Photo-and thermoresponsive N-salicylideneaniline derivatives: solid-state studies and structural aspects
Hulushe, Siya T.; Malan, Frederick P.; Hosten, Eric C.; Lobb, Kevin A.; Khanye, Setshaba D.; Watkins, Gareth M.; New Journal of Chemistry 46 (2022) 20940–20950; doi:10.1039/D1NJ03056F

data_7062198
_publ_section_title
;
 Photo-and thermoresponsive N-salicylideneaniline derivatives: solid-state
 studies and structural aspects
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20940
_journal_page_last               20950
_journal_paper_doi               10.1039/D1NJ03056F
_journal_volume                  46
_journal_year                    2022
_chemical_compound_source        Synthesized
_chemical_formula_moiety         'C14 H9 F3 N2 O3'
_chemical_formula_sum            'C14 H9 F3 N2 O3'
_chemical_formula_weight         310.23
_chemical_melting_point          441
_chemical_name_common
2-((E)-(3-(trifluoromethyl)phenylimino)methyl)-4-nitrophenol
_chemical_name_systematic        Unk
_chemical_properties_physical    thermochromic
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2021-02-28
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2021-03-25 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.830(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3061(3)
_cell_length_b                   6.7681(2)
_cell_length_c                   14.2305(3)
_cell_measurement_reflns_used    6247
_cell_measurement_temperature    294.8(3)
_cell_measurement_theta_max      75.9850
_cell_measurement_theta_min      3.2670
_cell_volume                     1318.85(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.8(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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     25.00 120.00   0.50    0.10    --   47.20  77.00  30.00  190
  2  \w     32.00 120.00   0.50    0.10    --   47.20  57.00 120.00  176
  3  \w     32.00 122.00   0.50    0.10    --   47.20  13.00  79.00  180
  4  \w     25.00 120.00   0.50    0.10    --   47.20  77.00-120.00  190
  5  \w     25.00 120.00   0.50    0.10    --   47.20  77.00-180.00  190
  6  \w     92.00 177.00   0.50    0.80    --  104.75  45.00 -60.00  170
  7  \w    -26.00  42.00   0.50    0.10    --   47.20 -38.00 120.00  136
  8  \w     90.00 172.00   0.50    0.80    --  104.75  13.00  79.00  164
  9  \w    -27.00  12.00   0.50    0.10    --   47.20 -19.00 -60.00   78
 10  \w    -27.00  -1.00   0.50    0.10    --   47.20 -13.00 -91.00   52
 11  \w     32.00  80.00   0.50    0.80    --  104.75 -61.00-180.00   96
 12  \w     32.00  80.00   0.50    0.80    --  104.75 -61.00-150.00   96
 13  \w     32.00  80.00   0.50    0.80    --  104.75 -61.00 -30.00   96
 14  \w     32.00  80.00   0.50    0.80    --  104.75 -61.00  30.00   96
 15  \w     32.00  80.00   0.50    0.80    --  104.75 -61.00  90.00   96
 16  \w     32.00 112.00   0.50    0.80    --  104.75-125.00 150.00  160
 17  \w     32.00 106.00   0.50    0.80    --  104.75 -94.00  30.00  148
 18  \w     32.00 112.00   0.50    0.80    --  104.75-125.00-150.00  160
 19  \w     32.00 112.00   0.50    0.80    --  104.75-125.00-180.00  160
 20  \w     32.00 106.00   0.50    0.80    --  104.75 -94.00-180.00  148
 21  \w     -4.00  28.00   0.50    0.10    --  -47.20  19.00-150.00   64
 22  \w   -112.00 -29.00   0.50    0.80    -- -102.00 125.00-150.00  166
 23  \w   -112.00 -29.00   0.50    0.80    -- -102.00 125.00 -60.00  166
 24  \w    -72.00 -29.00   0.50    0.80    -- -102.00  61.00-180.00   86
 25  \w   -164.00 -87.00   0.50    0.80    -- -102.00 -13.00 -91.00  154
 26  \w   -168.00 -88.00   0.50    0.80    -- -102.00 -15.00-150.00  160
 27  \w   -122.00 -32.00   0.50    0.10    --  -47.20 -13.00 -91.00  180
 28  \w   -175.00 -79.00   0.50    0.80    -- -102.00 -77.00-180.00  192
 29  \w   -168.00 -88.00   0.50    0.80    -- -102.00 -15.00   0.00  160
 30  \w   -175.00 -96.00   0.50    0.80    -- -102.00 -77.00 150.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1049165000
_diffrn_orient_matrix_UB_12      -0.0376430000
_diffrn_orient_matrix_UB_13      -0.0653580000
_diffrn_orient_matrix_UB_21      -0.0369736000
_diffrn_orient_matrix_UB_22      0.0037298000
_diffrn_orient_matrix_UB_23      0.0914719000
_diffrn_orient_matrix_UB_31      -0.0169314000
_diffrn_orient_matrix_UB_32      0.2244124000
_diffrn_orient_matrix_UB_33      -0.0124666000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0106
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8627
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.016
_diffrn_reflns_theta_min         3.245
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (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    1.557
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_recrystallization_method Methanol
_exptl_crystal_size_max          0.731
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.166
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0017(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1415
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.265
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0662P)^2^+0.7550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1262
_reflns_number_total             1415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj03056f2.cif
_cod_data_source_block           sh01b_rt
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7062198