#------------------------------------------------------------------------------
#$Date: 2025-05-24 03:01:39 +0100 (Sat, 24 May 2025) $
#$Revision: 299807 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023515.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023515
loop_
_publ_author_name
'Sangavi, Marimuthu'
'Mohana, Marimuthu'
'Butcher, Ray J.'
'McMillen, Colin D.'
_publ_section_title
;
Crystal engineering of a 1:1 5-fluorocytosine--4-hydroxybenzaldehyde
cocrystal: insights from X-ray crystallography and Hirshfeld analysis
;
_journal_coeditor_code OI2017
_journal_issue 6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989025004463
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac 'C4 H4 F N3 O, C7 H6 O2'
_chemical_formula_moiety 'C4 H4 F N3 O, C7 H6 O2'
_chemical_formula_sum 'C11 H10 F N3 O3'
_chemical_formula_weight 251.22
_chemical_name_common
;
5-Fluorocytosine--4-hydroxybenzaldehyde (1/1)
;
_chemical_name_systematic
;
4-Amino-5-fluoro-1H-pyrimidin-2-one--4-hydroxybenzaldehyde (1/1)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 94.1860(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.21260(10)
_cell_length_b 9.66870(10)
_cell_length_c 26.8628(5)
_cell_measurement_reflns_used 18043
_cell_measurement_temperature 297(2)
_cell_measurement_theta_max 76.1460
_cell_measurement_theta_min 3.2930
_cell_volume 1091.21(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)
;
_computing_data_collection 'CrysAlisPro system (CCD 43.91a 64-bit (releas'
_computing_data_reduction
;
CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020), Mercury (Macrae et al., 2020)
and POVRay (Cason, 2004)
;
_computing_publication_material
;
PublCIF v1.9.21_c (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 297(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0194
_diffrn_reflns_av_unetI/netI 0.0096
_diffrn_reflns_limit_h_max 5
_diffrn_reflns_limit_h_min -3
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 33
_diffrn_reflns_limit_l_min -33
_diffrn_reflns_number 19824
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 76.159
_diffrn_reflns_theta_min 3.299
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 1.072
_exptl_absorpt_correction_T_max 0.840
_exptl_absorpt_correction_T_min 0.782
_exptl_absorpt_correction_type analytical
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.529
_exptl_crystal_description block
_exptl_crystal_F_000 520
_exptl_crystal_size_max 0.266
_exptl_crystal_size_mid 0.205
_exptl_crystal_size_min 0.170
_refine_diff_density_max 0.195
_refine_diff_density_min -0.189
_refine_ls_extinction_coef 0.0088(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.041
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 180
_refine_ls_number_reflns 2243
_refine_ls_number_restraints 4
_refine_ls_restrained_S_all 1.044
_refine_ls_R_factor_all 0.0354
_refine_ls_R_factor_gt 0.0342
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+0.2241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0998
_refine_ls_wR_factor_ref 0.1010
_reflns_number_gt 2127
_reflns_number_total 2243
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file oi2017.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2023515
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_file
;
0 0 -2 37118.2 556.830 1
0 0 -3 4.64673 4.26351 1
0 0 -4 56261.5 855.876 1
0 0 -5 10.4782 8.37146 1
0 0 -6 883.003 46.1282 1
0 0 -7 1.88126 8.63704 1
0 0 -8 13634.4 283.116 20
0 0 -8 13704.0 281.041 1
0 0 -9 2.55955 9.74353 20
0 0 -9-5.01211 9.53987 1
0 0 -10 4963.93 159.515 20
0 0 -10 5341.11 161.512 1
0 0 -11-3.28352 14.1013 20
0 0 -11 6.40174 11.6177 1
0 0 -12 56103.6 961.099 20
0 0 -12 55058.9 951.057 1
0 0 -13 12.3110 18.2422 20
0 0 -13 3.97135 13.6749 1
0 0 -14 59415.8 1052.31 20
0 0 -14 60287.4 1047.67 1
0 0 -15 20.1343 20.8308 20
0 0 -15-4.83565 19.2267 1
0 0 -16 47824.5 901.104 20
0 0 -16 45925.8 886.706 1
0 0 -17-6.06510 20.8841 20
0 0 -17-5.77256 30.3622 1
0 0 -18 17131.2 468.598 20
0 0 18 17200.4 287.463 25
0 0 -18 16809.6 453.166 1
0 0 -19 10.8248 8.42110 19
0 0 -19-6.67625 31.5970 1
0 0 -19 7.12122 24.5239 20
0 0 -20 1486.16 49.1523 19
0 0 20 1406.10 50.4376 25
0 0 -21-15.1350 31.3168 1
0 0 -21 8.14300 26.4353 20
0 0 21 6.61102 9.71413 25
0 0 -22 14375.5 461.209 20
0 0 22 14412.1 256.321 25
0 0 -22 14349.1 445.188 1
0 0 -22 14440.5 255.316 2
0 0 -23-8.22187 28.3103 1
0 0 -23 4.58747 9.76223 2
0 0 23-1.17407 9.90249 25
0 0 -23 8.97377 30.8993 20
0 0 -24-8.35960 27.1391 1
0 0 -24 26.2872 11.5128 2
0 0 24 7.09940 10.2552 25
0 0 -24 18.3908 31.6631 20
0 0 -25-1.11309 9.81320 2
0 0 -25-8.30054 34.3504 1
0 0 25 2.33057 9.26629 25
0 0 -25 27.4719 31.5313 20
0 0 26 1803.37 59.1359 25
0 0 -26 1707.15 56.3613 2
0 0 27 16.6575 9.78156 25
0 0 -27 0.97215 8.57132 2
0 0 28 110.713 15.4070 23
0 0 28 130.129 15.5930 25
0 0 -29-3.88469 10.0327 21
0 0 29 17.7840 9.78799 23
0 0 29 12.0865 8.27266 25
0 0 30 6352.75 122.245 23
0 0 30 6082.01 115.703 25
0 0 -30 6278.35 123.358 21
0 0 31 5.55228 7.15144 23
0 0 -31 1.29581 7.62024 21
0 0 -32 931.598 24.4274 21
0 0 32-0.41303 1.49949 23
0 -1 0 5.76187 3.69786 3
0 -1 -1 201.337 14.8148 3
0 -1 1 197.600 14.8475 3
0 -1 2 1375.66 51.0810 3
0 -1 -2 1340.80 49.8564 1
0 -1 3 66323.9 1032.48 3
0 -1 -3 67500.6 1030.45 1
0 -1 4 92402.0 1364.96 3
0 1 -4 92724.3 1365.22 20
0 -1 -5 18317.0 322.312 1
0 1 -5 18016.6 322.924 20
0 1 -6 13609.1 268.601 1
0 -1 -6 13713.9 264.742 1
0 1 -6 13392.1 265.189 20
0 1 -7 54628.9 900.410 1
0 -1 -7 55766.9 896.506 1
0 -1 -7 56839.6 836.933 30
0 -1 7 56621.5 838.506 30
0 1 -7 56509.1 901.367 20
0 -1 -8 1969.16 46.3857 29
0 1 -8 2041.07 85.8065 20
0 1 -8 1962.98 85.5803 1
0 -1 -8 2149.96 86.1220 1
0 -1 8 2003.11 47.4712 30
0 -1 -8 1967.18 45.9468 30
0 1 -8 1976.63 47.6834 32
0 1 8 1938.24 47.1050 32
0 -1 9 5470.64 92.1119 29
0 -1 -9 4876.02 86.1219 30
0 1 9 5224.76 90.0587 26
0 1 -9 5037.35 87.9599 26
0 1 -9 5812.46 162.998 20
0 1 9 5232.22 88.5447 32
0 -1 9 5420.99 90.8760 30
0 1 -9 5258.25 89.3808 32
0 1 -9 6082.50 166.725 1
0 -1 -9 5672.18 160.365 1
0 1 -10 40378.0 707.121 1
0 -1 -10 40980.6 703.525 1
0 1 -10 39124.5 703.274 20
0 1 -11 22621.2 451.865 1
0 -1 -11 21985.1 443.164 1
0 1 -11 21668.9 448.373 20
0 -1 -12 2478.14 116.614 1
0 1 -12 2581.31 121.226 1
0 1 -12 2427.43 117.823 20
0 -1 -13 222.496 37.1966 1
0 1 -13 212.552 38.4127 1
0 1 -13 267.703 42.8013 20
0 1 -14 2208.09 123.165 1
0 -1 -14 2309.30 122.708 1
0 1 -14 2305.09 125.246 20
0 1 -15 1317.84 98.5975 1
0 -1 -15 1171.19 91.4366 1
0 1 -15 1244.76 96.4369 20
0 -1 -16 33268.7 687.468 1
0 1 -16 33006.1 690.320 1
0 1 -16 34115.3 697.549 20
0 1 -17 30728.3 659.217 20
0 1 17 28844.1 465.151 25
0 1 -17 30839.8 654.841 1
0 -1 -17 28645.1 636.987 1
0 -1 -17 29941.8 461.316 2
0 1 -18 59872.6 1111.48 20
0 1 -18 57800.7 874.849 19
0 1 18 58589.1 878.589 25
0 -1 18 57858.7 872.995 25
0 -1 -18 58232.9 1089.61 1
0 1 -18 59907.8 1103.19 1
0 -1 -18 57066.3 872.272 2
0 1 -19 8391.34 311.910 20
0 -1 19 8483.59 161.049 25
0 1 19 8583.22 165.611 25
0 -1 -19 8596.13 307.576 1
0 1 -19 8718.63 312.004 1
0 -1 -19 8389.30 160.282 2
0 -1 -20 549.368 79.2050 1
0 -1 -20 416.316 26.3297 2
0 1 -20 532.942 78.1020 1
0 1 -20 464.214 76.1155 20
0 1 20 414.642 27.7240 25
0 -1 20 410.283 25.9812 25
0 -1 -21 32202.8 503.952 2
0 1 -21 32905.4 747.127 1
0 -1 -21 32206.7 732.660 1
0 1 -21 31850.4 752.600 20
0 -1 21 31819.8 504.087 25
0 1 21 31069.7 508.555 25
0 -1 -22 227.890 55.6421 1
0 1 -22 171.355 51.3428 1
0 -1 -22 139.901 18.0204 2
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0 -1 22 128.788 17.3038 25
0 1 -23 694.974 95.1165 1
0 -1 -23 605.944 87.0017 1
0 -1 -23 664.865 34.2353 2
0 1 23 685.483 36.9315 25
0 -1 23 619.876 33.3437 25
0 -1 -24 439.817 28.1183 2
0 1 -24 457.382 78.0761 1
0 -1 -24 489.550 79.2081 1
0 -1 24 499.302 29.8795 25
0 1 24 507.609 32.0217 25
0 -1 -25 2186.13 173.046 20
0 -1 -25 2505.07 174.203 1
0 -1 -25 2342.77 67.7039 2
0 1 -25 2420.24 175.333 1
0 1 25 2281.80 71.5847 25
0 -1 25 2390.13 68.8817 25
0 1 -25 2367.51 71.0089 2
0 -1 -26 113.846 15.2571 2
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0 1 26 123.750 17.6844 25
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0 1 -27 936.270 40.0139 2
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0 1 -27 901.677 44.3265 22
0 1 27 956.118 41.5661 25
0 -1 27 898.454 37.3285 25
0 -1 28 281.737 19.8788 25
0 1 -28 323.086 22.3639 2
0 1 -28 330.809 26.2566 22
0 -1 28 308.412 24.1372 23
0 -1 -28 311.256 25.8467 22
0 1 -28 306.353 25.0488 21
0 1 28 335.419 23.6481 25
0 1 -29 1895.52 58.7145 21
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0 -1 -29 1902.07 60.7584 22
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0 -1 -29 1700.83 52.4292 21
0 1 -29 1785.81 59.4404 22
0 1 29 1772.65 53.9659 25
0 1 -30 302.148 22.7985 22
0 1 30 308.714 18.5887 23
0 -1 -30 333.670 23.3714 22
0 1 -30 279.478 20.8008 21
0 -1 -30 315.670 19.2755 21
0 1 30 303.726 19.4895 25
0 -1 30 315.957 21.2369 23
0 1 -31 2767.86 56.8553 22
0 -1 -31 2881.27 57.5409 22
0 1 -31 2885.43 53.7032 21
0 -1 31 2659.05 50.8147 23
0 1 31 2533.89 44.3807 25
0 1 -32 3805.34 80.4073 22
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0 -1 -33 1665.23 40.9145 22
0 1 -33 1627.01 41.6196 22
0 -2 0 263422. 3851.52 3
0 2 1 70836.8 1052.82 4
0 -2 -1 70901.3 1098.14 3
0 -2 2 160906. 2347.67 3
0 -2 -2 163606. 2347.65 3
0 2 2 156325. 2290.94 4
0 2 3 72718.9 1059.52 4
0 -2 3 72777.5 1122.04 3
0 -2 4 11381.4 231.828 3
0 -2 -4 10775.3 219.325 20
0 -2 -4 10880.8 225.024 1
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0 -2 -6 2679.14 95.3807 1
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0 -2 -8 558.776 46.9738 1
0 2 -9 40414.9 701.965 20
0 -2 -9 38912.0 693.130 20
0 2 -9 38816.4 705.519 1
0 -2 -9 40132.2 697.626 1
0 -2 -9 39533.2 633.003 30
0 -2 9 41497.8 636.621 30
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0 -2 -10 94.2550 14.1285 30
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0 -2 -11 69726.1 1128.12 20
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0 2 -13 221.470 40.3956 1
0 -2 -13 138.380 12.4573 2
0 -2 -13 118.594 29.6584 1
0 -2 -13 198.009 37.8625 20
0 2 -14 26237.6 561.743 1
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0 2 -16 517.235 67.1520 20
0 -2 -16 552.774 70.8913 20
0 -2 -17 100.495 13.0197 2
0 -2 -17 148.113 38.4980 1
0 2 -17 76.9823 32.9658 1
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0 2 17 133.648 16.3038 25
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0 2 -17 113.656 36.9867 20
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0 2 -18 778.657 88.7814 1
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0 -2 -19 24606.7 591.685 1
0 -2 -19 23830.0 390.948 2
0 2 -19 24867.8 609.723 1
0 -2 -19 25014.1 612.392 20
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0 2 20 5006.24 115.521 25
0 -2 -20 4883.68 107.687 2
0 2 -20 4774.04 238.622 1
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0 -2 -22 10160.2 366.495 1
0 -2 -22 10728.9 195.796 2
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0 2 23 13405.3 250.188 25
0 -2 23 13440.3 238.941 25
0 -2 -23 14035.7 458.768 20
0 -2 -23 13669.9 434.296 1
0 -2 -23 13923.1 241.142 2
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0 -2 -25 1588.55 147.762 20
0 2 25 1636.40 59.6458 25
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0 2 -26 18.4516 11.2331 2
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0 -2 -32 173.460 13.3022 22
0 2 -32 189.310 13.9659 22
0 -2 32 168.483 12.8785 23
0 2 -33 29.5281 6.27728 22
0 -3 0-4.58166 11.4612 3
0 -3 -1 28836.4 502.648 3
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0 -3 -2 43519.3 706.682 3
0 -3 2 43994.3 706.275 3
0 -3 3 7365.31 186.007 3
0 -3 -3 7617.44 188.349 3
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5 1 0 12.7559 6.99770 11
5 1 0 11.6618 8.06503 10
5 1 1 152.656 13.7981 10
5 1 1 133.634 11.6411 11
5 1 2 18.3888 7.76416 11
5 -1 2 23.0445 7.61842 12
5 -1 2 20.0117 7.54252 13
5 1 2 19.4569 7.60887 10
5 1 3 195.136 13.6090 11
5 -1 3 175.387 13.3478 12
5 1 3 156.803 10.8084 12
5 -1 3 163.246 13.0455 13
5 -1 4 272.712 15.5417 12
5 1 4 241.659 13.2968 12
5 -1 4 266.083 15.3416 13
5 1 4 234.312 13.0416 13
5 1 5 13.7837 7.77102 11
5 -1 5 23.2329 7.85187 13
5 1 5 14.1480 6.21085 13
5 1 5 16.9642 6.38617 12
5 -1 5 11.9107 7.17513 12
5 1 6 2627.07 53.2810 12
5 -1 6 2578.81 56.0511 13
5 1 6 2474.10 52.5735 13
5 1 7 50.7788 8.60692 11
5 -1 7 37.6963 7.76045 13
5 -1 7 39.5943 7.92295 12
5 1 8 894.785 25.8929 11
5 -1 8 853.928 25.0186 12
5 -1 8 825.405 24.5477 13
5 2 -11 18.1687 6.03928 9
5 2 -10 54.4530 7.95518 9
5 2 -9 1635.21 40.5092 9
5 2 -8 18.8465 6.97578 10
5 2 -7 27.8391 7.73783 10
5 2 -7 28.9295 6.15763 7
5 2 -6 310.347 17.1216 9
5 2 -6 289.992 16.5488 10
5 2 -5 382.767 17.7231 7
5 -2 -5 453.181 20.4802 8
5 2 -5 456.752 20.9317 9
5 2 -5 450.666 20.7359 10
5 -2 -4 122.740 12.4644 8
5 2 -4 124.824 12.0992 9
5 2 -4 119.708 11.2391 7
5 -2 -3 980.493 31.5175 8
5 2 -3 939.693 31.2092 9
5 2 -3 930.952 29.3559 7
5 2 -2 20.4831 8.70937 10
5 2 -2 7.26760 7.64964 9
5 2 -2 20.0592 7.54046 7
5 -2 -2 17.3197 8.55852 8
5 2 -1 22.5355 8.28869 10
5 2 -1 21.2994 7.90949 9
5 2 -1 17.8226 7.02244 7
5 2 0 722.458 25.1045 7
5 -2 0 762.175 26.2489 8
5 2 0 710.081 26.0998 10
5 2 1 244.786 15.1835 7
5 2 1 237.664 13.6068 11
5 2 2 29.0436 8.07347 10
5 2 2 17.7623 7.07462 11
5 2 3 84.6267 9.72127 10
5 2 3 56.4053 8.40280 11
5 2 4 20.6440 6.43519 10
5 2 4 22.1018 6.94472 11
5 2 5 31.7960 7.27915 11
5 2 6-1.62650 6.03125 11
5 2 7 136.325 10.0894 11
5 3 -9 3.75862 4.82352 9
5 3 -8 494.569 18.8175 9
5 3 -7 85.7725 7.93974 7
5 3 -7 106.255 9.87740 9
5 3 -7 92.8066 9.10640 10
5 3 -6 149.742 10.7690 7
5 -3 -6 160.239 11.7173 8
5 3 -6 173.371 12.1123 10
5 3 -5 344.407 16.2899 7
5 -3 -5 373.118 17.6253 8
5 3 -5 390.698 17.4856 9
5 3 -5 365.983 17.3737 10
5 3 -4 5857.40 104.370 9
5 3 -4 5678.13 103.082 7
5 -3 -3 295.470 16.1277 8
5 3 -3 267.849 15.0610 9
5 3 -3 297.369 15.5566 7
5 3 -2 3069.52 63.3112 15
5 3 -2 2955.65 62.0673 7
5 -3 -2 2992.78 62.2643 8
5 3 -2 3098.52 61.5242 9
5 3 -2 3087.99 63.5029 10
5 3 -1 1273.20 34.9244 7
5 3 -1 1357.57 36.0712 15
5 3 -1 1306.24 35.7844 10
5 3 0 2328.55 50.5299 15
5 3 0 2188.08 49.7412 7
5 -3 0 2285.52 49.6758 8
5 3 0 2160.95 49.8989 10
5 3 1 376.239 17.3333 7
5 -3 1 401.007 17.5184 8
5 3 1 361.766 17.2830 10
5 3 2 16.1556 6.32651 10
5 3 3 259.047 12.9526 10
5 4 -4 308.613 13.8374 15
5 -4 -4 303.458 13.5829 8
5 4 -4 292.855 13.5350 10
5 4 -3 37.5043 6.05585 7
5 -4 -3 38.0597 6.84429 8
5 4 -2 11.0379 5.45675 10
5 4 -2 20.2277 6.08630 15
5 4 -1 104.901 8.94325 15
5 4 -1 98.9740 8.57165 10
0 0 0 0.00 0.00 0
TITL Mohana-fcbhb_auto in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54184 4.212587 9.668741 26.862769 90.0000 94.1861 90.0000
ZERR 31.00 0.000057 0.000122 0.000458 0.0000 0.0014 0.0000
LATT 1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O F
UNIT 31.00 31.00 31.00 31.00 31.00
REM CrysAlisPro recorded range (K): Min=296.8; max=296.8; aver:296.8
TEMP 24
TREF
HKLF 4
END
;
_shelx_hkl_checksum 67117
_shelx_res_file
;
TITL mohana-fcbhb_auto_a.res in P2(1)/c
fcbhb.res
created by SHELXL-2019/3 at 11:48:55 on 16-May-2025
REM Old TITL Mohana-fcbhb_auto in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.178, Rweak 0.016, Alpha 0.017
REM 1.608 for 141 systematic absences, Orientation as input
REM Formula found by SHELXT: C16 N3 O8
CELL 1.54184 4.2126 9.6687 26.8628 90 94.186 90
ZERR 4 0.0001 0.0001 0.0005 0 0.001 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H F N O
UNIT 44 40 4 12 12
OMIT 0 2 2
OMIT 1 0 0
OMIT 1 2 1
OMIT 0 2 0
OMIT 0 3 6
OMIT 1 0 4
OMIT 1 0 6
OMIT 1 1 2
LIST 4
TEMP 24
L.S. 24
acta
conf
bond $h
htab
EQIV $1 -x, y+1/2, -z+3/2
HTAB N2A N1A_$1
HTAB N3A O2B
EQIV $2 -x, y-1/2, -z+3/2
HTAB N3A O1A_$2
EQIV $3 -x+2, -y+1, -z+1
HTAB C4A O1B_$3
EQIV $4 x+1, -y+1/2, z-1/2
HTAB O1B O1A_$4
HTAB C6B F1A_$3
HTAB C7B F1A
DFIX 0.85 N2A H1 N3A H1A N3A H1CC
DFIX 0.82 O1B H1B
WGHT 0.056300 0.224100
EXTI 0.008820
FVAR 6.58308
F1A 3 0.600421 0.397525 0.634254 11.00000 0.07758 0.04140 =
0.05344 0.00203 0.04165 -0.00245
O1A 5 -0.106656 0.401454 0.790195 11.00000 0.06483 0.03443 =
0.03521 0.00276 0.02287 0.00575
N1A 4 0.129896 0.275561 0.731649 11.00000 0.04535 0.02651 =
0.02873 0.00130 0.01057 -0.00130
N2A 4 0.150056 0.519323 0.732596 11.00000 0.04558 0.02495 =
0.03382 -0.00094 0.01031 0.00067
H1 2 0.076210 0.596562 0.744415 11.00000 0.04972
N3A 4 0.379535 0.155698 0.671406 11.00000 0.05881 0.02950 =
0.03412 -0.00177 0.01773 -0.00134
H1CC 2 0.491608 0.152258 0.644565 11.00000 0.04868
H1A 2 0.294444 0.079829 0.684522 11.00000 0.04456
C1A 1 0.415378 0.402149 0.673177 11.00000 0.04209 0.03374 =
0.03099 0.00249 0.01311 -0.00241
C2A 1 0.307200 0.274524 0.692228 11.00000 0.03827 0.02958 =
0.02649 0.00087 0.00530 -0.00057
C3A 1 0.053091 0.397372 0.752700 11.00000 0.04159 0.02846 =
0.02745 0.00183 0.00655 0.00064
C4A 1 0.333115 0.522360 0.693049 11.00000 0.04232 0.02903 =
0.03636 0.00469 0.00963 -0.00348
AFIX 43
H4A 2 0.399417 0.605918 0.680151 11.00000 -1.20000
AFIX 0
O1B 5 1.163830 0.272511 0.359188 11.00000 0.07337 0.05129 =
0.03266 0.00007 0.01369 -0.01340
H1B 2 1.073761 0.208047 0.341374 11.00000 0.07608
O2B 5 0.679260 0.135848 0.574352 11.00000 0.08380 0.06051 =
0.04038 0.00059 0.02546 0.00173
C1B 1 1.081580 0.255807 0.406533 11.00000 0.04775 0.03696 =
0.03106 0.00175 0.00817 0.00405
C2B 1 0.883145 0.149378 0.420055 11.00000 0.05361 0.03894 =
0.03432 -0.00555 0.00750 -0.00306
AFIX 43
H2B 2 0.798860 0.087622 0.396053 11.00000 -1.20000
AFIX 0
C3B 1 0.811663 0.135519 0.468924 11.00000 0.05494 0.04188 =
0.03967 -0.00042 0.01403 -0.00529
AFIX 43
H3B 2 0.677170 0.064757 0.477749 11.00000 -1.20000
AFIX 0
C4B 1 0.938627 0.226370 0.505328 11.00000 0.04644 0.04219 =
0.03238 -0.00054 0.00801 0.01013
C5B 1 1.136142 0.332380 0.491398 11.00000 0.05283 0.04245 =
0.03672 -0.00723 0.00256 0.00166
AFIX 43
H5B 2 1.222274 0.393527 0.515464 11.00000 -1.20000
AFIX 0
C6B 1 1.206375 0.348265 0.442380 11.00000 0.05949 0.04056 =
0.04182 -0.00150 0.00831 -0.00899
AFIX 43
H6B 2 1.336473 0.420430 0.433386 11.00000 -1.20000
AFIX 0
C7B 1 0.865603 0.215657 0.557464 11.00000 0.05690 0.05209 =
0.03421 -0.00313 0.01022 0.01101
AFIX 43
H7B 2 0.972343 0.275878 0.579901 11.00000 -1.20000
REM #####
REM #####
AFIX 0
HKLF 4
REM mohana-fcbhb_auto_a.res in P2(1)/c
REM wR2 = 0.1010, GooF = S = 1.041, Restrained GooF = 1.044 for all data
REM R1 = 0.0342 for 2127 Fo > 4sig(Fo) and 0.0354 for all 2243 data
REM 180 parameters refined using 4 restraints
END
WGHT 0.0562 0.2245
REM Instructions for potential hydrogen bonds
HTAB N2A N1A_$1
HTAB N3A O2B
HTAB N3A O1A_$2
HTAB C4A O1B_$3
HTAB O1B O1A_$4
HTAB C6B F1A_$3
HTAB C7B F1A
REM Highest difference peak 0.195, deepest hole -0.189, 1-sigma level 0.032
Q1 1 0.4059 0.3340 0.6859 11.00000 0.05 0.20
Q2 1 1.0601 0.2592 0.5006 11.00000 0.05 0.17
Q3 1 0.9194 0.2104 0.5270 11.00000 0.05 0.17
Q4 1 0.4260 0.4565 0.6927 11.00000 0.05 0.17
Q5 1 0.9243 0.2201 0.4117 11.00000 0.05 0.15
Q6 1 0.1994 0.2800 0.7142 11.00000 0.05 0.14
Q7 1 0.2703 0.4527 0.6733 11.00000 0.05 0.14
Q8 1 1.0689 0.3289 0.4256 11.00000 0.05 0.14
Q9 1 1.0588 0.1867 0.4185 11.00000 0.05 0.14
Q10 1 0.0412 0.2012 0.7420 11.00000 0.05 0.13
Q11 1 0.8241 0.2137 0.4905 11.00000 0.05 0.13
Q12 1 1.1833 0.2853 0.4278 11.00000 0.05 0.12
Q13 1 0.1040 0.4634 0.7404 11.00000 0.05 0.12
Q14 1 0.9068 0.1410 0.4433 11.00000 0.05 0.12
Q15 1 0.4028 0.4023 0.6226 11.00000 0.05 0.11
Q16 1 1.2059 0.3119 0.4692 11.00000 0.05 0.11
Q17 1 -0.1649 0.4237 0.7926 11.00000 0.05 0.11
Q18 1 0.7792 0.1759 0.4401 11.00000 0.05 0.11
Q19 1 0.1076 0.3132 0.7380 11.00000 0.05 0.11
Q20 1 1.1078 0.3041 0.5800 11.00000 0.05 0.10
;
_shelx_res_checksum 64640
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F F1A 0.6004(2) 0.39753(7) 0.63425(3) 0.0557(2) Uani d 1 . .
O O1A -0.1067(2) 0.40145(8) 0.79019(3) 0.0439(2) Uani d 1 . .
N N1A 0.1299(2) 0.27556(9) 0.73165(3) 0.0331(2) Uani d 1 . .
N N2A 0.1501(2) 0.51932(9) 0.73260(3) 0.0344(2) Uani d 1 . .
H H1 0.076(3) 0.5966(14) 0.7444(6) 0.050(4) Uiso d 1 . .
N N3A 0.3795(3) 0.15570(10) 0.67141(4) 0.0401(3) Uani d 1 . .
H H1CC 0.492(3) 0.1523(16) 0.6446(5) 0.049(4) Uiso d 1 . .
H H1A 0.294(3) 0.0798(14) 0.6845(5) 0.045(4) Uiso d 1 . .
C C1A 0.4154(3) 0.40215(11) 0.67318(4) 0.0351(3) Uani d 1 . .
C C2A 0.3072(2) 0.27452(11) 0.69223(4) 0.0313(2) Uani d 1 . .
C C3A 0.0531(2) 0.39737(10) 0.75270(4) 0.0323(2) Uani d 1 . .
C C4A 0.3331(3) 0.52236(11) 0.69305(4) 0.0356(3) Uani d 1 . .
H H4A 0.399417 0.605918 0.680151 0.043 Uiso calc 1 . .
O O1B 1.1638(2) 0.27251(10) 0.35919(3) 0.0520(3) Uani d 1 . .
H H1B 1.074(4) 0.2080(18) 0.3414(7) 0.076(5) Uiso d 1 . .
O O2B 0.6793(3) 0.13585(11) 0.57435(3) 0.0605(3) Uani d 1 . .
C C1B 1.0816(3) 0.25581(12) 0.40653(4) 0.0383(3) Uani d 1 . .
C C2B 0.8831(3) 0.14938(12) 0.42006(4) 0.0421(3) Uani d 1 . .
H H2B 0.798860 0.087622 0.396053 0.050 Uiso calc 1 . .
C C3B 0.8117(3) 0.13552(13) 0.46892(4) 0.0450(3) Uani d 1 . .
H H3B 0.677170 0.064757 0.477749 0.054 Uiso calc 1 . .
C C4B 0.9386(3) 0.22637(12) 0.50533(4) 0.0401(3) Uani d 1 . .
C C5B 1.1361(3) 0.33238(13) 0.49140(4) 0.0440(3) Uani d 1 . .
H H5B 1.222274 0.393527 0.515464 0.053 Uiso calc 1 . .
C C6B 1.2064(3) 0.34827(13) 0.44238(5) 0.0471(3) Uani d 1 . .
H H6B 1.336473 0.420430 0.433386 0.056 Uiso calc 1 . .
C C7B 0.8656(3) 0.21566(14) 0.55746(4) 0.0474(3) Uani d 1 . .
H H7B 0.972343 0.275878 0.579901 0.057 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
F1A 0.0776(5) 0.0414(4) 0.0534(5) -0.0025(3) 0.0416(4) 0.0020(3)
O1A 0.0648(5) 0.0344(4) 0.0352(4) 0.0058(4) 0.0229(4) 0.0028(3)
N1A 0.0453(5) 0.0265(4) 0.0287(4) -0.0013(3) 0.0106(4) 0.0013(3)
N2A 0.0456(5) 0.0250(4) 0.0338(5) 0.0007(3) 0.0103(4) -0.0009(3)
N3A 0.0588(6) 0.0295(5) 0.0341(5) -0.0013(4) 0.0177(4) -0.0018(4)
C1A 0.0421(6) 0.0337(6) 0.0310(5) -0.0024(4) 0.0131(4) 0.0025(4)
C2A 0.0383(5) 0.0296(5) 0.0265(5) -0.0006(4) 0.0053(4) 0.0009(4)
C3A 0.0416(5) 0.0285(5) 0.0274(5) 0.0006(4) 0.0065(4) 0.0018(4)
C4A 0.0423(6) 0.0290(5) 0.0364(5) -0.0035(4) 0.0096(4) 0.0047(4)
O1B 0.0734(6) 0.0513(5) 0.0327(4) -0.0134(4) 0.0137(4) 0.0001(4)
O2B 0.0838(7) 0.0605(6) 0.0404(5) 0.0017(5) 0.0255(5) 0.0006(4)
C1B 0.0477(6) 0.0370(5) 0.0311(5) 0.0040(4) 0.0082(4) 0.0018(4)
C2B 0.0536(7) 0.0389(6) 0.0343(6) -0.0031(5) 0.0075(5) -0.0055(4)
C3B 0.0549(7) 0.0419(6) 0.0397(6) -0.0053(5) 0.0140(5) -0.0004(5)
C4B 0.0464(6) 0.0422(6) 0.0324(5) 0.0101(5) 0.0080(4) -0.0005(4)
C5B 0.0528(7) 0.0425(6) 0.0367(6) 0.0017(5) 0.0026(5) -0.0072(5)
C6B 0.0595(7) 0.0406(6) 0.0418(6) -0.0090(5) 0.0083(5) -0.0015(5)
C7B 0.0569(7) 0.0521(7) 0.0342(6) 0.0110(6) 0.0102(5) -0.0031(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A N1A C3A . . 120.00(8) ?
C4A N2A C3A . . 121.95(9) ?
C4A N2A H1 . . 120.1(10) ?
C3A N2A H1 . . 117.8(10) ?
C2A N3A H1CC . . 121.8(10) ?
C2A N3A H1A . . 115.6(9) ?
H1CC N3A H1A . . 122.4(14) ?
C4A C1A F1A . . 121.33(9) ?
C4A C1A C2A . . 120.77(10) ?
F1A C1A C2A . . 117.90(9) ?
N3A C2A N1A . . 119.97(9) ?
N3A C2A C1A . . 120.74(9) ?
N1A C2A C1A . . 119.29(9) ?
O1A C3A N1A . . 121.43(9) ?
O1A C3A N2A . . 118.86(9) ?
N1A C3A N2A . . 119.71(9) ?
C1A C4A N2A . . 118.21(9) ?
C1A C4A H4A . . 120.9 ?
N2A C4A H4A . . 120.9 ?
C1B O1B H1B . . 107.7(13) ?
O1B C1B C6B . . 117.73(11) ?
O1B C1B C2B . . 122.30(10) ?
C6B C1B C2B . . 119.97(10) ?
C3B C2B C1B . . 119.96(11) ?
C3B C2B H2B . . 120.0 ?
C1B C2B H2B . . 120.0 ?
C2B C3B C4B . . 120.64(11) ?
C2B C3B H3B . . 119.7 ?
C4B C3B H3B . . 119.7 ?
C5B C4B C3B . . 118.92(10) ?
C5B C4B C7B . . 118.91(11) ?
C3B C4B C7B . . 122.16(11) ?
C6B C5B C4B . . 120.93(11) ?
C6B C5B H5B . . 119.5 ?
C4B C5B H5B . . 119.5 ?
C5B C6B C1B . . 119.58(11) ?
C5B C6B H6B . . 120.2 ?
C1B C6B H6B . . 120.2 ?
O2B C7B C4B . . 126.30(12) ?
O2B C7B H7B . . 116.9 ?
C4B C7B H7B . . 116.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F1A C1A . 1.3498(12) ?
O1A C3A . 1.2521(13) ?
N1A C2A . 1.3397(13) ?
N1A C3A . 1.3558(13) ?
N2A C4A . 1.3578(14) ?
N2A C3A . 1.3715(13) ?
N2A H1 . 0.877(13) ?
N3A C2A . 1.3231(14) ?
N3A H1CC . 0.891(13) ?
N3A H1A . 0.900(12) ?
C1A C4A . 1.3353(15) ?
C1A C2A . 1.4235(14) ?
C4A H4A . 0.9300 ?
O1B C1B . 1.3520(13) ?
O1B H1B . 0.857(15) ?
O2B C7B . 1.2122(17) ?
C1B C6B . 1.3889(17) ?
C1B C2B . 1.3907(16) ?
C2B C3B . 1.3746(16) ?
C2B H2B . 0.9300 ?
C3B C4B . 1.3920(17) ?
C3B H3B . 0.9300 ?
C4B C5B . 1.3887(18) ?
C4B C7B . 1.4594(15) ?
C5B C6B . 1.3791(17) ?
C5B H5B . 0.9300 ?
C6B H6B . 0.9300 ?
C7B H7B . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2A H1 N1A 2_556 0.877(13) 2.060(13) 2.9354(12) 175.3(14) yes
N3A H1CC O2B . 0.891(13) 2.104(13) 2.9848(13) 169.9(13) yes
N3A H1A O1A 2_546 0.900(12) 2.035(13) 2.9328(12) 176.1(13) yes
C4A H4A O1B 3_766 0.93 2.48 3.2905(14) 145.3 yes
O1B H1B O1A 4_665 0.857(15) 1.854(15) 2.6934(13) 165.9(19) yes
C6B H6B F1A 3_766 0.93 2.56 3.3446(14) 142.6 yes
C7B H7B F1A . 0.93 2.51 2.9886(14) 112.2 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3A N1A C2A N3A . . . . -179.36(10) ?
C3A N1A C2A C1A . . . . 0.55(16) ?
C4A C1A C2A N3A . . . . 177.61(11) ?
F1A C1A C2A N3A . . . . -1.78(16) ?
C4A C1A C2A N1A . . . . -2.30(17) ?
F1A C1A C2A N1A . . . . 178.31(9) ?
C2A N1A C3A O1A . . . . -178.50(10) ?
C2A N1A C3A N2A . . . . 1.84(16) ?
C4A N2A C3A O1A . . . . 177.67(10) ?
C4A N2A C3A N1A . . . . -2.66(16) ?
F1A C1A C4A N2A . . . . -179.10(9) ?
C2A C1A C4A N2A . . . . 1.53(17) ?
C3A N2A C4A C1A . . . . 0.92(17) ?
O1B C1B C2B C3B . . . . 178.79(11) ?
C6B C1B C2B C3B . . . . -0.23(19) ?
C1B C2B C3B C4B . . . . -0.64(19) ?
C2B C3B C4B C5B . . . . 0.72(18) ?
C2B C3B C4B C7B . . . . 179.39(11) ?
C3B C4B C5B C6B . . . . 0.07(18) ?
C7B C4B C5B C6B . . . . -178.65(11) ?
C4B C5B C6B C1B . . . . -0.9(2) ?
O1B C1B C6B C5B . . . . -178.06(11) ?
C2B C1B C6B C5B . . . . 1.01(19) ?
C5B C4B C7B O2B . . . . 173.98(12) ?
C3B C4B C7B O2B . . . . -4.7(2) ?