#------------------------------------------------------------------------------
#$Date: 2019-11-14 14:41:25 +0200 (Thu, 14 Nov 2019) $
#$Revision: 227795 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/50/7235092.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_7235092
loop_
_publ_author_name
'Tumanova, Natalia'
'Tumanov, Nikolay'
'Fischer, Franziska'
'Morelle, Fabrice'
'Ban, Voraksmy'
'Robeyns, Koen'
'Filinchuk, Yaroslav'
'Wouters, Johan'
'Emmerling, Franziska'
'Leyssens, Tom'
_publ_section_title
;
 Exploring polymorphism and stoichiometric diversity in naproxen/proline
 cocrystals
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              7308
_journal_paper_doi               10.1039/C8CE01338A
_journal_volume                  20
_journal_year                    2018
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C14 H14 O3, 2(C5 H9 N O2)'
_chemical_formula_sum            'C24 H32 N2 O7'
_chemical_formula_weight         460.52
_chemical_melting_point          444(1)
_chemical_name_common
;
RS-naproxen L-proline 1:2 cocrystal
;
_chemical_name_systematic
'(2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid;(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid;tetrakis((2S)-pyrrolidine-2-carboxylic acid);'
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_update_record
;
2018-08-08 deposited with the CCDC.
2018-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.84172(9)
_cell_length_b                   8.98394(13)
_cell_length_c                   45.6816(8)
_cell_measurement_temperature    407
_cell_volume                     2397.45(7)
_computing_structure_refinement  'TOPAS V5'
_computing_structure_solution    FOX
_diffrn_ambient_temperature      407
_diffrn_detector                 'solid-state silicon microstrip detector'
_diffrn_detector_type            'Mythen II'
_diffrn_measurement_device_type  'Mythen II'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.708
_diffrn_source                   synchrotron
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       powder
_pd_char_colour                  colourless
_pd_instr_location
; 
X04SA beamline, Swiss Light Source (SLS), Villigen, Switzerland
;
_pd_meas_2theta_range_inc        0.0036
_pd_meas_2theta_range_max        33.00120
_pd_meas_2theta_range_min        1.2996
_pd_meas_number_of_points        8807
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0036
_pd_proc_2theta_range_max        33.00120
_pd_proc_2theta_range_min        1.2996
_pd_proc_ls_prof_R_factor        1.865
_pd_proc_ls_prof_wR_expected     0.531
_pd_proc_ls_prof_wR_factor       2.188
_pd_proc_wavelength              0.708
_pd_spec_mounting                'Thin-wall 0.5 mm glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              4
_pd_spec_size_equat              0.5
_pd_spec_size_thick              0.5
_refine_ls_goodness_of_fit_all   4.12
_refine_ls_R_I_factor            4.228
_refine_ls_shift/su_max          0.001
_cod_data_source_file            c8ce01338a2.cif
_cod_data_source_block           RSnprx-Lpro-1-2
_cod_original_cell_volume        2397.45(6)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7235092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, -y, z+1/2 '
'-x, y+1/2, -z+1/2 '
'x+1/2, -y+1/2, -z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
O1 O 4 0.788(4) 0.434(4) 0.62487(16) 1 10.02752
C14 C 4 0.584(4) 0.354(3) 0.54120(15) 1 4.137338
H14 H 4 0.719(5) 0.300(3) 0.54152(17) 1 4.974281
C13 C 4 0.516(4) 0.425(2) 0.51483(14) 1 3.93205
C12 C 4 0.646(4) 0.415(3) 0.48877(15) 1 4.761097
H12 H 4 0.780(4) 0.359(3) 0.48857(17) 1 5.684892
C11 C 4 0.577(3) 0.485(2) 0.46405(14) 1 5.076924
H11 H 4 0.663(3) 0.476(3) 0.44701(15) 1 6.079676
C10 C 4 0.1453(16) 0.7392(6) 0.43597(11) 1 6.190216
H00A H 4 0.1357(17) 0.7807(6) 0.41664(11) 1 9.316907
H00B H 4 0.1679(18) 0.8178(6) 0.44992(11) 1 9.316907
H00D H 4 0.0059(17) 0.6873(9) 0.44041(11) 1 9.316907
C1 C 4 0.600(4) 0.407(3) 0.61701(15) 1 4.721619
O2 O 4 0.423(3) 0.477(2) 0.62732(13) 1 6.600791
H2A H 4 0.465(3) 0.538(2) 0.63951(13) 1 7.895684
C2 C 4 0.539(5) 0.290(3) 0.59431(16) 1 4.911115
H2 H 4 0.679(5) 0.236(3) 0.58962(18) 0.5 5.921763
O3 O 4 0.3329(19) 0.6381(11) 0.43736(11) 1 6.332338
C3 C 4 0.369(6) 0.179(2) 0.60707(18) 0.5 7.161385
H00E H 4 0.224(5) 0.2271(15) 0.61036(17) 0.5 10.73813
H00G H 4 0.427(6) 0.141(2) 0.62528(18) 0.5 10.73813
H00H H 4 0.348(7) 0.0978(18) 0.59358(19) 0.5 10.73813
C4 C 4 0.455(4) 0.363(2) 0.56620(15) 1 4.232086
C5 C 4 0.247(3) 0.4433(13) 0.56525(13) 1 4.532122
H5 H 4 0.156(3) 0.4478(12) 0.58189(13) 1 5.448022
C7 C 4 0.311(3) 0.5084(13) 0.51432(12) 1 3.979424
C6 C 4 0.178(3) 0.5140(10) 0.54031(12) 1 4.50054
H6 H 4 0.041(2) 0.5670(9) 0.54035(12) 1 5.369065
C9 C 4 0.378(2) 0.5720(13) 0.46382(12) 1 4.595288
C8 C 4 0.246(2) 0.5846(9) 0.48841(12) 1 4.39
H8 H 4 0.1142(19) 0.6426(7) 0.48817(11) 1 5.290108
C3a C 4 0.759(6) 0.201(3) 0.59028(19) 0.5 7.161385
H2b H 4 0.423(5) 0.220(2) 0.60139(17) 0.5 10.73813
H00Ea H 4 0.806(6) 0.161(4) 0.6088(2) 0.5 10.73813
H00Ga H 4 0.877(5) 0.264(4) 0.58268(19) 0.5 10.73813
H00Ha H 4 0.732(6) 0.120(3) 0.5768(2) 0.5 10.73813
N1 N 4 0.003(3) 0.818(5) 0.68015(13) 1 3.69518
H00W H 4 -0.128(3) 0.768(9) 0.68161(19) 1 4.421583
H00X H 4 0.052(3) 0.835(4) 0.69832(12) 1 4.421583
C19 C 4 -0.024(11) 0.960(6) 0.6642(2) 1 5.155881
H00 H 4 0.094(16) 1.031(3) 0.6696(2) 1 6.158633
HB H 4 -0.171(14) 1.005(10) 0.6689(3) 1 6.158633
C17 C 4 0.1599(15) 0.7891(10) 0.63199(9) 1 5.02955
H00Z H 4 0.308(3) 0.824(4) 0.62532(13) 1 6.000719
H H 4 0.107(5) 0.7110(17) 0.61898(12) 1 6.000719
C16 C 4 0.177(5) 0.7291(12) 0.66357(11) 1 3.458309
H00Y H 4 0.135(12) 0.6235(16) 0.66422(18) 1 4.184712
C15 C 4 0.415(4) 0.750(7) 0.67633(18) 1 3.592536
O4 O 4 0.574(8) 0.677(12) 0.6645(3) 1 4.611079
O5 O 4 0.441(4) 0.837(7) 0.69746(19) 1 4.997968
C18 C 4 -0.009(9) 0.915(5) 0.63269(18) 1 6.419191
H0AA H 4 0.040(15) 0.998(4) 0.6206(2) 1 7.73777
HA H 4 -0.157(6) 0.881(9) 0.6256(2) 1 7.73777
N2 N 4 0.293(4) 0.7431(14) 0.75326(18) 1 3.868885
H00I H 4 0.216(6) 0.6673(17) 0.7455(3) 1 4.658453
H00L H 4 0.333(3) 0.8047(18) 0.73890(14) 1 4.658453
O6 O 4 0.012(4) 0.959(4) 0.7339(2) 1 5.069029
C24 C 4 0.500(5) 0.687(3) 0.7687(2) 1 5.669101
H00U H 4 0.499(8) 0.579(3) 0.7695(3) 1 6.790288
H00V H 4 0.638(4) 0.719(4) 0.7586(2) 1 6.790288
C23 C 4 0.495(4) 0.751(2) 0.79881(17) 1 5.724371
H00N H 4 0.643(3) 0.791(4) 0.8040(2) 1 6.869245
H00Q H 4 0.454(6) 0.6744(18) 0.8129(2) 1 6.869245
C22 C 4 0.3172(15) 0.8707(9) 0.79836(13) 1 6.063885
H00S H 4 0.385(3) 0.9659(13) 0.79339(17) 1 7.264029
H00T H 4 0.2427(16) 0.8792(15) 0.81727(13) 1 7.264029
C21 C 4 0.147(2) 0.823(2) 0.77501(18) 1 3.837302
H00M H 4 0.038(4) 0.752(3) 0.7836(3) 1 4.579496
C20 C 4 0.015(3) 0.949(4) 0.7609(2) 1 3.608327
O7 O 4 -0.083(5) 1.037(5) 0.7779(3) 1 5.882284
loop_
_pd_proc_2theta_corrected
_pd_calc_intensity_total
_pd_proc_intensity_total
1.29960 1161.68188 1147.07528
1.30320 1161.97284 1142.62530
1.30680 1162.26383 1145.97309
1.31040 1162.55485 1138.56605
1.31400 1162.84591 1141.81916
1.31760 1163.13699 1146.25194
1.32120 1163.42811 1151.50234
1.32480 1163.71927 1142.87381
1.32840 1164.01047 1141.61660
1.33200 1164.30170 1147.80014
1.33560 1164.59297 1148.42468
1.33920 1164.88428 1149.50978
1.34280 1165.17564 1148.57665
1.34640 1165.46704 1151.15370
1.35000 1165.75848 1155.27694
1.35360 1166.04997 1150.21872
1.35720 1166.34151 1148.36278
1.36080 1166.63310 1145.99630
1.36440 1166.92474 1157.69369
1.36800 1167.21643 1152.21201
1.37160 1167.50818 1152.04705
1.37520 1167.79998 1151.37173
1.37880 1168.09185 1155.57842
1.38240 1168.32081 1163.63979
1.38600 1168.54612 1164.17420
1.38960 1168.77151 1167.83269
1.39320 1168.99696 1161.99731
1.39680 1169.22249 1154.81951
1.40040 1169.44808 1165.43389
1.40400 1169.67376 1161.11961
1.40760 1169.89951 1174.33797
1.41120 1170.12535 1166.22289
1.41480 1170.35128 1165.77549
1.41840 1170.57729 1164.29583
1.42200 1170.80339 1157.55786
1.42560 1171.02960 1163.92724
1.42920 1171.25590 1167.14955
1.43280 1171.48231 1163.44438
1.43640 1171.70883 1172.18278
1.44000 1171.93547 1171.17408
1.44360 1172.16222 1166.21427
1.44720 1172.38910 1172.58108
1.45080 1172.61611 1167.90722
1.45440 1172.84325 1171.95285
1.45800 1173.07054 1166.43056
1.46160 1173.29797 1168.26825
1.46520 1173.52556 1174.30690
1.46880 1173.75332 1169.01952
1.47240 1173.98124 1172.66126
1.47600 1174.20934 1173.26224
1.47960 1174.43763 1173.87139
1.48320 1174.66612 1178.72295
1.48680 1174.89481 1178.81698
1.49040 1175.12372 1176.73390
1.49400 1175.35285 1178.69105
1.49760 1175.58223 1174.54908
1.50120 1175.81186 1170.82578
1.50480 1176.04175 1180.96679
1.50840 1176.27192 1173.83095
1.51200 1176.50239 1182.17338
1.51560 1176.73317 1186.03282
1.51920 1176.96428 1182.04595
1.52280 1177.19573 1182.74531
1.52640 1177.42755 1180.91000
1.53000 1177.65976 1178.89089
1.53360 1177.89238 1175.21282
1.53720 1178.12544 1183.32033
1.54080 1178.35896 1187.73999
1.54440 1178.59297 1184.83233
1.54800 1178.82750 1187.95768
1.55160 1179.06259 1189.91676
1.55520 1179.29827 1185.55760
1.55880 1179.53459 1194.63579
1.56240 1179.77157 1195.62711
1.56600 1180.00928 1199.02135
1.56960 1180.24776 1197.61490
1.57320 1180.48706 1196.08176
1.57680 1180.72724 1201.13862
1.58040 1180.96837 1203.56745
1.58400 1181.21052 1197.46201
1.58760 1181.45377 1192.69407
1.59120 1181.69821 1196.48057
1.59480 1181.94391 1192.29001
1.59840 1182.19100 1190.63863
1.60200 1182.43958 1191.96963
1.60560 1182.68978 1196.68700
1.60920 1182.94174 1198.40787
1.61280 1183.19561 1200.63974
1.61640 1183.45156 1189.49379
1.62000 1183.70979 1187.30367
1.62360 1183.97052 1193.56801
1.62720 1184.23397 1193.06466
1.63080 1184.50042 1195.22822
1.63440 1184.77018 1200.26815
1.63800 1185.04359 1201.05531
1.64160 1185.32103 1204.12347
1.64520 1185.60296 1201.43745
1.64880 1185.88987 1202.34537
1.65240 1186.18235 1196.79900
1.65600 1186.48105 1196.57317
1.65960 1186.78676 1202.31074
1.66320 1187.10035 1207.93655
1.66680 1187.42286 1204.83866
1.67040 1187.75551 1208.20301
1.67400 1188.09972 1212.07357
1.67760 1188.45718 1210.92272
1.68120 1188.82989 1211.88962
1.68480 1189.22025 1207.13884
1.68840 1189.63115 1212.19311
1.69200 1190.06613 1213.81830
1.69560 1190.52954 1213.34267
1.69920 1191.02698 1208.16442
1.70280 1191.56620 1218.47216
1.70640 1192.15949 1223.91819
1.71000 1192.83006 1225.78679
1.71360 1193.62755 1230.89298
1.71720 1194.66287 1234.55860
1.72080 1196.17730 1238.02792
1.72440 1198.66302 1236.33804
1.72800 1203.04562 1238.18410
1.73160 1210.92007 1251.13588
1.73520 1224.80682 1264.00172
1.73880 1248.38215 1270.16343
1.74240 1286.65292 1310.18909
1.74600 1346.06998 1350.99182
1.74960 1434.53392 1432.46134
1.75320 1561.05391 1542.59696
1.75680 1734.47027 1704.07650
1.76040 1960.38917 1924.38734
1.76400 2235.91669 2187.88880
1.76760 2543.39781 2554.18924
1.77120 2846.57542 2952.58404
1.77480 3093.56236 3270.34977
1.77840 3228.96632 3390.20803
1.78200 3212.85663 3334.64157
1.78560 3039.37266 3140.23321
1.78920 2743.55687 2807.80675
1.79280 2388.08903 2405.63630
1.79640 2038.44206 1967.59542
1.80000 1742.58846 1624.79312
1.80360 1522.47864 1435.99830
1.80720 1376.79329 1350.91177
1.81080 1290.31299 1315.28922
1.81440 1243.90978 1293.51659
1.81800 1221.15381 1279.14151
1.82160 1210.74930 1263.64334
1.82520 1206.13784 1254.71674
1.82880 1204.01646 1256.26854
1.83240 1202.91493 1247.97102
1.83600 1202.24283 1244.51451
1.83960 1201.77847 1240.54101
1.84320 1201.43818 1242.34651
1.84680 1201.18602 1228.14015
1.85040 1201.00252 1234.58930
1.85400 1200.87466 1240.31660
1.85760 1200.79269 1230.51206
1.86120 1200.74896 1234.98116
1.86480 1200.73738 1232.59805
1.86840 1200.75299 1230.77622
1.87200 1200.79177 1227.09308
1.87560 1200.85041 1229.27862
1.87920 1200.92615 1230.57804
1.88280 1201.01671 1232.66540
1.88640 1201.12017 1233.59954
1.89000 1201.23492 1232.30471
1.89360 1201.35958 1222.08726
1.89720 1201.49297 1218.25965
1.90080 1201.63410 1225.91823
1.90440 1201.78210 1226.51734
1.90800 1201.93622 1226.70328
1.91160 1202.09581 1227.04084
1.91520 1202.26032 1229.85273
1.91880 1202.42924 1231.58317
1.92240 1202.60215 1237.08565
1.92600 1202.77866 1235.11045
1.92960 1202.95843 1230.04622
1.93320 1203.14117 1230.73194
1.93680 1203.32661 1233.03570
1.94040 1203.51451 1229.43733
1.94400 1203.70467 1233.67519
1.94760 1203.89689 1234.81048
1.95120 1204.09100 1233.69236
1.95480 1204.28686 1227.16290
1.95840 1204.48432 1216.99493
1.96200 1204.68327 1233.02043
1.96560 1204.88358 1232.24218
1.96920 1205.08516 1231.01300
1.97280 1205.28791 1233.27727
1.97640 1205.49175 1233.35669
1.98000 1205.69660 1232.41843
1.98360 1205.90240 1230.41170
1.98720 1206.10907 1231.81291
1.99080 1206.31656 1234.20169
1.99440 1206.52482 1231.24313
1.99800 1206.73379 1234.24235
2.00160 1206.94344 1229.57959
2.00520 1207.15371 1235.74629
2.00880 1207.36457 1230.31088
2.01240 1207.57598 1231.41916
2.01600 1207.78791 1236.61293
2.01960 1208.00033 1236.24855
2.02320 1208.21321 1237.69281
2.02680 1208.42653 1240.00118
2.03040 1208.64025 1237.05000
2.03400 1208.85437 1237.54601
2.03760 1209.06884 1233.06852
2.04120 1209.28367 1236.95741
2.04480 1209.49881 1236.97372
2.04840 1209.71427 1235.33633
2.05200 1209.93003 1236.75638
2.05560 1210.14606 1230.31995
2.05920 1210.36235 1234.47635
2.06280 1210.57890 1230.84415
2.06640 1210.79568 1233.11613
2.07000 1211.01269 1239.89220
2.07360 1211.22992 1240.85740
2.07720 1211.44735 1231.53361
2.08080 1211.66498 1222.14587
2.08440 1211.88280 1239.66768
2.08800 1212.10079 1246.43093
2.09160 1212.31895 1241.36367
2.09520 1212.53728 1239.81141
2.09880 1212.75576 1241.50483
2.10240 1212.97438 1233.23264
2.10600 1213.19315 1236.36771
2.10960 1213.41206 1237.03461
2.11320 1213.63109 1239.65626
2.11680 1213.85025 1240.66179
2.12040 1214.06953 1249.43633
2.12400 1214.28892 1238.46248
2.12760 1214.50843 1240.46248
2.13120 1214.72803 1239.03868
2.13480 1214.94774 1244.69771
2.13840 1215.16754 1239.59260
2.14200 1215.38744 1234.97599
2.14560 1215.60743 1241.76285
2.14920 1215.82750 1247.71987
2.15280 1216.04766 1242.08296
2.15640 1216.26789 1242.44704
2.16000 1216.48820 1244.07728
2.16360 1216.70859 1244.62645
2.16720 1216.92904 1238.11507
2.17080 1217.14957 1249.38918
2.17440 1217.37016 1247.53796
2.17800 1217.59081 1245.08818
2.18160 1217.81153 1241.23345
2.18520 1218.03230 1244.16496
2.18880 1218.25313 1239.93926
2.19240 1218.47402 1230.08498
2.19600 1218.69496 1238.86600
2.19960 1218.91595 1245.63682
2.20320 1219.13699 1244.24681
2.20680 1219.35807 1234.53223
2.21040 1219.57921 1235.71721
2.21400 1219.80039 1241.85136
2.21760 1220.02161 1244.34501
2.22120 1220.24288 1244.11724
2.22480 1220.46418 1242.64322
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33.00120 378.77108 381.78938
