#------------------------------------------------------------------------------
#$Date: 2019-11-14 14:41:25 +0200 (Thu, 14 Nov 2019) $
#$Revision: 227795 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/51/7235101.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_7235101
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         '2(C14 H14 O3), 2(C5 H9 N O2)'
_chemical_formula_sum            'C38 H46 N2 O10'
_chemical_formula_weight         690.76
_chemical_melting_point          432(1)
_chemical_name_common
;
RS-naproxen D-proline 1:1 cocrystal, polymorph II
;
_chemical_name_systematic
'(2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid bis((2R)-pyrrolidin-1-ium-2-carboxylate), polymorph II'
_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                   12.5901(6)
_cell_length_b                   5.7587(3)
_cell_length_c                   51.425(3)
_cell_measurement_temperature    295
_cell_volume                     3728.4(3)
_computing_structure_refinement  'TOPAS V5'
_computing_structure_solution    FOX
_diffrn_ambient_temperature      295
_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     1.0007
_diffrn_source                   synchrotron
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_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        34.99920
_pd_meas_2theta_range_min        1.800
_pd_meas_number_of_points        9223
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0036
_pd_proc_2theta_range_max        34.99920
_pd_proc_2theta_range_min        1.800
_pd_proc_ls_prof_R_factor        5.720
_pd_proc_ls_prof_wR_expected     0.170
_pd_proc_ls_prof_wR_factor       6.275
_pd_proc_wavelength              1.0007
_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   36.98
_refine_ls_R_I_factor            12.489
_refine_ls_shift/su_max          0.001
_cod_data_source_file            c8ce01338a2.cif
_cod_data_source_block           RS-nprx-D-pro-pol-II
_cod_database_code               7235101
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
C1a C 4 0.7620(11) -0.144(3) 0.9449(3) 1 7.76136
O2a O 4 0.7066(11) -0.153(3) 0.9240(3) 1 7.76136
O3a O 4 0.8257(11) -0.294(3) 0.9529(3) 1 7.76136
N4a N 4 0.6949(11) 0.265(3) 0.9462(3) 1 7.76136
H5a H 4 0.7094(11) 0.243(3) 0.9295(3) 1 9.313632
H6a H 4 0.7186(11) 0.405(3) 0.9505(3) 1 9.313632
C7a C 4 0.7487(11) 0.074(3) 0.9620(3) 1 7.76136
H8a H 4 0.8187(11) 0.123(3) 0.9682(3) 1 9.313632
C9a C 4 0.6735(11) 0.034(3) 0.9848(3) 1 7.76136
H10a H 4 0.6830(11) -0.119(3) 0.9924(3) 1 9.313632
H11a H 4 0.6832(11) 0.151(3) 0.9981(3) 1 9.313632
C12a C 4 0.5649(11) 0.050(3) 0.9713(3) 1 7.76136
H13a H 4 0.5445(11) -0.097(3) 0.9636(3) 1 9.313632
H14a H 4 0.5107(11) 0.097(3) 0.9837(3) 1 9.313632
C15a C 4 0.5787(11) 0.240(3) 0.9503(3) 1 7.76136
H16a H 4 0.5438(11) 0.195(3) 0.9343(3) 1 9.313632
H17a H 4 0.5500(11) 0.386(3) 0.9565(3) 1 9.313632
C1 C 4 0.3413(12) 0.530(4) 0.4601(2) 1 11.95527
O2 O 4 0.2474(12) 0.615(4) 0.4615(2) 1 11.95527
O3 O 4 0.4264(12) 0.641(4) 0.4593(2) 1 11.95527
N4 N 4 0.2578(12) 0.157(4) 0.4743(2) 1 11.95527
H5 H 4 0.2733(12) 0.009(4) 0.4778(2) 1 14.34632
H6 H 4 0.2464(12) 0.228(4) 0.4894(2) 1 14.34632
C7 C 4 0.3502(12) 0.264(4) 0.4594(2) 1 11.95527
H8 H 4 0.4186(12) 0.213(4) 0.4665(2) 1 14.34632
C9 C 4 0.3280(12) 0.160(4) 0.4316(2) 1 11.95527
H10 H 4 0.3624(12) 0.011(4) 0.4298(2) 1 14.34632
H11 H 4 0.3583(12) 0.262(4) 0.4185(2) 1 14.34632
C12 C 4 0.2072(12) 0.134(4) 0.4289(2) 1 11.95527
H13 H 4 0.1898(12) -0.018(4) 0.4220(2) 1 14.34632
H14 H 4 0.1782(12) 0.254(4) 0.4178(2) 1 14.34632
C15 C 4 0.1639(12) 0.164(4) 0.4569(2) 1 11.95527
H16 H 4 0.1143(12) 0.041(4) 0.4612(2) 1 14.34632
H17 H 4 0.1283(12) 0.312(4) 0.4589(2) 1 14.34632
O1c O 4 0.8498(8) 0.877(2) 0.2691(2) 1 2.7926
O2c O 4 0.5212(8) 0.578(2) 0.4023(2) 1 2.7926
O3c O 4 0.4697(8) 0.936(2) 0.4081(2) 1 2.7926
C4c C 4 0.6236(8) 0.666(2) 0.3226(2) 1 2.7926
C5c C 4 0.5533(8) 0.604(2) 0.3429(2) 1 2.7926
C6c C 4 0.7104(8) 0.521(2) 0.3167(2) 1 2.7926
C7c C 4 0.6112(8) 0.868(2) 0.3100(2) 1 2.7926
C8c C 4 0.4724(8) 0.749(2) 0.3495(2) 1 2.7926
C9c C 4 0.7839(8) 0.591(2) 0.2990(2) 1 2.7926
C10c C 4 0.6879(8) 0.940(2) 0.2911(2) 1 2.7926
C11c C 4 0.5263(8) 1.015(2) 0.3164(2) 1 2.7926
C12c C 4 0.4573(8) 0.955(2) 0.3359(2) 1 2.7926
C13c C 4 0.4009(8) 0.690(2) 0.3725(2) 1 2.7926
C14c C 4 0.7751(8) 0.805(2) 0.2863(2) 1 2.7926
C15c C 4 0.4668(8) 0.740(2) 0.3955(2) 1 2.7926
C16c C 4 0.3067(8) 0.869(2) 0.3757(2) 1 2.7926
C17c C 4 0.8791(8) 1.122(2) 0.2683(2) 1 2.7926
H18c H 4 0.5604(8) 0.462(2) 0.3512(2) 1 3.35112
H19c H 4 0.7160(8) 0.375(2) 0.3243(2) 1 3.35112
H20c H 4 0.8447(8) 0.501(2) 0.2969(2) 1 3.35112
H21c H 4 0.6835(8) 1.088(2) 0.2840(2) 1 3.35112
H22c H 4 0.5151(8) 1.151(2) 0.3070(2) 1 3.35112
H23c H 4 0.4014(8) 1.053(2) 0.3403(2) 1 3.35112
H24c H 4 0.3729(8) 0.532(2) 0.3709(2) 1 3.35112
H25c H 4 0.2569(8) 0.849(2) 0.3617(2) 1 3.35112
H26c H 4 0.2717(8) 0.843(2) 0.3920(2) 1 3.35112
H27c H 4 0.3343(8) 1.024(2) 0.3752(2) 1 3.35112
H28c H 4 0.4625(8) 0.919(2) 0.4238(2) 1 3.35112
H29c H 4 0.8285(8) 1.206(2) 0.2580(2) 1 3.35112
H30c H 4 0.8809(8) 1.183(2) 0.2857(2) 1 3.35112
H31c H 4 0.9485(8) 1.138(2) 0.2608(2) 1 3.35112
C1b C 4 0.1002(9) -0.335(2) 0.7581(2) 1 8.13096
O2b O 4 0.1111(9) -0.280(2) 0.7858(2) 1 8.13096
C3b C 4 0.1999(9) -0.169(2) 0.7941(2) 1 8.13096
C4b C 4 0.2457(9) 0.010(2) 0.7796(2) 1 8.13096
C5b C 4 0.3332(9) 0.125(2) 0.7882(2) 1 8.13096
C6b C 4 0.3793(9) 0.064(2) 0.8122(2) 1 8.13096
C7b C 4 0.4634(9) 0.199(2) 0.8224(2) 1 8.13096
C8b C 4 0.5044(9) 0.147(2) 0.8462(2) 1 8.13096
C9b C 4 0.4657(9) -0.041(2) 0.8601(2) 1 8.13096
C10b C 4 0.3832(9) -0.170(2) 0.8503(2) 1 8.13096
C11b C 4 0.3392(9) -0.113(2) 0.8260(2) 1 8.13096
C12b C 4 0.2479(9) -0.236(2) 0.8167(2) 1 8.13096
C13b C 4 0.5903(9) 0.301(2) 0.8579(2) 1 8.13096
C14b C 4 0.5888(9) 0.555(2) 0.8463(2) 1 8.13096
C15b C 4 0.5638(9) 0.310(2) 0.8858(2) 1 8.13096
O16b O 4 0.5905(9) 0.504(2) 0.8969(2) 1 8.13096
O17b O 4 0.5218(9) 0.159(2) 0.8980(2) 1 8.13096
H18b H 4 0.2113(9) 0.060(2) 0.7645(2) 1 9.757152
H19b H 4 0.3643(9) 0.239(2) 0.7779(2) 1 9.757152
H20b H 4 0.4924(9) 0.319(2) 0.8126(2) 1 9.757152
H21b H 4 0.4945(9) -0.077(2) 0.8762(2) 1 9.757152
H22b H 4 0.3584(9) -0.298(2) 0.8595(2) 1 9.757152
H23b H 4 0.2172(9) -0.351(2) 0.8269(2) 1 9.757152
H24b H 4 0.6606(9) 0.231(2) 0.8557(2) 1 9.757152
H25b H 4 0.0619(9) -0.213(2) 0.7496(2) 1 9.757152
H26b H 4 0.0621(9) -0.478(2) 0.7562(2) 1 9.757152
H27b H 4 0.1693(9) -0.350(2) 0.7505(2) 1 9.757152
H28b H 4 0.5438(9) 0.652(2) 0.8567(2) 1 9.757152
H29b H 4 0.5623(9) 0.550(2) 0.8288(2) 1 9.757152
H30b H 4 0.6596(9) 0.617(2) 0.8462(2) 1 9.757152
H31b H 4 0.6209(9) 0.485(2) 0.9109(2) 1 9.757152
loop_
_pd_proc_2theta_corrected
_pd_calc_intensity_total
_pd_proc_intensity_total
1.80000 1244.26245 1250.45333
1.80360 1244.26244 1249.69614
1.80720 1244.26250 1251.04362
1.81080 1244.26262 1250.44738
1.81440 1244.26280 1251.18145
1.81800 1244.26306 1251.30804
1.82160 1244.26339 1250.09349
1.82520 1244.26379 1247.79152
1.82880 1244.26428 1247.44791
1.83240 1244.26484 1248.66331
1.83600 1244.26549 1244.98971
1.83960 1244.26623 1247.61191
1.84320 1244.26706 1248.20267
1.84680 1244.26799 1249.08296
1.85040 1244.26901 1247.84074
1.85400 1244.27015 1244.65918
1.85760 1244.27139 1246.95382
1.86120 1244.27274 1246.81534
1.86480 1244.27421 1245.83081
1.86840 1244.27580 1247.19932
1.87200 1244.27753 1247.17959
1.87560 1244.27939 1246.84112
1.87920 1244.28138 1249.42946
1.88280 1244.28353 1248.47290
1.88640 1244.28583 1246.98366
1.89000 1244.28829 1249.13052
1.89360 1244.29093 1245.06162
1.89720 1244.29373 1246.16449
1.90080 1244.29673 1244.94555
1.90440 1244.29992 1245.12186
1.90800 1244.30331 1245.92370
1.91160 1244.30692 1244.48895
1.91520 1244.31076 1245.67348
1.91880 1244.31484 1247.28839
1.92240 1244.31916 1245.64818
1.92600 1244.32375 1244.93282
1.92960 1244.32862 1246.40259
1.93320 1244.33379 1247.68366
1.93680 1244.33926 1245.84601
1.94040 1244.34506 1244.91088
1.94400 1244.35121 1245.83690
1.94760 1244.35773 1245.23146
1.95120 1244.36463 1247.61179
1.95480 1244.37194 1244.70681
1.95840 1244.37970 1245.06458
1.96200 1244.38791 1241.37469
1.96560 1244.39662 1242.32949
1.96920 1244.40585 1245.45754
1.97280 1244.41564 1245.29711
1.97640 1244.42602 1244.21847
1.98000 1244.43704 1246.49678
1.98360 1244.44873 1246.03523
1.98720 1244.46115 1246.79724
1.99080 1244.47434 1245.68017
1.99440 1244.48837 1244.66285
1.99800 1244.50328 1244.24604
2.00160 1244.51915 1244.20063
2.00520 1244.53605 1241.55452
2.00880 1244.55406 1244.47764
2.01240 1244.57326 1245.13738
2.01600 1244.59375 1246.49597
2.01960 1244.61564 1247.53963
2.02320 1244.63904 1245.52897
2.02680 1244.66408 1247.49627
2.03040 1244.69091 1246.58082
2.03400 1244.71967 1244.20476
2.03760 1244.75056 1244.41930
2.04120 1244.78376 1247.84580
2.04480 1244.81949 1244.73871
2.04840 1244.85801 1248.07541
2.05200 1244.89959 1247.61223
2.05560 1244.94454 1245.36770
2.05920 1244.99322 1247.16184
2.06280 1245.04603 1245.26817
2.06640 1245.10342 1248.87496
2.07000 1245.16592 1245.98288
2.07360 1245.23413 1244.92031
2.07720 1245.30872 1245.72928
2.08080 1245.39050 1247.20594
2.08440 1245.48039 1250.29180
2.08800 1245.57945 1252.70950
2.09160 1245.68894 1251.90788
2.09520 1245.81034 1249.35740
2.09880 1245.94537 1249.92204
2.10240 1246.09612 1250.41325
2.10600 1246.26506 1251.17310
2.10960 1246.45515 1251.20277
2.11320 1246.67001 1252.60809
2.11680 1246.91403 1247.21020
2.12040 1247.19262 1253.27171
2.12400 1247.51249 1253.95196
2.12760 1247.88211 1255.81862
2.13120 1248.31236 1255.12925
2.13480 1248.81794 1256.32165
2.13840 1249.42041 1259.32153
2.14200 1250.15583 1261.32093
2.14560 1251.09318 1267.41632
2.14920 1252.37646 1273.55645
2.15280 1254.31107 1278.70463
2.15640 1257.51965 1287.73170
2.16000 1263.17832 1303.54374
2.16360 1273.29339 1323.71599
2.16720 1290.87976 1344.60293
2.17080 1319.78659 1376.21243
2.17440 1363.87681 1417.99531
2.17800 1425.42937 1467.00314
2.18160 1503.04158 1527.65868
2.18520 1589.81633 1592.12326
2.18880 1672.92473 1651.77705
2.19240 1735.49038 1696.41113
2.19600 1761.31799 1715.57795
2.19960 1742.13143 1704.29092
2.20320 1683.15899 1656.18799
2.20680 1600.36482 1590.59002
2.21040 1511.84169 1513.07694
2.21400 1431.60351 1440.03107
2.21760 1367.47392 1374.35228
2.22120 1321.43322 1328.38841
2.22480 1291.36345 1298.23286
2.22840 1273.25462 1283.47982
2.23200 1262.99967 1272.69635
2.23560 1257.36413 1265.87015
2.23920 1254.21371 1262.76831
2.24280 1252.32195 1258.67573
2.24640 1251.05838 1254.99719
2.25000 1250.12454 1253.94823
2.25360 1249.38446 1250.22759
2.25720 1248.77421 1250.59632
2.26080 1248.26019 1248.69944
2.26440 1247.82173 1250.81932
2.26800 1247.44438 1246.83011
2.27160 1247.11724 1246.95869
2.27520 1246.83180 1248.17231
2.27880 1246.58128 1246.13604
2.28240 1246.36020 1246.66273
2.28600 1246.16412 1246.03000
2.28960 1245.98940 1246.04082
2.29320 1245.83303 1248.53457
2.29680 1245.69252 1244.96799
2.30040 1245.56576 1248.47879
2.30400 1245.45101 1246.28918
2.30760 1245.34677 1246.85066
2.31120 1245.25179 1249.07106
2.31480 1245.16497 1245.79707
2.31840 1245.08539 1244.11908
2.32200 1245.01226 1243.36236
2.32560 1244.94487 1243.15210
2.32920 1244.88262 1244.89760
2.33280 1244.82500 1245.14138
2.33640 1244.77153 1242.63275
2.34000 1244.72181 1241.40839
2.34360 1244.67549 1240.75539
2.34720 1244.63224 1241.64423
2.35080 1244.59180 1242.46909
2.35440 1244.55391 1245.19101
2.35800 1244.51834 1242.50677
2.36160 1244.48491 1240.44382
2.36520 1244.45343 1243.95328
2.36880 1244.42375 1240.61808
2.37240 1244.39572 1242.13287
2.37600 1244.36920 1243.13594
2.37960 1244.34409 1245.18423
2.38320 1244.32028 1242.49400
2.38680 1244.29767 1242.00264
2.39040 1244.27617 1241.75051
2.39400 1244.25571 1241.30419
2.39760 1244.23621 1238.38837
2.40120 1244.21760 1239.83960
2.40480 1244.19983 1240.60668
2.40840 1244.18283 1240.18838
2.41200 1244.16657 1240.49443
2.41560 1244.15098 1240.69191
2.41920 1244.13603 1240.45061
2.42280 1244.12167 1240.82386
2.42640 1244.10788 1240.71771
2.43000 1244.09461 1239.63353
2.43360 1244.08184 1239.59862
2.43720 1244.06953 1241.15545
2.44080 1244.05767 1239.09652
2.44440 1244.04621 1236.27603
2.44800 1244.03514 1240.70234
2.45160 1244.02445 1242.70167
2.45520 1244.01410 1237.90561
2.45880 1244.00408 1240.16018
2.46240 1243.99437 1239.25056
2.46600 1243.98496 1238.34111
2.46960 1243.97582 1240.63114
2.47320 1243.96695 1236.60173
2.47680 1243.95834 1236.74906
2.48040 1243.94996 1238.01988
2.48400 1243.94181 1234.34347
2.48760 1243.93387 1234.04867
2.49120 1243.92615 1237.72146
2.49480 1243.91861 1237.06162
2.49840 1243.91127 1237.70950
2.50200 1243.90410 1239.82834
2.50560 1243.89710 1239.13164
2.50920 1243.89027 1241.83449
2.51280 1243.88359 1242.98978
2.51640 1243.87705 1239.62686
2.52000 1243.87066 1240.59065
2.52360 1243.86440 1239.52834
2.52720 1243.85828 1238.07552
2.53080 1243.85227 1242.09869
2.53440 1243.84639 1243.70337
2.53800 1243.84062 1241.49926
2.54160 1243.83495 1239.13465
2.54520 1243.82940 1240.28618
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