#------------------------------------------------------------------------------
#$Date: 2026-05-29 02:18:44 +0200 (Fri 29 de May de 2026) $
#$Revision: 306117 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/20/7252046.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_7252046
loop_
_publ_author_name
'Antonio, Marina'
'Terrestre, Gustavo'
'Barolin, Sebastian Andres'
'Maggio, Ruben Mariano'
_publ_section_title
;
 A novel naproxen potassium dihydrate: Single-crystal structure and
 solid-state characterization of the dihydrate and its anhydrous form with
 improved dissolution properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D6CE00184J
_journal_year                    2026
_chemical_formula_moiety         'C14 H13 K O3'
_chemical_formula_sum            'C14 H13 K O3'
_chemical_formula_weight         268.352
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           expo2.3
_audit_update_record
;
2026-05-13 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                97.16(16)
_cell_angle_beta                 94.52(19)
_cell_angle_gamma                72.74(19)
_cell_formula_units_Z            2
_cell_length_a                   14.24(5)
_cell_length_b                   10.34(4)
_cell_length_c                   6.28(2)
_cell_measurement_temperature    297(2)
_cell_volume                     875(5)
_diffrn_ambient_temperature      297(2)
_diffrn_measurement_device_type
'Bruker D2 Phaser Bragg-Brentano diffractometer'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540590
_exptl_absorpt_coefficient_mu    2.602
_exptl_crystal_density_diffrn    1.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       powder
_pd_meas_2theta_range_max        50.062
_pd_meas_2theta_range_min        5.002
_pd_proc_ls_prof_R_factor        0.33173
_pd_proc_ls_prof_wR_expected     0.03284
_pd_proc_ls_prof_wR_factor       0.41555
_pd_proc_number_of_points        1115
_refine_ls_goodness_of_fit_all   12.65561
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     21
_refine_ls_number_reflns         311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      12.65561
_refine_ls_R_I_factor            0.84350
_reflns_d_resolution_high        13.589
_reflns_d_resolution_low         1.810
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              -5
_reflns_limit_l_max              3
_reflns_limit_l_min              -3
_reflns_number_total             311
_cod_data_source_file            d6ce00184j2.cif
_cod_data_source_block           NAPK_ANH
_cod_database_code               7252046
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
K K1 -0.0164 1.3109 1.1506 0.0127 1.0000 Uiso
O O1 0.4264 0.1544 1.1171 0.0380 1.0000 Uiso
O O2 0.0685 1.0910 0.8953 0.0380 1.0000 Uiso
O O3 0.1262 0.9385 1.1266 0.0380 1.0000 Uiso
C C1 0.3954 0.2853 1.0709 0.0380 1.0000 Uiso
C C2 0.4320 0.3758 1.2142 0.0380 1.0000 Uiso
H H1 0.4749 0.3428 1.3264 0.0456 1.0000 Uiso
C C3 0.4054 0.5121 1.1914 0.0380 1.0000 Uiso
H H2 0.4308 0.5699 1.2871 0.0456 1.0000 Uiso
C C4 0.3392 0.5655 1.0230 0.0380 1.0000 Uiso
C C5 0.3038 0.4748 0.8739 0.0380 1.0000 Uiso
C C6 0.3331 0.3341 0.9043 0.0380 1.0000 Uiso
H H3 0.3093 0.2740 0.8091 0.0456 1.0000 Uiso
C C7 0.3074 0.7059 0.9979 0.0380 1.0000 Uiso
H H4 0.3293 0.7655 1.0975 0.0456 1.0000 Uiso
C C8 0.2456 0.7569 0.8325 0.0380 1.0000 Uiso
C C9 0.2117 0.6637 0.6869 0.0380 1.0000 Uiso
H H5 0.1687 0.6960 0.5743 0.0456 1.0000 Uiso
C C10 0.2403 0.5283 0.7068 0.0380 1.0000 Uiso
H H6 0.2171 0.4701 0.6069 0.0456 1.0000 Uiso
C C11 0.3804 0.1195 1.2892 0.0380 1.0000 Uiso
H H7 0.3945 0.0226 1.2829 0.0456 1.0000 Uiso
H H8 0.3108 0.1588 1.2759 0.0456 1.0000 Uiso
H H9 0.4049 0.1534 1.4235 0.0456 1.0000 Uiso
C C12 0.2096 0.9056 0.7996 0.0380 1.0000 Uiso
H H10 0.1824 0.9128 0.6526 0.0456 1.0000 Uiso
C C13 0.2896 0.9799 0.8286 0.0380 1.0000 Uiso
H H11 0.3075 0.9918 0.9782 0.0456 1.0000 Uiso
H H12 0.2652 1.0670 0.7748 0.0456 1.0000 Uiso
H H13 0.3460 0.9274 0.7517 0.0456 1.0000 Uiso
C C14 0.1279 0.9868 0.9521 0.0380 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K Potassium 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
O2 K1 O3 34.97 . .
O2 K1 O3 51.99 . 2_577
K1 O2 C14 125.90 . .
O3 K1 O3 60.82 . 2_577
K1 O3 K1 119.18 . 2_577
K1 O3 C14 68.17 . .
C1 O1 C11 117.51 . .
O1 C1 C2 114.51 . .
O1 C1 C6 126.37 . .
O1 C11 H7 110.11 . .
O1 C11 H8 109.59 . .
O1 C11 H9 109.33 . .
O2 C14 O3 124.82 . .
O2 C14 C12 118.52 . .
K1 O3 C14 90.54 2_577 .
O3 C14 C12 116.65 . .
C2 C1 C6 119.12 . .
C1 C2 H1 119.31 . .
C1 C2 C3 121.27 . .
C1 C6 C5 121.50 . .
C1 C6 H3 119.05 . .
H1 C2 C3 119.42 . .
C2 C3 H2 119.85 . .
C2 C3 C4 120.63 . .
H2 C3 C4 119.51 . .
C3 C4 C5 118.63 . .
C3 C4 C7 122.40 . .
C5 C4 C7 118.97 . .
C4 C5 C6 118.80 . .
C4 C5 C10 118.03 . .
C4 C7 H4 118.93 . .
C4 C7 C8 122.39 . .
C6 C5 C10 123.15 . .
C5 C6 H3 119.45 . .
C5 C10 C9 121.42 . .
C5 C10 H6 119.10 . .
H4 C7 C8 118.69 . .
C7 C8 C9 117.16 . .
C7 C8 C12 124.24 . .
C9 C8 C12 118.58 . .
C8 C9 H5 118.87 . .
C8 C9 C10 122.01 . .
C8 C12 H10 107.89 . .
C8 C12 C13 114.83 . .
C8 C12 C14 112.52 . .
H5 C9 C10 119.12 . .
C9 C10 H6 119.48 . .
H7 C11 H8 108.76 . .
H7 C11 H9 109.37 . .
H8 C11 H9 109.66 . .
H10 C12 C13 107.04 . .
H10 C12 C14 107.86 . .
C13 C12 C14 106.37 . .
C12 C13 H11 108.77 . .
C12 C13 H12 110.07 . .
C12 C13 H13 109.89 . .
H11 C13 H12 109.69 . .
H11 C13 H13 109.59 . .
H12 C13 H13 108.82 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O2 2.639573 .
K1 O3 3.772798 .
K1 O3 3.601963 2_577
O1 C1 1.353528 .
O1 C11 1.441125 .
O2 C14 1.229385 .
O3 K1 3.601963 2_577
O3 C14 1.263341 .
C1 C2 1.401342 .
C1 C6 1.362044 .
C2 H1 0.924524 .
C2 C3 1.369521 .
C3 H2 0.924196 .
C3 C4 1.411408 .
C4 C5 1.412682 .
C4 C7 1.411977 .
C5 C6 1.422717 .
C5 C10 1.386983 .
C6 H3 0.926291 .
C7 H4 0.925154 .
C7 C8 1.359319 .
C8 C9 1.408425 .
C8 C12 1.504972 .
C9 H5 0.924742 .
C9 C10 1.356225 .
C10 H6 0.925481 .
C11 H7 0.958157 .
C11 H8 0.954603 .
C11 H9 0.952770 .
C12 H10 0.975523 .
C12 C13 1.540969 .
C12 C14 1.539760 .
C13 H11 0.956456 .
C13 H12 0.957135 .
C13 H13 0.954059 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O3 K1 O2 C14 -15.78 . . . .
O3 K1 O2 C14 -107.93 2_577 . . .
O2 K1 O3 K1 -64.40 . . . 2_577
O2 K1 O3 C14 13.35 . . . .
O3 K1 O3 K1 0.00 2_577 . . 2_577
O3 K1 O3 C14 77.75 2_577 . . .
C11 O1 C1 C2 77.28 . . . .
C11 O1 C1 C6 -101.93 . . . .
C1 O1 C11 H7 164.57 . . . .
C1 O1 C11 H8 44.97 . . . .
C1 O1 C11 H9 -75.24 . . . .
K1 O2 C14 O3 34.53 . . . .
K1 O2 C14 C12 -146.94 . . . .
K1 O3 C14 O2 -20.25 . . . .
K1 O3 C14 C12 161.20 . . . .
K1 O3 C14 O2 101.19 2_577 . . .
K1 O3 C14 C12 -77.37 2_577 . . .
O1 C1 C2 H1 1.47 . . . .
O1 C1 C2 C3 -178.41 . . . .
C6 C1 C2 H1 -179.26 . . . .
C6 C1 C2 C3 0.86 . . . .
O1 C1 C6 C5 178.63 . . . .
O1 C1 C6 H3 -1.26 . . . .
C2 C1 C6 C5 -0.55 . . . .
C2 C1 C6 H3 179.56 . . . .
C1 C2 C3 H2 -179.51 . . . .
C1 C2 C3 C4 0.58 . . . .
H1 C2 C3 H2 0.61 . . . .
H1 C2 C3 C4 -179.31 . . . .
C2 C3 C4 C5 -2.28 . . . .
C2 C3 C4 C7 177.95 . . . .
H2 C3 C4 C5 177.80 . . . .
H2 C3 C4 C7 -1.97 . . . .
C3 C4 C5 C6 2.54 . . . .
C3 C4 C5 C10 -178.76 . . . .
C7 C4 C5 C6 -177.68 . . . .
C7 C4 C5 C10 1.02 . . . .
C3 C4 C7 H4 -1.77 . . . .
C3 C4 C7 C8 178.29 . . . .
C5 C4 C7 H4 178.46 . . . .
C5 C4 C7 C8 -1.48 . . . .
C4 C5 C6 C1 -1.17 . . . .
C4 C5 C6 H3 178.72 . . . .
C10 C5 C6 C1 -179.79 . . . .
C10 C5 C6 H3 0.10 . . . .
C4 C5 C10 C9 -0.67 . . . .
C4 C5 C10 H6 179.28 . . . .
C6 C5 C10 C9 177.96 . . . .
C6 C5 C10 H6 -2.09 . . . .
C4 C7 C8 C9 1.47 . . . .
C4 C7 C8 C12 179.84 . . . .
H4 C7 C8 C9 -178.47 . . . .
H4 C7 C8 C12 -0.10 . . . .
C7 C8 C9 H5 178.92 . . . .
C7 C8 C9 C10 -1.08 . . . .
C12 C8 C9 H5 0.45 . . . .
C12 C8 C9 C10 -179.55 . . . .
C7 C8 C12 H10 164.26 . . . .
C7 C8 C12 C13 45.01 . . . .
C7 C8 C12 C14 -76.87 . . . .
C9 C8 C12 H10 -17.38 . . . .
C9 C8 C12 C13 -136.64 . . . .
C9 C8 C12 C14 101.49 . . . .
C8 C9 C10 C5 0.71 . . . .
C8 C9 C10 H6 -179.24 . . . .
H5 C9 C10 C5 -179.29 . . . .
H5 C9 C10 H6 0.76 . . . .
C8 C12 C13 H11 -72.66 . . . .
C8 C12 C13 H12 167.14 . . . .
C8 C12 C13 H13 47.31 . . . .
H10 C12 C13 H11 167.62 . . . .
H10 C12 C13 H12 47.42 . . . .
H10 C12 C13 H13 -72.41 . . . .
C14 C12 C13 H11 52.50 . . . .
C14 C12 C13 H12 -67.70 . . . .
C14 C12 C13 H13 172.47 . . . .
C8 C12 C14 O2 -153.51 . . . .
C8 C12 C14 O3 25.14 . . . .
H10 C12 C14 O2 -34.63 . . . .
H10 C12 C14 O3 144.02 . . . .
C13 C12 C14 O2 79.93 . . . .
C13 C12 C14 O3 -101.42 . . . .
loop_
_pd_meas_2theta_scan
_pd_meas_counts_total
_pd_proc_2theta_corrected
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
5.001730 688.000000 4.952095 0.000000 293.320709
5.042180 447.000000 4.992545 0.000000 294.271912
5.082630 324.000000 5.032994 0.000000 295.221741
5.123080 369.000000 5.073444 0.000000 296.170166
5.163530 339.000000 5.113894 0.000000 297.117188
5.203979 378.000000 5.154343 0.000000 298.062805
5.244430 407.000000 5.194794 0.000000 299.007080
5.284880 408.000000 5.235243 0.000000 299.949921
5.325330 365.000000 5.275693 0.000000 300.891418
5.365780 349.000000 5.316144 0.000000 301.831543
5.406220 353.000000 5.356583 0.000000 302.769958
5.446670 371.000000 5.397033 0.000000 303.707275
5.487120 361.000000 5.437483 0.000000 304.643158
5.527570 387.000000 5.477933 0.000000 305.577698
5.568020 408.000000 5.518383 0.000000 306.510803
5.608470 402.000000 5.558833 0.000000 307.442566
5.648920 366.000000 5.599282 0.000000 308.372925
5.689370 380.000000 5.639732 0.000000 309.301880
5.729820 347.000000 5.680182 0.000000 310.229401
5.770270 371.000000 5.720633 0.000000 311.155579
5.810720 325.000000 5.761083 0.000000 312.080383
5.851161 354.000000 5.801523 0.000000 313.003540
5.891610 348.000000 5.841973 0.000000 313.925507
5.932060 314.000000 5.882423 0.000000 314.846130
5.972510 303.000000 5.922873 0.000000 315.765350
6.012960 331.000000 5.963323 0.000003 316.683167
6.053410 323.000000 6.003773 0.000017 317.599548
6.093860 353.000000 6.044223 0.000106 318.514648
6.134310 356.000000 6.084673 0.000707 319.428284
6.174760 337.000000 6.125124 0.005003 320.340515
6.215210 318.000000 6.165574 0.036646 321.251373
6.255650 306.000000 6.206014 0.259422 322.160645
6.296100 312.000000 6.246464 1.615269 323.068726
6.336551 336.000000 6.286915 8.045431 323.975403
6.377000 283.000000 6.327365 29.553154 324.880707
6.417450 347.000000 6.367815 75.309937 325.784607
6.457900 280.000000 6.408265 130.913528 326.687134
6.498350 326.000000 6.448715 167.295380 327.588257
6.538800 322.000000 6.489166 176.112701 328.487976
6.579250 370.000000 6.529616 138.126785 329.386353
6.619700 342.000000 6.570066 56.077641 330.283264
6.660150 296.000000 6.610517 -1.951074 331.178864
6.700590 315.000000 6.650957 -11.615068 332.072815
6.741040 360.000000 6.691407 -4.955655 332.965576
6.781490 316.000000 6.731858 -1.025108 333.856995
6.821940 354.000000 6.772308 -0.096426 334.746948
6.862390 364.000000 6.812758 0.007683 335.635559
6.902840 354.000000 6.853209 0.004969 336.522766
6.943290 361.000000 6.893659 0.001209 337.408569
6.983740 366.000000 6.934109 0.000229 338.292969
7.024190 389.000000 6.974560 0.000039 339.176086
7.064640 406.000000 7.015010 0.000007 340.057678
7.105090 323.000000 7.055461 0.000001 340.937988
7.145530 305.000000 7.095902 0.000000 341.816589
7.185980 336.000000 7.136352 0.000000 342.694031
7.226430 323.000000 7.176802 0.000000 343.570160
7.266880 345.000000 7.217253 0.000000 344.444855
7.307330 353.000000 7.257704 0.000000 345.318176
7.347780 321.000000 7.298155 0.000000 346.190063
7.388230 323.000000 7.338604 0.000000 347.060577
7.428680 319.000000 7.379056 0.000000 347.929688
7.469130 317.000000 7.419506 0.000000 348.797424
7.509580 317.000000 7.459957 0.000000 349.663788
7.550030 362.000000 7.500408 0.000000 350.528748
7.590470 343.000000 7.540848 0.000000 351.392029
7.630920 332.000000 7.581298 0.000000 352.254211
7.671370 347.000000 7.621749 0.000000 353.115021
7.711820 318.000000 7.662200 0.000000 353.974396
7.752270 348.000000 7.702651 0.000000 354.832397
7.792720 376.000000 7.743101 0.000000 355.688995
7.833170 372.000000 7.783553 0.000000 356.544250
7.873620 356.000000 7.824003 0.000000 357.398041
7.914071 379.000000 7.864454 0.000000 358.250427
7.954521 330.000000 7.904905 0.000000 359.101501
7.994960 339.000000 7.945345 0.000000 359.950928
8.035409 347.000000 7.985795 0.000000 360.799133
8.075860 315.000000 8.026248 0.000000 361.646057
8.116310 349.000000 8.066699 0.000000 362.491547
8.156760 361.000000 8.107150 0.000000 363.335602
8.197210 352.000000 8.147601 0.000000 364.178284
8.237659 376.000000 8.188051 0.000000 365.019592
8.278110 365.000000 8.228502 0.000001 365.859497
8.318561 331.000000 8.268953 0.000001 366.697998
8.359010 348.000000 8.309403 0.000003 367.535126
8.399460 359.000000 8.349854 0.000007 368.370850
8.439899 367.000000 8.390295 0.000017 369.204987
8.480350 358.000000 8.430746 0.000042 370.037964
8.520801 389.000000 8.471198 0.000108 370.869507
8.561251 368.000000 8.511649 0.000290 371.699707
8.601701 400.000000 8.552101 0.000809 372.528503
8.642150 369.000000 8.592551 0.002287 373.355835
8.682600 385.000000 8.633002 0.006385 374.181824
8.723050 349.000000 8.673453 0.017093 375.006439
8.763500 387.000000 8.713903 0.042691 375.829590
8.803950 352.000000 8.754355 0.097310 376.651428
8.844399 389.000000 8.794806 0.199802 377.471863
8.884840 427.000000 8.835247 0.370645 378.290710
8.925290 420.000000 8.875698 0.641785 379.108368
8.965740 435.000000 8.916150 1.119279 379.924622
9.006189 428.000000 8.956600 2.179486 380.739441
9.046639 509.000000 8.997051 4.975022 381.552917
9.087090 534.000000 9.037503 12.655697 382.364990
9.127541 576.000000 9.077955 33.031345 383.175720
9.167991 703.000000 9.118405 83.379272 383.984985
9.208440 814.000000 9.158856 196.488373 384.792877
9.248890 1096.000000 9.199307 422.046265 385.599426
9.289330 1538.000000 9.239749 810.791565 386.404327
9.329781 2327.000000 9.280201 1372.385498 387.208069
9.370230 3500.000000 9.320652 2022.080566 388.010376
9.410680 4768.000000 9.361103 2570.264648 388.811371
9.451130 5364.000000 9.401555 2795.859863 389.610901
9.491580 4292.000000 9.442006 2574.509277 390.409058
9.532029 2762.000000 9.482457 1970.754028 391.205811
9.572479 1715.000000 9.522908 1216.237915 392.001221
9.612930 1055.000000 9.563360 572.041870 392.795227
9.653381 750.000000 9.603812 177.523163 393.587830
9.693830 618.000000 9.644263 12.445566 394.379028
9.734269 578.000000 9.684703 -22.585667 395.168640
9.774719 563.000000 9.725155 -13.895582 395.957031
9.815170 541.000000 9.765608 -2.488839 396.744080
9.855620 497.000000 9.806059 2.409807 397.529755
9.896070 468.000000 9.846510 2.928539 398.313965
9.936519 474.000000 9.886961 2.031258 399.096802
9.976969 421.000000 9.927412 1.128164 399.878296
10.017420 425.000000 9.967865 0.553472 400.658356
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