Solvent-induced conformational changes in color-tunable hydrogen-bonded organic frameworks.
Hu, Longhao; Lin, Chaohui; Zeng, Dailin; Qin, Xianjiao; Lai, Xiao-Li; Gong, Lingshan; Ye, Yingxiang; AlShahrani, Thamraa; Ma, Shengqian; Chemical communications (Cambridge, England) 61 (2025) 17882–17885; doi:10.1039/d5cc03791c

data_7135076
_publ_section_title
;
 Solvent-induced conformational changes in color-tunable hydrogen-bonded
 organic frameworks.
;
_journal_issue                   91
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              17882
_journal_page_last               17885
_journal_paper_doi               10.1039/d5cc03791c
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C38 H30 N2 O8'
_chemical_formula_sum            'C38 H30 N2 O8'
_chemical_formula_weight         642.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-08-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2025-09-04 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                94.792(8)
_cell_angle_beta                 91.588(7)
_cell_angle_gamma                93.494(10)
_cell_formula_units_Z            1
_cell_length_a                   4.7799(6)
_cell_length_b                   11.7694(14)
_cell_length_c                   14.1229(10)
_cell_measurement_reflns_used    1275
_cell_measurement_temperature    291.02(15)
_cell_measurement_theta_max      72.4450
_cell_measurement_theta_min      3.1360
_cell_volume                     789.83(15)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.02(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -69.00 -43.00   1.00    1.50    --  -40.45  70.00 172.00   26
  2  \w    -31.00  30.00   1.00    1.50    --  -40.45  70.00 172.00   61
  3  \w     78.00 123.00   1.00    7.50    --  103.24  70.00 172.00   45
  4  \w    131.00 169.00   1.00    7.50    --  103.24  70.00 172.00   38
  5  \w   -103.00 -26.00   1.00    1.50    --  -40.45 -70.00  41.00   77
  6  \w    -65.00  34.00   1.00    1.50    --  -40.45  38.00 -30.00   99
  7  \w     60.00  95.00   1.00    1.50    --   40.45-125.00 -60.00   35
  8  \w     98.00 135.00   1.00    7.50    --  103.24 125.00  60.00   37
  9  \w    100.00 170.00   1.00    7.50    --  103.24 125.00 120.00   70
 10  \w     90.00 115.00   1.00    7.50    --  103.24-125.00 -90.00   25
 11  \w     78.00 168.00   1.00    7.50    --  103.24  45.00-120.00   90
 12  \w     75.00 153.00   1.00    7.50    --  103.24  61.00 120.00   78
 13  \w     49.00 129.00   1.00    7.50    --  103.24 -61.00 150.00   80
 14  \w     36.00  62.00   1.00    7.50    --  103.24-125.00  90.00   26
 15  \w     79.00 115.00   1.00    7.50    --  103.24-125.00  90.00   36
 16  \w     86.00 112.00   1.00    7.50    --  103.24-125.00   0.00   26
 17  \w     90.00 116.00   1.00    7.50    --  103.24-125.00-180.00   26
 18  \w     46.00  71.00   1.00    7.50    --  103.24-125.00   0.00   25
 19  \w    139.00 165.00   1.00    7.50    --  103.24 125.00  60.00   26
 20  \w     37.00 128.00   1.00    7.50    --  103.24 -70.00  41.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1791217000
_diffrn_orient_matrix_UB_12      -0.1120811000
_diffrn_orient_matrix_UB_13      -0.0262007000
_diffrn_orient_matrix_UB_21      -0.1922442000
_diffrn_orient_matrix_UB_22      0.0292958000
_diffrn_orient_matrix_UB_23      0.0831568000
_diffrn_orient_matrix_UB_31      -0.1879726000
_diffrn_orient_matrix_UB_32      0.0624767000
_diffrn_orient_matrix_UB_33      -0.0662879000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5092
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.771
_diffrn_reflns_theta_min         3.142
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       needle
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0864P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1903
_reflns_number_total             3033
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc03791c2.cif
_cod_data_source_block           4E-Ace
_cod_depositor_comments
'Adding full bibliography for 7135075--7135076.cif.'
_cod_database_code               7135076
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N'
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C16(H16), C13(H13), C15(H15), C14(H14), C8(H8), C5(H5), C6(H6), C7(H7)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C19(H19A,H19B,H19C)
;
_shelx_res_checksum              8127
_shelx_hkl_checksum              24149
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.451
_oxdiff_exptl_absorpt_empirical_full_min 0.585