Mechanically-sensitive fluorochromism by molecular domino transformation in a Schiff base crystal
Sasaki, Toshiyuki; Nakane, Takanori; Kawamoto, Akihiro; Zhao, Yakai; Fujimoto, Yushi; Nishizawa, Tomohiro; Kalita, Nabadeep; Tsuzuki, Seiji; Ito, Fuyuki; Ramamurty, Upadrasta; Thakuria, Ranjit; Kurisu, Genji; Journal of Materials Chemistry C 12 (2024) 8508–8513; doi:10.1039/D4TC00406J

data_3000451
_publ_section_title
;
 Mechanically-sensitive fluorochromism by molecular domino transformation
 in a Schiff base crystal
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8508
_journal_page_last               8513
_journal_paper_doi               10.1039/D4TC00406J
_journal_volume                  12
_journal_year                    2024
_chemical_formula_moiety         'C13 H10 N2 O3'
_chemical_formula_sum            'C13 H10 N2 O3'
_chemical_formula_weight         242.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-19
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.73
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.450
_cell_length_b                   5.735
_cell_length_c                   15.344
_cell_measurement_reflns_used    42756
_cell_measurement_temperature    79
_cell_measurement_theta_max      1.1916586979282382
_cell_measurement_theta_min      0.13525662239357933
_cell_volume                     1085.618
_computing_cell_refinement
'dials.two_theta_refine (Waterman et al., 2016)'
_computing_data_collection
'Verlox (Thermo Fisher Scientific) and SerialEM (Mastronarde, 2005)'
_computing_data_reduction        'dials.scale (Beilsten-Edmands et al., 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      79
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
;
Talos Arctica G2
;
_diffrn_radiation_type           electrons
_diffrn_radiation_wavelength     0.02508
_diffrn_reflns_av_R_equivalents  0.2378
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            208643
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        0.862
_diffrn_reflns_theta_max         0.957
_diffrn_reflns_theta_min         0.134
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       columnar
_exptl_crystal_F_000             189
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       7285(27)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2657
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.1972
_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^)+(0.1613P)^2^+0.9315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4428
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2180
_reflns_number_total             2657
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1Y.cif
_cod_data_source_block           1Y
_cod_depositor_comments
'Releasing structure 3000451 into public domain as published material.'
_cod_original_cell_volume        1085.6
_cod_database_code               3000451
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C6-C1 \\sim C2-C1 \\sim C3-C2 \\sim C4-C3 \\sim C5-C4 \\sim C6-C5 \\sim C8-C13
\\sim C9-C8 \\sim C9-C10 \\sim C11-
 C10 \\sim C12-C11 \\sim C13-C12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C13(H13), C3(H3), C5(H5), C6(H6), C10(H10), C12(H12), C9(H9)
5.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              65293
_shelx_hkl_checksum              17087
_olex2_submission_special_instructions 'No special instructions were received'