#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:45:40 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1328 $
#$URL: svn://crystallography.net/testcod/cif/1/00/00/1000037.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_1000037
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             2010-05-18T16:32
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-05-18T16:32  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.0710(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.24185(14)
_cell_length_b                   6.00052(8)
_cell_length_c                   4.55819(7)
_cell_volume                     224.858(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
2010-05-18T16:32|60_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           2010-05-18T16:32:06
_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:    482.264     2:   -424.567     3:    224.161     4:   -100.619    
      5:    66.3197     6:   -68.2152     7:    83.3467     8:   -61.2252    
      9:    18.9697    10:    10.7706    11:   -11.1117    12:  -0.937556    
     13:    15.6290    14:   -21.6595    15:    17.2055    16:   -7.92683    
     17:    4.84465    18:   -7.22152    19:    10.5213    20:   -10.0163    
     21:    10.3157    22:   -5.86610    23:    5.83068    24:  -0.577088    
     25:  -0.812471    26:    2.62520    27:  -0.728941    28:   0.348497    
     29:   -2.71316    30:    3.50140    
;
_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)   =   29.858 #2(GV)   =   19.216 #3(GW)   =   13.372
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =    9.594
 #7(S/L)  =   0.0198 #8(H/L)  =   0.0197
 #9(trns) =     0.00 #10(shft)=  -3.4281
 #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        0.0463
_pd_proc_ls_prof_wR_expected     0.0426
_pd_proc_ls_prof_wR_factor       0.0604
_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         0.06371
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.094
_reflns_d_resolution_low         8.221
_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_007.cif
_cod_data_source_block           60_OPT_publ
_cod_original_sg_symbol_H-M      'p 21/m'
_cod_database_code               1000037
_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 0.15456(20) 0.75 0.3863(4) 1.0 Uiso 0.0317(4) 2
N N 0.12491(33) 0.25 0.1432(6) 1.0 Uiso 0.0381(12) 2
C C1 0.26679(31) 0.25 -0.0329(6) 1.0 Uiso 0.0381(12) 2
C C2 0.4225(4) 0.25 0.1721(7) 1.0 Uiso 0.0381(12) 2
H H1 0.0245(5) 0.25 0.0147(13) 1.0 Uiso 0.0572(17) 2
H H2 0.5170(5) 0.25 0.0531(12) 1.0 Uiso 0.0572(17) 2
H H3 0.1273(9) 0.1167(5) 0.2681(9) 1.0 Uiso 0.0572(17) 4
H H4 0.2659(8) 0.1160(5) -0.1559(9) 1.0 Uiso 0.0572(17) 4
H H5 0.4241(9) 0.1159(5) 0.2952(9) 1.0 Uiso 0.0572(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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1 Cl H3 76.18(14) 2_555 . 1_565 N
H1 Cl H3 76.18(14) 2_555 . -2_565 N
H3 Cl H3 151.01(24) 1_565 . -2_565 N
C1 N H1 110.2(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 109.41(24) 1_555 . 1_555 N
N C1 H4 109.9(4) 1_555 . 1_555 N
N C1 H4 109.9(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 110.3(5) 1_555 . -2_565 N
C1 C2 H2 109.1(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 163.1(5) 2_545 . 1_555 N
Cl H3 N 157.6(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 2.266(6) . 2_555 N
Cl H3 2.2726(30) . 1_565 N
Cl H3 2.2726(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 2.020(6) . 1_555 N
N H4 2.020(6) . -2_555 N
C1 N 1.465(4) . 1_555 N
C1 C2 1.533(4) . 1_555 N
C1 H1 2.024(5) . 1_555 N
C1 H2 2.071(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 1.533(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 2.266(6) . 2_545 N
H1 N 0.979(6) . 1_555 N
H1 C1 2.024(5) . 1_555 N
H1 H3 1.598(7) . 1_555 N
H1 H3 1.598(7) . -2_555 N
H2 C1 2.071(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 2.2726(30) . 1_545 N
H3 N 0.981(4) . 1_555 N
H3 C1 2.017(6) . 1_555 N
H3 H1 1.598(7) . 1_555 N
H3 H3 1.600(6) . -2_555 N
H4 N 2.020(6) . 1_555 N
H4 C1 0.980(4) . 1_555 N
H4 C2 2.067(6) . 1_555 N
H4 H4 1.608(6) . -2_555 N
H5 C1 2.071(6) . 1_555 N
H5 C2 0.981(4) . 1_555 N
H5 H2 1.604(7) . 1_555 N
H5 H5 1.609(6) . -2_555 N
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
1595.0 0.000627 1615.62732 1615.63110
1517.0 0.000659 1597.74390 1597.74707
1605.0 0.000623 1580.24512 1580.24805
1577.0 0.000634 1563.14441 1563.14697
1507.0 0.000664 1546.44580 1546.44824
1540.0 0.000649 1530.15881 1530.16040
1512.0 0.000661 1514.28699 1514.28882
1555.0 0.000643 1498.83582 1498.83740
1413.0 0.000708 1483.80908 1483.81030
1574.0 0.000635 1469.20752 1469.20825
1450.0 0.000690 1455.03027 1455.03076
1426.0 0.000701 1441.27869 1441.27966
1475.0 0.000678 1427.95251 1427.95251
1425.0 0.000702 1415.04822 1415.04883
1323.0 0.000756 1402.56287 1402.56287
1427.0 0.000701 1390.49353 1390.49365
1352.0 0.000740 1378.83606 1378.83618
1440.0 0.000694 1367.58435 1367.58472
1347.0 0.000742 1356.73499 1356.73499
1343.0 0.000745 1346.28064 1346.28052
1346.0 0.000743 1336.21411 1336.21460
1342.0 0.000745 1326.53040 1326.53027
1304.0 0.000767 1317.22095 1317.22058
1356.0 0.000737 1308.27795 1308.27795
1294.0 0.000773 1299.69458 1299.69458
1271.0 0.000787 1291.46118 1291.46069
1278.0 0.000782 1283.57043 1283.56982
1234.0 0.000810 1276.01270 1276.01221
1260.0 0.000794 1268.77930 1268.77893
1263.0 0.000792 1261.86145 1261.86133
1289.0 0.000776 1255.25037 1255.25024
1306.0 0.000766 1248.93567 1248.93542
1269.0 0.000788 1242.90906 1242.90869
1227.0 0.000815 1237.16089 1237.16028
1255.0 0.000797 1231.68127 1231.68103
1232.0 0.000812 1226.46069 1226.46033
1183.0 0.000845 1221.49036 1221.49036
1200.0 0.000833 1216.76038 1216.76038
1210.0 0.000826 1212.26208 1212.26196
1168.0 0.000856 1207.98584 1207.98547
1250.0 0.000800 1203.92151 1203.92102
1211.0 0.000826 1200.06091 1200.06067
1227.0 0.000815 1196.39478 1196.39453
1250.0 0.000800 1192.91406 1192.91370
1193.0 0.000838 1189.60999 1189.61011
1201.0 0.000833 1186.47400 1186.47400
1207.0 0.000829 1183.49731 1183.49731
1214.0 0.000824 1180.67151 1180.67102
1176.0 0.000850 1177.98877 1177.98865
1249.0 0.000801 1175.44067 1175.44055
1159.0 0.000863 1173.01904 1173.01880
1169.0 0.000855 1170.71631 1170.71606
1093.0 0.000915 1168.52502 1168.52478
1177.0 0.000850 1166.43799 1166.43762
1158.0 0.000864 1164.44727 1164.44702
1169.0 0.000855 1162.54639 1162.54639
1129.0 0.000886 1160.72852 1160.72900
1158.0 0.000864 1158.98743 1158.98706
1090.0 0.000917 1157.31555 1157.31555
1159.0 0.000863 1155.70752 1155.70764
1114.0 0.000898 1154.15698 1154.15710
1105.0 0.000905 1152.65845 1152.65820
1110.0 0.000901 1151.20544 1151.20569
1115.0 0.000897 1149.79358 1149.79333
1128.0 0.000887 1148.41663 1148.41663
1156.0 0.000865 1147.07007 1147.06995
1139.0 0.000878 1145.74902 1145.74878
1125.0 0.000889 1144.44849 1144.44861
1082.0 0.000924 1143.16443 1143.16406
1171.0 0.000854 1141.89221 1141.89221
1096.0 0.000912 1140.62781 1140.62756
1145.0 0.000873 1139.36743 1139.36719
1059.0 0.000944 1138.10681 1138.10669
1090.0 0.000917 1136.84351 1136.84363
1138.0 0.000879 1135.57300 1135.57312
1156.0 0.000865 1134.29272 1134.29285
1149.0 0.000870 1132.99927 1132.99951
1099.0 0.000910 1131.69019 1131.69031
1136.0 0.000880 1130.36279 1130.36255
1172.0 0.000853 1129.01392 1129.01367
1154.0 0.000867 1127.64172 1127.64172
1124.0 0.000890 1126.24402 1126.24414
1077.0 0.000929 1124.81873 1124.81812
1094.0 0.000914 1123.36365 1123.36328
1099.0 0.000910 1121.87732 1121.87708
1140.0 0.000877 1120.35779 1120.35779
1131.0 0.000884 1118.80457 1118.80408
1062.0 0.000942 1117.21460 1117.21423
1105.0 0.000905 1115.58826 1115.58777
1088.0 0.000919 1113.92346 1113.92297
1123.0 0.000890 1112.21960 1112.21912
1196.0 0.000836 1110.47534 1110.47510
1113.0 0.000898 1108.69043 1108.69055
1103.0 0.000907 1106.86499 1109.27234
1114.0 0.000898 1104.99731 1107.56543
1056.0 0.000947 1103.08728 1106.79224
1049.0 0.000953 1101.13489 1105.10217
1075.0 0.000930 1099.13928 1103.39807
1078.0 0.000928 1097.10144 1101.68457
1104.0 0.000906 1095.02026 1099.96777
1089.0 0.000918 1092.89612 1098.25342
1134.0 0.000882 1090.72900 1096.54980
1081.0 0.000925 1088.51978 1094.86707
1139.0 0.000878 1086.26819 1093.21851
1118.0 0.000894 1083.97485 1091.61975
1145.0 0.000873 1081.63989 1090.09119
1181.0 0.000847 1079.26404 1088.65881
1152.0 0.000868 1076.84729 1087.35791
1154.0 0.000867 1074.39111 1086.23499
1138.0 0.000879 1071.89612 1085.35938
1190.0 0.000840 1069.36230 1084.85632
1137.0 0.000880 1066.79089 1085.05054
1173.0 0.000853 1064.18237 1086.94568
1257.0 0.000796 1061.53821 1093.36353
1311.0 0.000763 1058.85889 1110.66394
1225.0 0.000816 1056.14575 1149.80554
1342.0 0.000745 1053.39880 1224.78333
1390.0 0.000719 1050.61987 1348.41650
1493.0 0.000670 1047.81006 1529.45142
1741.0 0.000574 1044.96997 1775.57910
2016.0 0.000496 1042.10071 2102.62085
2456.0 0.000407 1039.20374 2547.51782
3290.0 0.0003040 1036.28015 3177.57837
4096.0 0.0002441 1033.33032 4065.26294
4819.0 0.0002075 1030.35669 5181.55908
5594.0 0.0001788 1027.35974 6243.38916
6407.0 0.0001561 1024.34021 6723.31982
6623.0 0.0001510 1021.30023 6207.51172
5837.0 0.0001713 1018.24060 4858.65625
3908.0 0.0002559 1015.16180 3317.25195
2253.0 0.000444 1012.06677 2139.64648
1425.0 0.000702 1008.95490 1477.02905
1104.0 0.000906 1005.82819 1188.69714
1065.0 0.000939 1002.68774 1085.28052
1035.0 0.000966 999.53534 1049.48901
997.0 0.001003 996.37140 1033.53455
1003.0 0.000997 993.19769 1023.17920
1017.0 0.000983 990.01495 1014.94122
1027.0 0.000974 986.82452 1007.90265
935.0 0.001070 983.62750 1001.68842
998.0 0.001002 980.42548 996.07446
980.0 0.001020 977.21930 990.91034
944.0 0.001059 974.00952 986.08893
967.0 0.001034 970.79822 981.53546
959.0 0.001043 967.58624 977.19342
988.0 0.001012 964.37469 973.02191
998.0 0.001002 961.16437 968.98883
944.0 0.001059 957.95660 965.07068
893.0 0.001120 954.75232 961.24835
981.0 0.001019 951.55231 957.50800
867.0 0.001153 948.35797 949.97534
901.0 0.001110 945.17035 945.17010
914.0 0.001094 941.99017 941.98975
888.0 0.001126 938.81799 938.81775
931.0 0.001074 935.65552 935.65533
893.0 0.001120 932.50348 932.50336
888.0 0.001126 929.36255 929.36237
919.0 0.001088 926.23309 926.23267
868.0 0.001152 923.11670 923.11652
918.0 0.001089 920.01410 920.01385
912.0 0.001096 916.92566 916.92560
886.0 0.001129 913.85266 913.85223
914.0 0.001094 910.79535 910.79517
851.0 0.001175 907.75458 907.75403
913.0 0.001095 904.73138 904.73090
900.0 0.001111 901.72595 901.72559
849.0 0.001178 898.73895 898.73859
899.0 0.001112 895.77136 895.77106
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236.0 . . .
