#------------------------------------------------------------------------------
#$Date: 2025-08-22 15:50:14 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/70/7207072.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_7207072
loop_
_publ_author_name
'Chattopadhyay, Basab'
'Ghosh, Soumen'
'Mondal, Swastik'
'Mukherjee, Monika'
'Mukherjee, Alok K.'
_publ_section_title
;
 Structural study of three o-hydroxyacetophenone derivatives using X-ray
 powder diffraction: interplay of weak intermolecular interactions
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              837
_journal_paper_doi               10.1039/c1ce05920c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C14 H18 O5'
_chemical_formula_weight         266.29
_chemical_name_common
;from
E:/CRYSTAL/Powder/TASKS/swastik_organic_final/org4/gsas/full_
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2011-02-10T15:22
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2011-02-10T15:22 Initial CIF as created by GSAS2CIF

2011-02-11 # Formatted by publCIF
;
_cell_angle_alpha                90.0
_cell_angle_beta                 95.738(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.0139(5)
_cell_length_b                   7.26162(28)
_cell_length_c                   23.9540(18)
_cell_measurement_temperature    295
_cell_volume                     1386.99(15)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_monochromator  germanium
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu Ka1'
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
; GSAS Absorption/surface roughness correction: function number 0
No correction is applied.
;
_pd_block_id                     2011-02-10T15:22|ALL_RES1|d8|d8
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colourless
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        100.99899
_pd_meas_2theta_range_min        5.019
_pd_meas_number_of_points        4800
_pd_meas_scan_method             step
_pd_phase_name
'from E:/CRYSTAL/Powder/TASKS/swastik_organic_final/org4/gsas/full_'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        100.99899
_pd_proc_2theta_range_min        5.019
_pd_proc_info_datetime           2011-02-10T15:22:21
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 1 with 36 terms.
Shifted Chebyshev function of 1st kind
1: 323.892 2: -175.024 3: 65.3428 4: 11.8882
5: -39.0088 6: 49.0155 7: -60.7664 8: 53.1185
9: -33.3128 10: 8.11034 11: 7.65458 12: -25.0747
13: 41.5411 14: -38.8512 15: 19.6032 16: 10.7336
17: -28.2113 18: 24.9824 19: -11.5260 20: -3.74159
21: 8.38675 22: -9.94071 23: 4.57174 24: -0.431196
25: 1.42912 26: -1.67641 27: 3.95688 28: -0.487886
29: -7.24312 30: 5.43180 31: -0.902020 32: -9.56026
33: 9.19116 34: -2.81448 35: 1.11360 36: 0.823102
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
CW Profile function number 2 with 18 terms
Profile coefficients for Simpson's rule integration of pseudovoigt function
C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
Peak tails are ignored where the intensity is below 0.0100 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_prof_R_factor        0.0496
_pd_proc_ls_prof_wR_expected     0.0432
_pd_proc_ls_prof_wR_factor       0.0751
_pd_proc_number_of_points        4800
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.83
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_restraints     126
_refine_ls_R_Fsqd_factor         0.12078
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.007
_reflns_d_resolution_low         11.917
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -24
_reflns_number_total             1420
_cod_data_source_file            c1ce05920c.txt
_cod_data_source_block           ALL_RES1_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (56
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (63 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1386.99(16)
_cod_database_code               7207072
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +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_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C3 0.5429(5) 0.2281(5) 0.51520(17) 1.0 Uiso 0.04 4
C C4 0.5398(5) 0.1707(5) 0.57070(17) 1.0 Uiso 0.04 4
C C5 0.3870(5) 0.1452(5) 0.59266(21) 1.0 Uiso 0.04 4
C C6 0.2380(5) 0.1779(5) 0.55905(17) 1.0 Uiso 0.04 4
C C1 0.2395(6) 0.2354(5) 0.50345(19) 1.0 Uiso 0.04 4
C C2 0.3934(6) 0.2609(5) 0.48152(21) 1.0 Uiso 0.04 4
C C11 0.5556(4) 0.3409(4) 0.40581(16) 1.0 Uiso 0.04 4
C C12 0.5247(10) 0.4011(8) 0.34541(20) 1.0 Uiso 0.04 4
C C13 0.6749(4) 0.4871(4) 0.26492(15) 1.0 Uiso 0.04 4
C C14 0.8565(4) 0.4983(4) 0.25472(12) 1.0 Uiso 0.04 4
C C10 0.7012(4) 0.1335(4) 0.60629(12) 1.0 Uiso 0.04 4
C C9 0.2061(4) 0.0676(4) 0.66377(12) 1.0 Uiso 0.04 4
C C7 0.0747(7) 0.2692(8) 0.46870(20) 1.0 Uiso 0.04 4
C C8 0.0685(4) 0.3604(4) 0.41144(14) 1.0 Uiso 0.04 4
O O5 0.6674(9) 0.4266(7) 0.32246(21) 1.0 Uiso 0.04 4
O O4 0.3891(12) 0.4274(14) 0.3212(4) 1.0 Uiso 0.04 4
O O3 0.3999(6) 0.3148(7) 0.42715(24) 1.0 Uiso 0.04 4
O O2 0.3692(7) 0.0875(7) 0.64657(24) 1.0 Uiso 0.04 4
O O1 -0.0550(10) 0.2470(11) 0.4893(4) 1.0 Uiso 0.04 4
H H6 0.1361 0.16129 0.57357 1.0 Uiso 0.06 4
H H3 0.64508 0.24369 0.50046 1.0 Uiso 0.06 4
H H11A 0.61971 0.22687 0.40868 1.0 Uiso 0.06 4
H H11B 0.6206 0.43383 0.4279 1.0 Uiso 0.06 4
H H13A 0.62159 0.60739 0.25903 1.0 Uiso 0.06 4
H H13B 0.61607 0.40038 0.23927 1.0 Uiso 0.06 4
H H14A 0.91909 0.55446 0.28674 1.0 Uiso 0.06 4
H H14B 0.8684 0.57111 0.22205 1.0 Uiso 0.06 4
H H14C 0.89878 0.37669 0.2496 1.0 Uiso 0.06 4
H H10A 0.72272 0.23074 0.63308 1.0 Uiso 0.06 4
H H10B 0.79115 0.12701 0.58272 1.0 Uiso 0.06 4
H H10C 0.69261 0.01859 0.6255 1.0 Uiso 0.06 4
H H9A 0.14916 0.18418 0.66124 1.0 Uiso 0.06 4
H H9B 0.21419 0.025 0.70191 1.0 Uiso 0.06 4
H H9C 0.14324 -0.02015 0.64009 1.0 Uiso 0.06 4
H H8A -0.04518 0.36017 0.39422 1.0 Uiso 0.06 4
H H8B 0.13827 0.29459 0.38801 1.0 Uiso 0.06 4
H H8C 0.10708 0.485 0.41595 1.0 Uiso 0.06 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 56.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
O 20.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
H 72.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
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
_geom_angle_publ_flag
C4 C3 C2 120.35(26) 1_555 1_555 n
C4 C3 H3 119.9(4) 1_555 1_555 n
C2 C3 H3 119.77(34) 1_555 1_555 n
C3 C4 C5 119.97(29) 1_555 1_555 n
C3 C4 C10 119.87(26) 1_555 1_555 n
C5 C4 C10 120.15(27) 1_555 1_555 n
C4 C5 C6 119.65(30) 1_555 1_555 n
C4 C5 O2 124.84(33) 1_555 1_555 n
C6 C5 O2 115.51(32) 1_555 1_555 n
C5 C6 C1 120.92(27) 1_555 1_555 n
C5 C6 H6 119.86(34) 1_555 1_555 n
C1 C6 H6 119.2(4) 1_555 1_555 n
C6 C1 C2 119.25(31) 1_555 1_555 n
C6 C1 C7 118.95(28) 1_555 1_555 n
C2 C1 C7 121.79(30) 1_555 1_555 n
C3 C2 C1 119.85(31) 1_555 1_555 n
C3 C2 O3 119.20(30) 1_555 1_555 n
C1 C2 O3 120.94(32) 1_555 1_555 n
C12 C11 O3 108.70(34) 1_555 1_555 n
C12 C11 H11A 110.46(33) 1_555 1_555 n
C12 C11 H11B 110.34(35) 1_555 1_555 n
O3 C11 H11A 109.90(33) 1_555 1_555 n
O3 C11 H11B 109.91(33) 1_555 1_555 n
H11A C11 H11B 107.52(34) 1_555 1_555 n
C11 C12 O5 111.8(4) 1_555 1_555 n
C11 C12 O4 124.5(4) 1_555 1_555 n
O5 C12 O4 123.7(4) 1_555 1_555 n
C14 C13 O5 107.65(33) 1_555 1_555 n
C14 C13 H13A 110.17(27) 1_555 1_555 n
C14 C13 H13B 110.49(27) 1_555 1_555 n
O5 C13 H13A 110.40(32) 1_555 1_555 n
O5 C13 H13B 109.95(33) 1_555 1_555 n
H13A C13 H13B 108.18(33) 1_555 1_555 n
C13 C14 H14A 109.22(25) 1_555 1_555 n
C13 C14 H14B 109.91(27) 1_555 1_555 n
C13 C14 H14C 109.37(24) 1_555 1_555 n
H14A C14 H14B 109.31(27) 1_555 1_555 n
H14A C14 H14C 109.21(28) 1_555 1_555 n
H14B C14 H14C 109.81(28) 1_555 1_555 n
C4 C10 H10A 109.58(28) 1_555 1_555 n
C4 C10 H10B 109.26(25) 1_555 1_555 n
C4 C10 H10C 109.24(25) 1_555 1_555 n
H10A C10 H10B 109.58(28) 1_555 1_555 n
H10A C10 H10C 109.67(27) 1_555 1_555 n
H10B C10 H10C 109.49(29) 1_555 1_555 n
O2 C9 H9A 109.76(31) 1_555 1_555 n
O2 C9 H9B 109.47(33) 1_555 1_555 n
O2 C9 H9C 109.92(32) 1_555 1_555 n
H9A C9 H9B 109.25(28) 1_555 1_555 n
H9A C9 H9C 109.19(30) 1_555 1_555 n
H9B C9 H9C 109.23(28) 1_555 1_555 n
C1 C7 C8 121.09(32) 1_555 1_555 n
C1 C7 O1 119.7(4) 1_555 1_555 n
C8 C7 O1 118.4(4) 1_555 1_555 n
C7 C8 H8A 109.29(29) 1_555 1_555 n
C7 C8 H8B 110.04(31) 1_555 1_555 n
C7 C8 H8C 109.20(32) 1_555 1_555 n
H8A C8 H8B 109.31(30) 1_555 1_555 n
H8A C8 H8C 109.33(30) 1_555 1_555 n
H8B C8 H8C 109.64(28) 1_555 1_555 n
C12 O5 C13 123.5(4) 1_555 1_555 n
C2 O3 C11 120.3(4) 1_555 1_555 n
C5 O2 C9 119.2(4) 1_555 1_555 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3 C4 1.3958(35) 1_555 n
C3 C2 1.396(4) 1_555 n
C3 H3 0.9305(33) 1_555 n
C4 C3 1.3958(35) 1_555 n
C4 C5 1.3923(35) 1_555 n
C4 C10 1.501(4) 1_555 n
C5 C4 1.3923(35) 1_555 n
C5 C6 1.392(4) 1_555 n
C5 O2 1.379(4) 1_555 n
C6 C5 1.392(4) 1_555 n
C6 C1 1.397(4) 1_555 n
C6 H6 0.9270(33) 1_555 n
C1 C6 1.397(4) 1_555 n
C1 C2 1.401(4) 1_555 n
C1 C7 1.509(4) 1_555 n
C2 C3 1.396(4) 1_555 n
C2 C1 1.401(4) 1_555 n
C2 O3 1.366(4) 1_555 n
C11 C12 1.508(4) 1_555 n
C11 O3 1.408(4) 1_555 n
C11 H11A 0.9731(30) 1_555 n
C11 H11B 0.9755(31) 1_555 n
C12 C11 1.508(4) 1_555 n
C12 O5 1.330(4) 1_555 n
C12 O4 1.195(4) 1_555 n
C13 C14 1.5020(32) 1_555 n
C13 O5 1.454(4) 1_555 n
C13 H13A 0.9763(30) 1_555 n
C13 H13B 0.9687(30) 1_555 n
C14 C13 1.5020(32) 1_555 n
C14 H14A 0.9639(28) 1_555 n
C14 H14B 0.9570(29) 1_555 n
C14 H14C 0.9584(27) 1_555 n
C10 C4 1.501(4) 1_555 n
C10 H10A 0.9579(27) 1_555 n
C10 H10B 0.9600(27) 1_555 n
C10 H10C 0.9589(28) 1_555 n
C9 O2 1.416(4) 1_555 n
C9 H9A 0.9612(28) 1_555 n
C9 H9B 0.9605(29) 1_555 n
C9 H9C 0.9614(29) 1_555 n
C7 C1 1.509(4) 1_555 n
C7 C8 1.520(4) 1_555 n
C7 O1 1.205(4) 1_555 n
C8 C7 1.520(4) 1_555 n
C8 H8A 0.9619(30) 1_555 n
C8 H8B 0.9586(28) 1_555 n
C8 H8C 0.9586(29) 1_555 n
O5 C12 1.330(4) 1_555 n
O5 C13 1.454(4) 1_555 n
O4 C12 1.195(4) 1_555 n
O3 C2 1.366(4) 1_555 n
O3 C11 1.408(4) 1_555 n
O2 C5 1.379(4) 1_555 n
O2 C9 1.416(4) 1_555 n
O1 C7 1.205(4) 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
379.0 0.002639 409.21149 409.21271
381.0 0.002625 402.23300 402.23370
383.0 0.002611 396.24478 396.24500
383.0 0.002611 391.16589 391.16595
384.0 0.002604 386.92029 386.92007
386.0 0.002591 383.43628 383.43585
387.0 0.002584 380.64651 380.64597
386.0 0.002591 378.48849 378.48776
385.0 0.002597 376.90302 376.90222
383.0 0.002611 375.83502 375.83405
383.0 0.002611 375.23312 375.23221
386.0 0.002591 375.04962 375.04855
391.0 0.002558 375.23947 375.23840
396.0 0.002525 375.76129 375.76025
401.0 0.002494 376.57657 376.57547
403.0 0.002481 377.64917 377.64813
402.0 0.002488 378.94638 378.94537
399.0 0.002506 380.43735 380.43634
395.0 0.002532 382.09381 382.09293
393.0 0.002545 383.88962 383.88873
393.0 0.002545 385.80115 385.80014
394.0 0.002538 387.80609 387.80539
395.0 0.002532 389.88486 389.88416
395.0 0.002532 392.01883 392.01825
393.0 0.002545 394.19174 394.19116
391.0 0.002558 396.38849 396.38791
389.0 0.002571 398.59537 398.59494
387.0 0.002584 400.80048 400.80011
388.0 0.002577 402.99271 402.99243
391.0 0.002558 405.16272 405.16238
395.0 0.002532 407.30194 407.30167
401.0 0.002494 409.40280 409.40256
406.0 0.002463 411.45889 411.45874
411.0 0.002433 413.46487 413.46472
414.0 0.002415 415.41583 415.41586
416.0 0.002404 417.30804 417.30807
417.0 0.002398 419.13843 419.13834
417.0 0.002398 420.90454 420.90469
416.0 0.002404 422.60440 422.60455
417.0 0.002398 424.23691 424.23697
417.0 0.002398 425.80127 425.80139
417.0 0.002398 427.29721 427.29742
416.0 0.002404 428.72513 428.72537
414.0 0.002415 430.08554 430.08582
412.0 0.002427 431.37933 431.37955
410.0 0.002439 432.60815 432.60822
410.0 0.002439 433.77322 433.77338
413.0 0.002421 434.87656 434.87671
419.0 0.002387 435.92041 435.92050
427.0 0.002342 436.90674 436.90701
435.0 0.002299 437.83856 437.83871
441.0 0.002268 438.71808 438.71814
445.0 0.002247 439.54828 439.54834
446.0 0.002242 440.33191 440.33200
445.0 0.002247 441.07205 441.07211
441.0 0.002268 441.77188 441.77197
436.0 0.002294 442.43405 442.43417
431.0 0.002320 443.06241 443.06244
428.0 0.002336 443.65948 443.65948
429.0 0.002331 444.22873 444.22864
434.0 0.002304 444.77310 444.77307
442.0 0.002262 445.29620 445.29602
451.0 0.002217 445.80054 445.80038
456.0 0.002193 446.28943 446.28922
455.0 0.002198 446.76611 446.76593
448.0 0.002232 447.23331 447.23306
439.0 0.002278 447.69391 447.69366
432.0 0.002315 448.15091 448.15070
432.0 0.002315 448.60699 448.60660
440.0 0.002273 449.06488 449.06442
453.0 0.002208 449.52701 449.52661
463.0 0.002160 449.99591 449.99542
467.0 0.002141 450.47418 450.47375
462.0 0.002165 450.96402 450.96350
452.0 0.002212 451.46747 451.46695
443.0 0.002257 451.98691 451.98630
441.0 0.002268 452.52402 452.52353
449.0 0.002227 453.08099 453.08051
461.0 0.002169 453.65945 453.65891
472.0 0.002119 454.26114 454.26056
474.0 0.002110 454.88760 454.88690
466.0 0.002146 455.54028 455.53973
455.0 0.002198 456.22058 456.21994
447.0 0.002237 456.92990 456.92926
451.0 0.002217 457.66907 457.66843
467.0 0.002141 458.43927 458.43872
489.0 0.002045 459.24185 459.24109
506.0 0.001976 460.07690 460.07617
510.0 0.001961 460.94586 460.94501
461.0 0.002169 461.84882 461.84821
506.0 0.001976 462.78674 462.78613
518.0 0.001931 463.76001 463.75943
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203.0 . . .
202.0 . . .
203.0 . . .
205.0 . . .
208.0 . . .
210.0 . . .
211.0 . . .
211.0 . . .
210.0 . . .
208.0 . . .
207.0 . . .
207.0 . . .
207.0 . . .
208.0 . . .
208.0 . . .
208.0 . . .
208.0 . . .
209.0 . . .
210.0 . . .
211.0 . . .
211.0 . . .
209.0 . . .
206.0 . . .
203.0 . . .
201.0 . . .
201.0 . . .
202.0 . . .
203.0 . . .
204.0 . . .
204.0 . . .
204.0 . . .
204.0 . . .
206.0 . . .
210.0 . . .
213.0 . . .
215.0 . . .
215.0 . . .
212.0 . . .
207.0 . . .
202.0 . . .
199.0 . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139196158
