#------------------------------------------------------------------------------
#$Date: 2019-11-14 14:41:25 +0200 (Thu, 14 Nov 2019) $
#$Revision: 227795 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/51/7235100.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_7235100
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         690.77
_chemical_name_common
;
S-naproxen L-proline 1:1 cocrystal, polymorph II
;
_chemical_name_systematic
'(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid; (2S)-pyrrolidin-1-ium-2-carboxylate, polymorph II'
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_update_record
;
2018-08-08 deposited with the CCDC.
2018-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.052(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.2991(7)
_cell_length_b                   5.8654(3)
_cell_length_c                   18.6876(9)
_cell_measurement_temperature    295
_cell_volume                     1759.12(15)
_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     0.776188
_diffrn_source                   synchrotron
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_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        33.0012
_pd_meas_2theta_range_min        2.1492
_pd_meas_number_of_points        8571
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0036
_pd_proc_2theta_range_max        33.0012
_pd_proc_2theta_range_min        2.1492
_pd_proc_ls_prof_R_factor        7.433
_pd_proc_ls_prof_wR_expected     0.394
_pd_proc_ls_prof_wR_factor       8.797
_pd_proc_wavelength              0.776188
_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   22.30
_refine_ls_R_I_factor            16.66
_refine_ls_shift/su_max          0.001
_cod_data_source_file            c8ce01338a2.cif
_cod_data_source_block           S-nprx-L-pro-pol-II
_cod_original_cell_volume        1759.12(14)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7235100
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y+1/2, -z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 0.4132253 0.8815808 0.3264186 1 5.2(9)
O2 O 0.3815322 0.7681073 0.2725972 1 5.2(9)
O3 O 0.426872 1.09572527 0.3285084 1 5.2(9)
N4 N 0.4306089 0.4947677 0.3836366 1 5.2(9)
H5 H 0.4314883 0.4230187 0.4257283 1 6.3(11)
H6 H 0.3825784 0.459298 0.355283 1 6.3(11)
C7 C 0.4387236 0.7503615 0.3981061 1 5.2(9)
H8 H 0.4055678 0.7977525 0.4345082 1 6.3(11)
C9 C 0.53352 0.77109 0.42433 1 5.2(9)
H10 H 0.5428686 0.7072262 0.4729548 1 6.3(11)
H11 H 0.5536838 0.92655786 0.4237532 1 6.3(11)
C12 C 0.5701461 0.6138374 0.3722727 1 5.2(9)
H13 H 0.6250754 0.5496052 0.3885385 1 6.3(11)
H14 H 0.5744445 0.7044736 0.3296679 1 6.3(11)
C15 C 0.5041637 0.4246145 0.351945 1 5.2(9)
H16 H 0.4878187 0.3876927 0.300847 1 6.3(11)
H17 H 0.5290842 0.2905682 0.3773278 1 6.3(11)
C1a C 0.4169247 0.7046517 0.08520564 1 5.9(8)
O2a O 0.4605275 0.8184751 0.1363002 1 5.9(8)
O3a O 0.3648913 0.7815361 0.03449704 1 5.9(8)
N4a N 0.4059701 0.3457807 0.1554064 1 5.9(8)
H5a H 0.4415798 0.2349025 0.1718639 1 7.0(10)
H6a H 0.4108739 0.44758211 0.1912169 1 7.0(10)
C7a C 0.4302503 0.44499206 0.0866116 1 5.9(8)
H8a H 0.4902547 0.42993547 0.08724841 1 7.0(10)
C9a C 0.38418 0.32184 0.02694 1 5.9(8)
H10a H 0.4132756 0.1878027 0.01404872 1 7.0(10)
H11a H 0.375999 0.41021058 -0.01761318 1 7.0(10)
C12a C 0.3018637 0.2530446 0.05023065 1 5.9(8)
H13a H 0.2869596 0.103846 0.02959076 1 7.0(10)
H14a H 0.2548376 0.3536792 0.03497672 1 7.0(10)
C15a C 0.3220084 0.2428774 0.134134 1 5.9(8)
H16a H 0.2802501 0.3343764 0.1519306 1 7.0(10)
H17a H 0.3227415 0.0890429 0.153286 1 7.0(10)
C1b C 1.096738 0.3217831 0.01142655 1 3.7(6)
O2b O 1.10121 0.1833438 0.07705142 1 3.7(6)
C3b C 1.029418 0.1180806 0.09867653 1 3.7(6)
C4b C 1.021105 -0.0988843 0.1274233 1 3.7(6)
C5b C 0.9500231 -0.1624172 0.1506106 1 3.7(6)
C6b C 0.8831824 -0.0080585 0.1463015 1 3.7(6)
C7b C 0.8126864 -0.0654109 0.1770386 1 3.7(6)
C8b C 0.7498079 0.0877478 0.175797 1 3.7(6)
C9b C 0.7540465 0.2983122 0.1428622 1 3.7(6)
C10b C 0.8226778 0.3546087 0.1134572 1 3.7(6)
C11b C 0.8884529 0.1980583 0.1160271 1 3.7(6)
C12b C 0.9629871 0.2635 0.09081751 1 3.7(6)
C13b C 0.6764387 0.0316794 0.2132286 1 3.7(6)
C14b C 0.7024876 -0.1245599 0.2821946 1 3.7(6)
C15b C 0.6174159 -0.0892784 0.157315 1 3.7(6)
O16b O 0.5971448 -0.2908183 0.1773545 1 3.7(6)
O17b O 0.5887986 -0.0171334 0.09812566 1 3.7(6)
H18b H 1.067204 -0.1949545 0.1346553 1 4.5(7)
H19b H 0.9447374 -0.309725 0.1676478 1 4.5(7)
H20b H 0.8083437 -0.2099026 0.1965264 1 4.5(7)
H21b H 0.7106856 0.40220544 0.1414178 1 4.5(7)
H22b H 0.8247506 0.493948109 0.09009197 1 4.5(7)
H23b H 0.9682466 0.41024572 0.07332017 1 4.5(7)
H24b H 0.6498681 0.1714858 0.2266156 1 4.5(7)
H25b H 1.03993 0.3648293 -0.005954015 1 4.5(7)
H26b H 1.130021 0.45645786 0.02242726 1 4.5(7)
H27b H 1.117371 0.2353328 -0.02529161 1 4.5(7)
H28b H 0.7484471 -0.056131 0.3140868 1 4.5(7)
H29b H 0.6560784 -0.1415596 0.3070982 1 4.5(7)
H30b H 0.7197056 -0.2710515 0.2673152 1 4.5(7)
H31b H 0.550604 -0.2942984 0.1883433 1 4.5(7)
C1c C 0.702701 0.4223105 0.5082918 1 2.9(5)
O2c O 0.7324021 0.5582845 0.4524103 1 2.9(5)
C3c C 0.7986271 0.4828179 0.4239559 1 2.9(5)
C4c C 0.7951211 0.2775901 0.3855527 1 2.9(5)
C5c C 0.8606705 0.2044571 0.3557215 1 2.9(5)
C6c C 0.93390327 0.3361255 0.3632094 1 2.9(5)
C7c C 0.998744208 0.2723121 0.3261014 1 2.9(5)
C8c C 1.06769977 0.4056434 0.3304272 1 2.9(5)
C9c C 1.07535939 0.601004 0.3728919 1 2.9(5)
C10c C 1.01202514 0.6645555 0.4081743 1 2.9(5)
C11c C 0.93998333 0.5292233 0.4025479 1 2.9(5)
C12c C 0.8712187 0.6044099 0.434637 1 2.9(5)
C13c C 1.1353174 0.3441513 0.2868943 1 2.9(5)
C14c C 1.19691 0.1568614 0.3258804 1 2.9(5)
C15c C 1.1809955 0.5590115 0.2826112 1 2.9(5)
O16c O 1.1738209 0.6926089 0.2263553 1 2.9(5)
O17c O 1.2283549 0.6058973 0.3380038 1 2.9(5)
H18c H 0.7449574 0.1982993 0.3767675 1 3.5(6)
H19c H 0.8580197 0.0644069 0.3320972 1 3.5(6)
H20c H 0.991916067 0.1468536 0.2952012 1 3.5(6)
H21c H 1.1229375 0.6907687 0.3764905 1 3.5(6)
H22c H 1.01775237 0.7935721 0.4375533 1 3.5(6)
H23c H 0.873917 0.7435725 0.4587845 1 3.5(6)
H24c H 1.1106503 0.2941532 0.2378065 1 3.5(6)
H25c H 0.6635458 0.3106728 0.485584 1 3.5(6)
H26c H 0.7490107 0.3467848 0.5375975 1 3.5(6)
H27c H 0.6760027 0.5201179 0.5384454 1 3.5(6)
H28c H 1.1655957 0.0274402 0.3374132 1 3.5(6)
H29c H 1.2344904 0.1110607 0.2943089 1 3.5(6)
H30c H 1.2276504 0.2177852 0.3702636 1 3.5(6)
H31c H 1.2189076 0.7379938 0.2182788 1 3.5(6)
loop_
_pd_proc_2theta_corrected
_pd_calc_intensity_total
_pd_proc_intensity_total
2.14920 93.93468 93.93729
2.15280 93.97622 94.11651
2.15640 94.01779 93.92063
2.16000 94.05941 94.36558
2.16360 94.10105 94.25272
2.16720 94.14274 94.66208
2.17080 94.18448 94.53873
2.17440 94.22625 94.82017
2.17800 94.26808 94.45862
2.18160 94.30995 94.70284
2.18520 94.35188 94.92171
2.18880 94.39386 95.07130
2.19240 94.43590 95.25528
2.19600 94.47801 95.08488
2.19960 94.52018 95.41411
2.20320 94.56243 95.50292
2.20680 94.60475 94.86716
2.21040 94.64716 95.04506
2.21400 94.68965 95.20842
2.21760 94.73224 95.06178
2.22120 94.77493 95.54975
2.22480 94.81772 95.35902
2.22840 94.86064 95.32242
2.23200 94.90367 95.77154
2.23560 94.94684 96.14916
2.23920 94.99016 96.27677
2.24280 95.03363 95.38384
2.24640 95.07727 95.81181
2.25000 95.12109 95.87866
2.25360 95.16511 95.96834
2.25720 95.20934 96.03878
2.26080 95.25381 96.07764
2.26440 95.29853 96.42713
2.26800 95.34354 96.64081
2.27160 95.38884 96.16544
2.27520 95.43448 96.31566
2.27880 95.48049 96.78487
2.28240 95.52691 97.14048
2.28600 95.57377 97.06704
2.28960 95.62112 96.92226
2.29320 95.66902 97.05229
2.29680 95.71754 96.93647
2.30040 95.76673 97.20945
2.30400 95.81669 97.30676
2.30760 95.86751 97.61296
2.31120 95.91930 97.50042
2.31480 95.97220 97.69338
2.31840 96.02638 97.97003
2.32200 96.08209 97.88461
2.32560 96.13967 97.94898
2.32920 96.19967 97.77020
2.33280 96.26300 98.28081
2.33640 96.33119 98.67147
2.34000 96.40695 98.86512
2.34360 96.49486 98.53526
2.34720 96.60267 98.79823
2.35080 96.74309 99.43511
2.35440 96.93632 99.69577
2.35800 97.21338 99.81683
2.36160 97.62018 100.49162
2.36520 98.22189 101.10821
2.36880 99.10702 101.36432
2.37240 100.38985 101.27639
2.37600 102.20963 102.34825
2.37960 104.72440 103.25576
2.38320 108.09735 104.64452
2.38680 112.47453 106.93815
2.39040 117.95404 109.67307
2.39400 124.54955 113.29374
2.39760 132.15398 118.73428
2.40120 140.51172 125.78174
2.40480 149.20896 135.29810
2.40840 157.68981 145.91094
2.41200 165.30180 157.24863
2.41560 171.36840 167.64100
2.41920 175.28101 174.43989
2.42280 176.59830 175.84159
2.42640 175.13563 172.43393
2.43000 171.01778 163.61048
2.43360 164.66613 152.78520
2.43720 156.71630 139.99177
2.44080 147.89872 127.90502
2.44440 138.92382 117.90309
2.44800 130.39485 111.23413
2.45160 122.75454 106.42575
2.45520 116.26558 104.25139
2.45880 111.02100 102.29508
2.46240 106.97674 101.82660
2.46600 103.99554 101.09825
2.46960 101.89174 100.50929
2.47320 100.46879 100.48494
2.47680 99.54557 100.37272
2.48040 98.97081 100.35204
2.48400 98.62780 99.94027
2.48760 98.43235 100.31683
2.49120 98.32728 100.34652
2.49480 98.27579 100.00067
2.49840 98.25537 99.97058
2.50200 98.25283 99.94096
2.50560 98.26074 99.91592
2.50920 98.27501 99.82126
2.51280 98.29345 100.00470
2.51640 98.31485 100.03524
2.52000 98.33852 99.93662
2.52360 98.36403 100.63936
2.52720 98.39110 100.45375
2.53080 98.41953 99.89427
2.53440 98.44914 100.07543
2.53800 98.47979 100.32175
2.54160 98.51137 100.79863
2.54520 98.54379 100.61435
2.54880 98.57695 100.58580
2.55240 98.61078 100.36677
2.55600 98.64522 100.44330
2.55960 98.68021 100.36463
2.56320 98.71571 100.51924
2.56680 98.75167 100.73292
2.57040 98.78806 100.66137
2.57400 98.82486 100.76394
2.57760 98.86200 101.08535
2.58120 98.89948 101.03992
2.58480 98.93727 101.56685
2.58840 98.97536 101.14286
2.59200 99.01374 100.86170
2.59560 99.05239 101.22794
2.59920 99.09130 100.83350
2.60280 99.13045 101.03691
2.60640 99.16986 100.93779
2.61000 99.20950 101.13843
2.61360 99.24937 101.06921
2.61720 99.28948 101.04755
2.62080 99.32982 101.18309
2.62440 99.37040 101.77000
2.62800 99.41122 101.91694
2.63160 99.45229 101.63653
2.63520 99.49361 101.48690
2.63880 99.53520 101.82196
2.64240 99.57707 102.19549
2.64600 99.61924 102.11807
2.64960 99.66173 101.91269
2.65320 99.70456 102.33237
2.65680 99.74776 102.51036
2.66040 99.79137 102.22181
2.66400 99.83542 102.80465
2.66760 99.87996 102.53169
2.67120 99.92506 102.55896
2.67480 99.97077 102.67539
2.67840 100.01718 102.87645
2.68200 100.06441 102.94681
2.68560 100.11263 103.33087
2.68920 100.16207 103.27345
2.69280 100.21314 103.69746
2.69640 100.26656 103.51686
2.70000 100.32357 103.85442
2.70360 100.38639 104.59442
2.70720 100.45886 104.47877
2.71080 100.54750 104.58137
2.71440 100.66296 104.87815
2.71800 100.82202 105.33299
2.72160 101.04988 106.21365
2.72520 101.38270 106.50724
2.72880 101.86950 107.17592
2.73240 102.57281 108.68080
2.73600 103.56656 110.03196
2.73960 104.93011 111.98506
2.74320 106.73732 114.15850
2.74680 109.04064 118.21374
2.75040 111.85165 123.90210
2.75400 115.12130 133.94832
2.75760 118.72493 148.27419
2.76120 122.45769 167.57803
2.76480 126.04485 191.08071
2.76840 129.16855 216.49560
2.77200 131.50906 241.57160
2.77560 132.79578 255.83206
2.77920 132.86081 259.50847
2.78280 131.68209 249.08339
2.78640 129.39710 228.99831
2.79000 126.27374 201.45983
2.79360 122.65014 172.98861
2.79720 118.87013 149.18188
2.80080 115.23295 131.49962
2.80440 111.96205 121.33960
2.80800 109.19239 114.93602
2.81160 106.97429 111.40318
2.81520 105.28949 109.67328
2.81880 104.07376 108.59715
2.82240 103.23985 107.43271
2.82600 102.69656 106.80960
2.82960 102.36146 106.41007
2.83320 102.16752 105.66106
2.83680 102.06454 105.45495
2.84040 102.01760 105.43536
2.84400 102.00385 104.76195
2.84760 102.00921 105.14994
2.85120 102.02542 105.39640
2.85480 102.04786 105.18571
2.85840 102.07400 105.11354
2.86200 102.10253 105.20828
2.86560 102.13270 104.76210
2.86920 102.16413 104.23860
2.87280 102.19657 104.33741
2.87640 102.22985 104.53432
2.88000 102.26386 104.79335
2.88360 102.29849 104.36763
2.88720 102.33368 104.16863
2.89080 102.36935 104.21606
2.89440 102.40546 104.28109
2.89800 102.44194 104.65557
2.90160 102.47876 104.94946
2.90520 102.51589 104.93352
2.90880 102.55329 105.00811
2.91240 102.59094 104.65680
2.91600 102.62881 104.46718
2.91960 102.66688 104.64439
2.92320 102.70513 104.74163
2.92680 102.74354 104.92183
2.93040 102.78211 104.88453
2.93400 102.82081 104.68790
2.93760 102.85963 105.29527
2.94120 102.89858 105.04879
2.94480 102.93762 104.94280
2.94840 102.97677 105.21371
2.95200 103.01600 105.11403
2.95560 103.05532 104.95392
2.95920 103.09471 105.12024
2.96280 103.13418 104.66663
2.96640 103.17371 105.06957
2.97000 103.21330 105.23816
2.97360 103.25295 105.53777
2.97720 103.29265 105.62385
2.98080 103.33240 105.52406
2.98440 103.37220 105.57899
2.98800 103.41204 105.97067
2.99160 103.45192 105.86716
2.99520 103.49184 105.71859
2.99880 103.53179 105.38851
3.00240 103.57178 105.44325
3.00600 103.61180 105.33334
3.00960 103.65185 105.28935
3.01320 103.69193 105.11754
3.01680 103.73204 105.17769
3.02040 103.77217 105.65058
3.02400 103.81232 105.91661
3.02760 103.85250 105.95772
3.03120 103.89270 106.24171
3.03480 103.93292 105.50381
3.03840 103.97316 106.04873
3.04200 104.01341 105.80486
3.04560 104.05369 106.56234
3.04920 104.09398 105.79692
3.05280 104.13429 105.76316
3.05640 104.17462 106.62100
3.06000 104.21496 106.28417
3.06360 104.25531 106.16359
3.06720 104.29568 106.23245
3.07080 104.33606 106.30884
3.07440 104.37645 106.62174
3.07800 104.41686 106.41688
3.08160 104.45728 106.38724
3.08520 104.49771 106.66831
3.08880 104.53815 106.65948
3.09240 104.57861 106.62055
3.09600 104.61907 106.44892
3.09960 104.65955 107.11983
3.10320 104.70003 107.07007
3.10680 104.74053 106.98141
3.11040 104.78103 106.20200
3.11400 104.82155 106.58195
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