Reversible on/off switching of photochromic properties in N-salicylideneaniline co-crystals by heating and humidification
Sugiyama, Haruki; Johmoto, Kohei; Sekine, Akiko; Uekusa, Hidehiro; CrystEngComm 21 (2019) 3170–; doi:10.1039/C9CE00442D

data_7232658
_publ_section_title
;
 Reversible on/off switching of photochromic properties in
 N-salicylideneaniline co-crystals by heating and humidification
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3170
_journal_paper_doi               10.1039/C9CE00442D
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C21 H21 N3 O5'
_chemical_formula_sum            'C21 H21 N3 O5'
_chemical_formula_weight         395.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2019-03-04 deposited with the CCDC.    2019-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_c                   42.0629(8)
_cell_measurement_reflns_used    18762
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      3.18
_cell_volume                     3913.78(13)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2008)'
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_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID-II IP Area Detector'
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_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
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_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_min       -8
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_diffrn_reflns_theta_full        67.686
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_diffrn_reflns_theta_min         4.238
_diffrn_source                   'rotating anode X-ray tube'
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_exptl_absorpt_correction_T_min  0.725
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_exptl_absorpt_process_details   'Absorption was corrected by ABSCOR'
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.310
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_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.186
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_refine_ls_extinction_coef       0.00056(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0762P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1245
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2916
_reflns_number_total             3584
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7232658--7232659.cif.'
_cod_database_code               7232658
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.788
_shelx_estimated_absorpt_t_max   0.849
_shelx_res_checksum              23717