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_3000450
_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      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-07-04
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.456
_cell_length_b                   3.811
_cell_length_c                   24.879
_cell_measurement_reflns_used    2456
_cell_measurement_temperature    79
_cell_measurement_theta_max      0.9173833620062193
_cell_measurement_theta_min      0.16317160757312757
_cell_volume                     2223.954
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Talos Arctica G2
;
_diffrn_radiation_type           electrons
_diffrn_radiation_wavelength     0.02508
_diffrn_reflns_av_R_equivalents  0.2254
_diffrn_reflns_av_unetI/netI     0.3167
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21049
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        0.855
_diffrn_reflns_theta_max         0.855
_diffrn_reflns_theta_min         0.123
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       needle
_exptl_crystal_F_000             379
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.132
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_extinction_coef       233(38)
_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   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         3836
_refine_ls_number_restraints     757
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.1925
_refine_ls_R_factor_gt           0.1215
_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^)+(0.1287P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2878
_refine_ls_wR_factor_ref         0.3097
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                1186
_reflns_number_total             3836
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1O.cif
_cod_data_source_block           1O
_cod_depositor_comments
'Releasing structure 3000450 into public domain as published material.'
_cod_original_cell_volume        2224.2
_cod_database_code               3000450
_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
 C26-C21 \\sim C26-C25 \\sim C24-C23 \\sim C23-C22 \\sim C22-C21 \\sim C15-C14
\\sim C16-C15 \\sim C17-C16
 \\sim C18-C17 \\sim C19-C18 \\sim C19-C14 \\sim C3-C2 \\sim C4-C3 \\sim
C25-C24 \\sim C5-C4 \\sim C6-C5 \\sim C6-
 C1 \\sim C2-C1 \\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 0.005
Uanis(C12) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.005
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:
 C25(H25), C19(H19), C4(H4A), C23(H23), C20(H20), C10(H10), C9(H9), C22(H22),
 C26(H26), C3(H3), C13(H13), C5(H5), C7(H7), C18(H18), C16(H16), C17(H17),
 C12(H12), C6(H6)
5.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4)
;
_shelx_res_checksum              2051
_shelx_hkl_checksum              54992
_olex2_submission_special_instructions 'No special instructions were received'