#------------------------------------------------------------------------------
#$Date: 2019-11-14 13:41:25 +0100 (jue 14 de nov de 2019) $
#$Revision: 227795 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/51/7235104.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_7235104
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 NO2)'
_chemical_formula_sum            'C38 H46 N2 O10'
_chemical_formula_weight         690.77
_chemical_name_common
;
RS-naproxen L-proline 1:1 cocrystal, polymorph III
;
_chemical_name_systematic
'(2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid bis((2S)-pyrrolidin-1-ium-2-carboxylate), polymorph III'
_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                 95.041(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.705(2)
_cell_length_b                   5.7631(8)
_cell_length_c                   25.000(5)
_cell_measurement_temperature    402
_cell_volume                     1823.4(5)
_computing_structure_refinement  'TOPAS V5'
_computing_structure_solution    FOX
_diffrn_ambient_temperature      402
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_type            'PILATUS 2M'
_diffrn_measurement_device_type  PILATUS@SNBL
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.78487
_diffrn_source                   synchrotron
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       powder
_pd_char_colour                  colourless
_pd_instr_location
; 
BM1 beamline, The Swiss-Norwegian Beamlines (SNBL) at 
European Synchrotron Radiation Facility (ESRF), Grenoble, France
;
_pd_meas_2theta_range_inc        0.0155
_pd_meas_2theta_range_max        37.00238
_pd_meas_2theta_range_min        1.29466
_pd_meas_number_of_points        2304
_pd_meas_scan_method             fixed
_pd_proc_2theta_range_inc        0.0155
_pd_proc_2theta_range_max        37.00238
_pd_proc_2theta_range_min        1.29466
_pd_proc_ls_prof_R_factor        4.939
_pd_proc_ls_prof_wR_expected     0.110
_pd_proc_ls_prof_wR_factor       6.851
_pd_proc_wavelength              0.78487
_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   62.48
_refine_ls_R_I_factor            7.117
_refine_ls_shift/su_max          0.001
_cod_data_source_file            c8ce01338a2.cif
_cod_data_source_block           RS-L-1-1-pol-III
_cod_original_cell_volume        1823.4(6)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7235104
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, 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 2 0.021349 0.4819493 0.1742777 1 15
O2a O 2 0.1073453 0.5430457 0.1980794 1 15
O3a O 2 -0.03255204 0.3010969 0.1839931 1 15
N4a N 2 0.00148578 0.8924034 0.1422364 1 15
H5a H 2 0.05041581 0.8957703 0.1699797 1 18
H6a H 2 -0.05595587 0.9747548 0.1475069 1 18
C7a C 2 -0.02485316 0.6399956 0.1285079 1 15
H8a H 2 -0.1014018 0.6163987 0.1227648 1 18
C9a C 2 0.0303 0.58173 0.07274 1 15
H10a H 2 0.06985159 0.4382699 0.07780022 1 18
H11a H 2 -0.026491 0.581765 0.04414764 1 18
C12a C 2 0.1059795 0.7877712 0.0693237 1 15
H13a H 2 0.172446 0.7485313 0.08936472 1 18
H14a H 2 0.115933 0.825497 0.03229263 1 18
C15a C 2 0.05097665 0.9919808 0.09572556 1 15
H16a H 2 0.09895052 1.116783 0.1072447 1 18
H17a H 2 -0.003800839 1.054938 0.07034766 1 18
C1 C 2 1.072192 0.9775339 0.600451 1 15
O2 O 2 1.094561 1.13596 0.5672795 1 15
O3 O 2 1.132103 0.8966944 0.6381252 1 15
N4 N 2 0.9623312 0.6406397 0.5655419 1 15
H5 H 2 0.9499794 0.6610822 0.530262 1 18
H6 H 2 1.027282 0.5816884 0.567186 1 18
C7 C 2 0.9598197 0.8764356 0.5930831 1 15
H8 H 2 0.9066572 0.9782285 0.5745312 1 18
C9 C 2 0.93105 0.78215 0.65171 1 15
H10 H 2 0.9049642 0.9186773 0.6689979 1 18
H11 H 2 0.9946414 0.7003052 0.6651874 1 18
C12 C 2 0.8393141 0.6179699 0.6341632 1 15
H13 H 2 0.7740655 0.7053948 0.6283782 1 18
H14 H 2 0.8353148 0.4988403 0.6613188 1 18
C15 C 2 0.8699357 0.5074364 0.5813586 1 15
H16 H 2 0.8101627 0.5252194 0.5547509 1 18
H17 H 2 0.8881658 0.3440952 0.583731 1 18
O1c O 2 0.7650036 1.21266 0.5003272 1 8.64745
O2c O 2 0.3758212 0.919505 0.2179819 1 8.64745
O3c O 2 0.3114791 0.5711961 0.2250735 1 8.64745
C4c C 2 0.5228934 0.9265726 0.3994708 1 8.64745
C5c C 2 0.4330173 0.8411474 0.368399 1 8.64745
C6c C 2 0.5616204 0.8097562 0.4466142 1 8.64745
C7c C 2 0.5682055 1.126209 0.3857563 1 8.64745
C8c C 2 0.3925408 0.9601012 0.324312 1 8.64745
C9c C 2 0.641426 0.9039027 0.4792898 1 8.64745
C10c C 2 0.6531387 1.223457 0.4198915 1 8.64745
C11c C 2 0.5276068 1.246585 0.3395529 1 8.64745
C12c C 2 0.4411818 1.162084 0.3090578 1 8.64745
C13c C 2 0.2916134 0.8761222 0.2928595 1 8.64745
C14c C 2 0.6867759 1.11616 0.4670421 1 8.64745
C15c C 2 0.3275683 0.7813137 0.2428648 1 8.64745
C16c C 2 0.2431431 0.6566954 0.3193895 1 8.64745
C17c C 2 0.81839 1.07122 0.54304 1 8.64745
H18c H 2 0.4032895 0.7002503 0.3771903 1 10.37694
H19c H 2 0.53458 0.6651185 0.4546114 1 10.37694
H20c H 2 0.6600356 0.8331393 0.5121987 1 10.37694
H21c H 2 0.6780438 1.370642 0.412422 1 10.37694
H22c H 2 0.5612412 1.379873 0.3288145 1 10.37694
H23c H 2 0.4140607 1.242214 0.2786211 1 10.37694
H24c H 2 0.2429628 1.005712 0.2845519 1 10.37694
H25c H 2 0.2041656 0.7051025 0.3486441 1 10.37694
H26c H 2 0.1966953 0.577218 0.2931076 1 10.37694
H27c H 2 0.2990389 0.5540844 0.3325798 1 10.37694
H28c H 2 0.2676261 0.5650515 0.1990109 1 10.37694
H29c H 2 0.7770051 1.068804 0.5733685 1 10.37694
H30c H 2 0.82784 0.9165694 0.53002 1 10.37694
H31c H 2 0.8866688 1.136064 0.5535991 1 10.37694
C1b C 2 0.70933 -0.54224 1.01123 1 15
O2b O 2 0.6996009 -0.3223137 0.9820673 1 15
C3b C 2 0.6150112 -0.287843 0.9458271 1 15
C4b C 2 0.5316348 -0.4466676 0.9403795 1 15
C5b C 2 0.4459548 -0.409794 0.9049758 1 15
C6b C 2 0.4398446 -0.208264 0.8730161 1 15
C7b C 2 0.3463661 -0.1579466 0.8402737 1 15
C8b C 2 0.3385935 0.04229099 0.8114108 1 15
C9b C 2 0.4234968 0.1941797 0.813031 1 15
C10b C 2 0.5137365 0.1468576 0.8452957 1 15
C11b C 2 0.5210284 -0.05784436 0.8759942 1 15
C12b C 2 0.6117547 -0.09861395 0.9128194 1 15
C13b C 2 0.2353504 0.1037185 0.7788871 1 15
C14b C 2 0.2033908 0.3657147 0.7860975 1 15
C15b C 2 0.2551517 0.04987845 0.7230524 1 15
O16b O 2 0.2039681 0.1832777 0.6877975 1 15
O17b O 2 0.3121524 -0.1003908 0.7091244 1 15
H18b H 2 0.5327795 -0.5720117 0.9638525 1 18
H19b H 2 0.3927215 -0.5207583 0.9007842 1 18
H20b H 2 0.2911535 -0.2644223 0.8374154 1 18
H21b H 2 0.4185063 0.3300462 0.7928965 1 18
H22b H 2 0.5712704 0.2467973 0.8456787 1 18
H23b H 2 0.6655968 0.01101079 0.9167371 1 18
H24b H 2 0.1779943 0.002602922 0.7885833 1 18
H25b H 2 0.6787339 -0.5269693 1.044825 1 18
H26b H 2 0.7826361 -0.5825382 1.017841 1 18
H27b H 2 0.6730174 -0.6618289 0.9902012 1 18
H28b H 2 0.2621794 0.463854 0.7799454 1 18
H29b H 2 0.1839258 0.3896053 0.8219316 1 18
H30b H 2 0.1445965 0.4033004 0.7608085 1 18
H31b H 2 0.1822116 0.1135496 0.660441 1 18
loop_
_pd_proc_2theta_corrected
_pd_calc_intensity_total
_pd_proc_intensity_total
1.29466 1985.82037 1907.61400
1.31016 1991.71405 1936.45300
1.32567 1997.63076 1945.06700
1.34117 2003.57368 1972.59300
1.35668 2009.54617 1980.85900
1.37218 2016.14094 2005.23300
1.38769 2026.36453 2031.58200
1.40319 2036.63416 2050.68100
1.41870 2046.96423 2077.92300
1.43420 2057.35067 2098.69600
1.44971 2067.81158 2108.17400
1.46521 2078.36109 2095.70200
1.48072 2089.01614 2095.13000
1.49622 2099.80032 2095.89800
1.51173 2110.75387 2104.83000
1.52723 2121.88804 2114.29800
1.54274 2132.88799 2114.52300
1.55824 2142.44101 2127.77200
1.57374 2152.38254 2129.16300
1.58925 2162.82859 2138.14300
1.60475 2173.95028 2147.98700
1.62026 2186.02813 2154.54000
1.63576 2198.95439 2186.41300
1.65127 2216.51785 2219.32800
1.66677 2249.83983 2279.82100
1.68228 2335.71825 2412.24900
1.69778 2571.01405 2630.38800
1.71329 3147.28982 3113.38900
1.72879 4320.26843 4146.40800
1.74430 6233.18155 6110.52500
1.75980 8635.28006 8670.03600
1.77531 10758.42706 11518.22000
1.79081 11629.66590 13196.85000
1.80632 10775.98724 12835.60000
1.82182 8668.32633 10780.61000
1.83733 6279.51990 7955.39600
1.85283 4378.46087 5436.29600
1.86834 3217.27876 3621.10100
1.88384 2653.48667 2807.26000
1.89935 2431.25227 2430.29000
1.91485 2358.77214 2339.37200
1.93036 2338.99007 2307.03600
1.94586 2335.01256 2298.67100
1.96137 2331.87358 2303.70000
1.97687 2329.09945 2300.68300
1.99238 2327.29765 2301.43400
2.00788 2326.17142 2304.31300
2.02339 2325.55080 2302.10900
2.03889 2325.31901 2304.95600
2.05440 2325.39121 2305.11900
2.06990 2325.70437 2308.31400
2.08541 2326.21089 2313.70800
2.10091 2326.87427 2312.06200
2.11641 2327.66631 2313.99800
2.13192 2328.56475 2309.28600
2.14743 2329.55196 2314.37300
2.16293 2331.06896 2321.16200
2.17843 2334.60253 2332.67500
2.19394 2338.18998 2342.58600
2.20945 2341.82367 2348.87700
2.22495 2345.49700 2357.26400
2.24045 2349.20691 2365.11300
2.25596 2352.94643 2369.95600
2.27146 2356.71120 2378.38300
2.28697 2360.49922 2379.59100
2.30247 2364.30779 2383.74100
2.31798 2368.13460 2388.21000
2.33348 2371.97740 2390.27300
2.34899 2375.83498 2395.90400
2.36449 2379.70560 2389.02600
2.38000 2383.58796 2391.82000
2.39550 2387.48093 2395.17400
2.41101 2391.38353 2404.38400
2.42651 2395.29489 2416.77600
2.44202 2399.21424 2414.26900
2.45752 2403.14066 2419.98700
2.47303 2407.07406 2423.59600
2.48853 2411.01366 2429.38600
2.50404 2414.95900 2439.67400
2.51954 2418.90966 2434.76300
2.53505 2422.86528 2437.56400
2.55055 2426.82555 2441.59500
2.56606 2430.79016 2437.69200
2.58156 2434.75861 2446.30000
2.59707 2438.73119 2450.78600
2.61257 2442.70746 2453.10600
2.62808 2446.68723 2461.70200
2.64358 2450.67036 2461.22800
2.65909 2454.65673 2467.38600
2.67459 2458.64623 2477.03900
2.69009 2462.63851 2477.00600
2.70560 2466.63427 2484.10300
2.72111 2470.65514 2483.10900
2.73661 2474.65662 2480.80600
2.75211 2478.66097 2482.07200
2.76762 2482.66817 2480.40100
2.78313 2486.67825 2485.36500
2.79863 2490.69124 2493.19900
2.81413 2494.70692 2496.40100
2.82964 2498.72587 2505.14000
2.84514 2502.74793 2512.04700
2.86065 2506.77320 2516.57300
2.87615 2510.80181 2521.61300
2.89166 2514.83391 2518.86300
2.90716 2518.86969 2520.05900
2.92267 2522.90936 2521.79700
2.93817 2526.95315 2525.55800
2.95368 2531.00110 2531.14800
2.96918 2535.05405 2531.93800
2.98469 2539.11213 2535.14600
3.00019 2543.17576 2537.79300
3.01570 2547.24544 2536.01000
3.03120 2551.32176 2542.73700
3.04671 2555.43147 2541.29200
3.06221 2559.52310 2545.41200
3.07772 2563.62423 2555.47400
3.09322 2567.10343 2559.00900
3.10873 2568.09199 2567.09200
3.12423 2569.12085 2568.92100
3.13974 2570.13790 2565.59500
3.15524 2571.17028 2570.95000
3.17075 2572.22156 2574.35000
3.18625 2573.29461 2577.87900
3.20176 2574.39315 2580.38500
3.21726 2575.52144 2576.43900
3.23277 2576.68488 2577.87100
3.24827 2577.89015 2579.96900
3.26378 2579.14566 2585.05000
3.27928 2580.46210 2590.97200
3.29479 2581.85316 2591.56200
3.31029 2583.33711 2592.17500
3.32579 2584.93742 2593.87000
3.34130 2586.68686 2591.23100
3.35681 2588.63238 2598.78800
3.37231 2590.85525 2601.29200
3.38781 2593.56675 2606.28800
3.40332 2597.33690 2622.59600
3.41882 2604.08322 2648.44300
3.43433 2619.02900 2685.56200
3.44983 2653.71223 2717.74700
3.46534 2727.43090 2759.05600
3.48084 2861.81511 2800.53800
3.49635 3065.90511 2852.77400
3.51185 3319.89861 2918.30500
3.52736 3573.45540 3009.59800
3.54286 3767.79683 3120.74300
3.55837 3875.90704 3258.62100
3.57387 3905.70216 3370.01900
3.58938 3853.49382 3433.50200
3.60488 3698.76778 3403.89900
3.62039 3455.45807 3274.97500
3.63589 3184.93774 3083.10800
3.65140 2951.22822 2909.04400
3.66690 2788.44425 2767.40300
3.68241 2695.87049 2693.77000
3.69791 2653.57413 2662.59300
3.71342 2641.87763 2652.28800
3.72892 2652.58014 2659.55500
3.74443 2691.29728 2667.07000
3.75993 2772.98076 2708.96100
3.77544 2909.42510 2772.89500
3.79094 3090.37810 2868.62200
3.80645 3270.55055 2970.19400
3.82195 3378.86668 3028.98200
3.83746 3359.82945 3033.57800
3.85296 3224.36682 2986.43300
3.86847 3038.32862 2892.70200
3.88397 2868.05789 2801.34000
3.89947 2748.33829 2738.22400
3.91498 2680.74078 2696.98800
3.93049 2649.52503 2677.64600
3.94599 2637.84569 2665.22800
3.96150 2634.99480 2664.48900
3.97700 2636.60908 2665.53200
3.99251 2643.37192 2663.25600
4.00801 2661.54172 2672.54800
4.02351 2705.06985 2686.58100
4.03902 2795.22382 2743.17200
4.05452 2951.14481 2852.94200
4.07003 3169.56552 3016.61700
4.08553 3405.71565 3228.52400
4.10104 3575.98722 3376.72300
4.11654 3598.25939 3410.33800
4.13205 3460.39682 3305.88800
4.14755 3233.22135 3138.56000
4.16306 3005.43998 2942.22600
4.17856 2833.14676 2810.12100
4.19407 2728.74349 2731.57600
4.20957 2676.51825 2700.37300
4.22508 2654.31425 2683.39900
4.24058 2645.90138 2673.03800
4.25609 2642.81091 2670.08600
4.27159 2641.59436 2665.06800
4.28710 2641.08511 2664.02200
4.30260 2640.92064 2666.77700
4.31811 2640.97528 2669.44100
4.33361 2641.19556 2673.02300
4.34912 2641.58569 2671.47600
4.36462 2642.05334 2666.03800
4.38013 2642.56567 2667.13800
4.39563 2643.14192 2660.88900
4.41114 2643.77163 2662.95800
4.42664 2644.44682 2668.02700
4.44215 2645.16177 2673.85300
4.45765 2645.91220 2683.56200
4.47316 2646.73704 2684.77600
4.48866 2647.56283 2681.30300
4.50417 2648.40661 2685.19500
4.51967 2649.28042 2679.98900
4.53517 2650.18542 2677.79900
4.55068 2651.12397 2668.34100
4.56618 2652.10865 2663.68800
4.58169 2653.13221 2665.07800
4.59720 2654.20181 2667.46400
4.61270 2655.33331 2674.45700
4.62820 2656.54265 2676.40600
4.64371 2657.85509 2673.24700
4.65921 2659.31874 2676.33700
4.67472 2661.06090 2672.82300
4.69022 2663.47187 2678.49300
4.70573 2667.70322 2683.65200
4.72123 2676.65584 2685.65800
4.73674 2696.16710 2700.22900
4.75224 2734.95981 2720.27700
4.76775 2800.89359 2762.08000
4.78325 2893.09666 2833.95600
4.79876 2994.14343 2906.04400
4.81426 3070.25427 2961.84200
4.82977 3086.01843 2980.17500
4.84527 3032.77866 2950.35300
4.86078 2938.05038 2884.56200
4.87628 2839.75463 2807.72900
4.89179 2762.80565 2746.43500
4.90729 2714.36984 2709.68700
4.92280 2688.81890 2689.06300
4.93830 2677.18939 2685.71000
4.95381 2672.29654 2683.64700
4.96931 2670.15107 2679.24700
4.98482 2669.03103 2679.88700
5.00032 2668.41390 2678.40500
5.01583 2667.92353 2681.09700
5.03133 2667.58808 2682.88200
5.04684 2667.38558 2681.90100
5.06234 2667.31020 2680.23000
5.07785 2667.38803 2680.49000
5.09335 2667.61977 2675.23300
5.10886 2668.03172 2675.45800
5.12436 2668.79133 2671.13100
5.13987 2670.33807 2669.78500
5.15537 2673.89368 2678.88400
5.17087 2682.31153 2690.42500
5.18638 2700.85480 2711.46300
5.20188 2736.59611 2734.92400
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36.61476 926.13494 935.00590
36.63026 926.20046 936.81440
36.64577 926.27428 935.78270
36.66127 926.33104 935.35080
36.67678 926.35067 936.79080
36.69228 926.32280 937.34630
36.70779 926.24846 937.12900
36.72329 926.13866 939.00880
36.73880 926.01167 939.40800
36.75430 925.88835 940.82710
36.76981 925.78451 941.81590
36.78531 925.70689 940.50460
36.80082 925.65177 940.48290
36.81632 925.61132 941.07900
36.83183 925.57780 942.51390
36.84733 925.54704 942.90900
36.86283 925.51769 943.20460
36.87834 925.49052 943.00110
36.89384 925.47006 942.91170
36.90935 925.46361 942.38170
36.92485 925.47745 941.32500
36.94036 925.51083 937.39280
36.95587 925.55460 935.94570
36.97137 925.59265 939.68430
36.98687 925.60825 940.62610
37.00238 925.58780 940.33430
