Reversible change of luster color from pale yellow to wine red in microcrystalline film by photochromic diarylethene having a naphthyl group
Shiromae, Ryotaro; Nakagawa, Yuma; Watanabe, Shota; Nishimura, Ryo; Morimoto, Masakazu; Yokojima, Satoshi; Nakamura, Shinichiro; Uchida, Kingo; CrystEngComm 26 (2024) 5090–5098; doi:10.1039/D4CE00717D

data_7249252
_publ_section_title
;
 Reversible change of luster color from pale yellow to wine red in
 microcrystalline film by photochromic diarylethene having a naphthyl
 group
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5090
_journal_page_last               5098
_journal_paper_doi               10.1039/D4CE00717D
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C29 H18 F6 N2 S2'
_chemical_formula_weight         572.57
_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
_audit_block_doi                 10.5517/ccdc.csd.cc2hnn61
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-12-12 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.6330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.59250(10)
_cell_length_b                   9.2167(2)
_cell_length_c                   42.8136(9)
_cell_measurement_reflns_used    146012
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      1.91
_cell_volume                     2596.17(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            145973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         2.407
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.9740
_exptl_absorpt_correction_T_min  0.8770
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.383
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5981
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0763P)^2^+1.9541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1591
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5275
_reflns_number_total             5981
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00717d2.cif
_cod_data_source_block           uch203_a
_cod_depositor_comments
'Adding full bibliography for 7249251--7249252.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7249252
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.877
_shelx_estimated_absorpt_t_max   0.974
_shelx_res_checksum              21809