01733 1505.01807
1474.0 0.000678 1488.59692 1488.59741
1477.0 0.000677 1472.61011 1472.61072
1515.0 0.000660 1457.06262 1457.06311
1460.0 0.000685 1441.95703 1441.95752
1491.0 0.000671 1427.29919 1427.29993
1389.0 0.000720 1413.08972 1413.09021
1483.0 0.000674 1399.32910 1399.32910
1353.0 0.000739 1386.01599 1386.01648
1422.0 0.000703 1373.15039 1373.15039
1361.0 0.000735 1360.72827 1360.72876
1395.0 0.000717 1348.74585 1348.74658
1347.0 0.000742 1337.20056 1337.20105
1365.0 0.000733 1326.08691 1326.08716
1321.0 0.000757 1315.39722 1315.39783
1280.0 0.000781 1305.12769 1305.12732
1228.0 0.000814 1295.26917 1295.26978
1334.0 0.000750 1285.81543 1285.81555
1266.0 0.000790 1276.75867 1276.75879
1331.0 0.000751 1268.08813 1268.08838
1237.0 0.000808 1259.79834 1259.79895
1238.0 0.000808 1251.87817 1251.87817
1290.0 0.000775 1244.31824 1244.31836
1284.0 0.000779 1237.10999 1237.10950
1282.0 0.000780 1230.24219 1230.24243
1157.0 0.000864 1223.70483 1223.70532
1229.0 0.000814 1217.48877 1217.48901
1256.0 0.000796 1211.58337 1211.58350
1219.0 0.000820 1205.97839 1205.97827
1172.0 0.000853 1200.66150 1200.66174
1219.0 0.000820 1195.62439 1195.62451
1151.0 0.000869 1190.85510 1190.85522
1214.0 0.000824 1186.34338 1186.34375
1136.0 0.000880 1182.08020 1182.08032
1200.0 0.000833 1178.05249 1178.05249
1190.0 0.000840 1174.25171 1174.25195
1154.0 0.000867 1170.66724 1170.66736
1181.0 0.000847 1167.28870 1167.28857
1171.0 0.000854 1164.10583 1164.10571
1180.0 0.000847 1161.10913 1161.10901
1179.0 0.000848 1158.28809 1158.28845
1109.0 0.000902 1155.63391 1155.63391
1142.0 0.000876 1153.13684 1153.13672
1209.0 0.000827 1150.78760 1150.78772
1148.0 0.000871 1148.57654 1148.57654
1125.0 0.000889 1146.49487 1146.49548
1136.0 0.000880 1144.53467 1144.53491
1150.0 0.000870 1142.68701 1142.68713
1147.0 0.000872 1140.94312 1140.94324
1081.0 0.000925 1139.29529 1139.29529
1100.0 0.000909 1137.73547 1137.73547
1122.0 0.000891 1136.25610 1136.25647
1130.0 0.000885 1134.85010 1134.85071
1064.0 0.000940 1133.51001 1133.51025
1110.0 0.000901 1132.22839 1132.22876
1055.0 0.000948 1130.99915 1130.99939
1103.0 0.000907 1129.81519 1129.81543
1079.0 0.000927 1128.67078 1128.67102
1055.0 0.000948 1127.55969 1127.56030
1068.0 0.000936 1126.47607 1126.47632
1132.0 0.000883 1125.41455 1125.41455
1083.0 0.000923 1124.36938 1124.36951
1074.0 0.000931 1123.33557 1123.33582
1141.0 0.000876 1122.30835 1122.30798
1086.0 0.000921 1121.28271 1121.28296
1149.0 0.000870 1120.25439 1120.25439
1122.0 0.000891 1119.21924 1119.21960
1127.0 0.000887 1118.17334 1118.17383
1062.0 0.000942 1117.11267 1117.11292
1157.0 0.000864 1116.03394 1116.03430
1154.0 0.000867 1114.93274 1114.93286
1146.0 0.000873 1113.80713 1113.80774
1186.0 0.000843 1112.65369 1112.65393
1096.0 0.000912 1111.46924 1111.46936
1089.0 0.000918 1110.25146 1110.25171
1111.0 0.000900 1108.99792 1108.99792
1122.0 0.000891 1107.70618 1107.70618
1043.0 0.000959 1106.37439 1106.37451
1059.0 0.000944 1105.00073 1105.00061
1082.0 0.000924 1103.58325 1103.58337
1111.0 0.000900 1102.12024 1102.12061
1177.0 0.000850 1100.61047 1100.61072
1191.0 0.000840 1099.05273 1099.05347
1131.0 0.000884 1097.44617 1097.44653
1130.0 0.000885 1095.78943 1095.78992
1015.0 0.000985 1094.08179 1094.08228
1091.0 0.000917 1092.32251 1094.85791
1105.0 0.000905 1090.51123 1094.16492
1062.0 0.000942 1088.64746 1092.55164
1053.0 0.000950 1086.73035 1090.91284
1057.0 0.000946 1084.76086 1089.25220
1106.0 0.000904 1082.73828 1087.57361
1064.0 0.000940 1080.66187 1085.88354
1057.0 0.000946 1078.53369 1084.19019
1138.0 0.000879 1076.35229 1082.50073
1101.0 0.000908 1074.11829 1080.82739
1125.0 0.000889 1071.83240 1079.18311
1147.0 0.000872 1069.49524 1077.58618
1115.0 0.000897 1067.10730 1076.05847
1113.0 0.000898 1064.66992 1074.62878
1118.0 0.000894 1062.18237 1073.33459
1149.0 0.000870 1059.64673 1072.22852
1147.0 0.000872 1057.06299 1071.38501
1204.0 0.000831 1054.43262 1070.94568
1176.0 0.000850 1051.75696 1071.28320
1142.0 0.000876 1049.03650 1073.55212
1167.0 0.000857 1046.27246 1080.96082
1157.0 0.000864 1043.46631 1100.59351
1236.0 0.000809 1040.61890 1144.27649
1345.0 0.000743 1037.73157 1226.48425
1425.0 0.000702 1034.80579 1359.70081
1559.0 0.000641 1031.84277 1552.01807
1776.0 0.000563 1028.84375 1811.18335
2164.0 0.000462 1025.81006 2154.61792
2582.0 0.000387 1022.74353 2623.08569
3386.0 0.0002953 1019.64557 3289.35571
4224.0 0.0002367 1016.51691 4227.15381
4940.0 0.0002024 1013.35980 5389.79297
5809.0 0.0001721 1010.17523 6450.08545
6537.0 0.0001530 1006.96515 6840.82129
6908.0 0.0001448 1003.73071 6174.65234
5679.0 0.0001761 1000.47333 4708.63672
3515.0 0.0002845 997.19482 3141.87036
2012.0 0.000497 993.89691 2007.64490
1367.0 0.000732 990.58063 1400.91113
1081.0 0.000925 987.24780 1148.89209
1013.0 0.000987 983.89935 1061.04395
1024.0 0.000977 980.53748 1029.87976
1025.0 0.000976 977.16351 1014.77124
1055.0 0.000948 973.77887 1004.33826
960.0 0.001042 970.38513 995.86047
930.0 0.001075 966.98383 988.56372
970.0 0.001031 963.57581 982.09283
893.0 0.001120 960.16333 976.22736
971.0 0.001030 956.74750 970.81677
981.0 0.001019 953.32977 965.75452
942.0 0.001062 949.91089 960.96466
920.0 0.001087 946.49323 956.39105
913.0 0.001095 943.07776 951.99255
880.0 0.001136 939.66547 947.73730
947.0 0.001056 936.25806 943.60101
931.0 0.001074 932.85663 939.56555
974.0 0.001027 929.46216 935.61578
895.0 0.001117 926.07623 927.74762
941.0 0.001063 922.70020 922.70062
896.0 0.001116 919.33490 919.33533
890.0 0.001124 915.98157 915.98187
838.0 0.001193 912.64117 912.64142
854.0 0.001171 909.31519 909.31555
837.0 0.001195 906.00421 906.00458
856.0 0.001168 902.70978 902.71008
880.0 0.001136 899.43195 899.43213
862.0 0.001160 896.17242 896.17267
810.0 0.001235 892.93225 892.93268
870.0 0.001149 889.71155 889.71228
900.0 0.001111 886.51245 886.51282
888.0 0.001126 883.33447 883.33472
890.0 0.001124 880.17902 880.17920
853.0 0.001172 877.04700 877.04761
830.0 0.001205 873.93915 873.93945
891.0 0.001122 870.85541 870.85590
832.0 0.001202 867.79755 867.79797
861.0 0.001161 864.76520 864.76569
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232.0 . . .
