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_7062008
_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_formula_moiety         'C13 H9 Cl N2 O3'
_chemical_formula_sum            'C13 H9 Cl N2 O3'
_chemical_formula_weight         276.66
_chemical_name_common            5-nitro-N-[3-(chloro)phenyl]salicylaldimine
_chemical_name_systematic
2-((E)-(3-chlorophenylimino)methyl-4-nitrophenol
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-25
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2018.12.05 svn.r3537 for Rigaku Oxford Diffraction, GUI svn.r5625)
;
_audit_update_record
;
2022-07-19 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.845(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7430(5)
_cell_length_b                   3.7894(10)
_cell_length_c                   21.5528(7)
_cell_measurement_reflns_used    4183
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      77.6180
_cell_measurement_theta_min      3.5700
_cell_volume                     1203.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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      298(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.953
_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     98.00 160.00   0.50    0.28    --  110.25  18.00 -15.00  124
  2  \w    130.00 178.00   0.50    0.28    --  110.25  61.00 -90.00   96
  3  \w     97.00 173.00   0.50    0.28    --  110.25  15.00 -90.00  152
  4  \w     35.00 110.00   0.50    0.06    --   46.83  18.00 -15.00  150
  5  \w     -3.00  22.00   0.50    0.06    --  -46.83  18.00 -15.00   50
  6  \w    -72.00 -47.00   0.50    0.28    -- -102.00  61.00 -60.00   50
  7  \w    -27.00  24.00   0.50    0.06    --  -46.83  37.00 120.00  102
  8  \w     39.00  77.00   0.50    0.28    --  110.25 -61.00  90.00   76
  9  \w     42.00  67.00   0.50    0.28    --  110.25 -61.00 150.00   50
 10  \w    -26.00  13.00   0.50    0.06    --   46.83 -19.00  30.00   78
 11  \w    -27.00  -2.00   0.50    0.06    --   46.83 -18.00 175.00   50
 12  \w     49.00  80.00   0.50    0.28    --  110.25 -61.00   0.00   62
 13  \w     50.00  76.00   0.50    0.28    --  110.25 -61.00 -30.00   52
 14  \w     38.00  76.00   0.50    0.28    --  110.25 -61.00-180.00   76
 15  \w     46.00  90.00   0.50    0.06    --   46.83-125.00-120.00   88
 16  \w     71.00 110.00   0.50    0.28    --  110.25-125.00 -90.00   78
 17  \w     79.00 105.00   0.50    0.28    --  110.25 -94.00   0.00   52
 18  \w     38.00  65.00   0.50    0.28    --  110.25 -94.00   0.00   54
 19  \w     60.00 100.00   0.50    0.28    --  110.25-125.00  90.00   80
 20  \w     63.00 106.00   0.50    0.28    --  110.25 -94.00  90.00   86
 21  \w   -173.00 -99.00   0.50    0.28    -- -102.00 -45.00  90.00  148
 22  \w   -157.00 -92.00   0.50    0.28    -- -102.00 -30.00  90.00  130
 23  \w   -145.00 -92.00   0.50    0.28    -- -102.00 -18.00 175.00  106
 24  \w   -114.00 -41.00   0.50    0.06    --  -46.83 -18.00 175.00  146
;
_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      0.0048244000
_diffrn_orient_matrix_UB_12      -0.0160099000
_diffrn_orient_matrix_UB_13      0.0714589000
_diffrn_orient_matrix_UB_21      -0.1015806000
_diffrn_orient_matrix_UB_22      -0.0950064000
_diffrn_orient_matrix_UB_23      0.0003630000
_diffrn_orient_matrix_UB_31      0.0242457000
_diffrn_orient_matrix_UB_32      -0.3948737000
_diffrn_orient_matrix_UB_33      -0.0030101000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6431
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.264
_diffrn_reflns_theta_min         3.579
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.882
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Needles
_exptl_crystal_F_000             564
_exptl_crystal_recrystallization_method 'slow evaporation from MeCN'
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0507P)^2^+0.4850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1159
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1983
_reflns_number_total             2461
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj03056f3.cif
_cod_data_source_block           sh37_300b_auto
_cod_original_cell_volume        1203.47(6)
_cod_database_code               7062008
_shelx_res_checksum              27974