Mechanical deformation and multiple thermal restoration of organic crystals: reversible multi-stage shape-changing effect with luminescence-color changes
Feng, Chi; Seki, Tomohiro; Sakamoto, Shunichi; Sasaki, Toshiyuki; Takamizawa, Satoshi; Ito, Hajime; Chemical Science 13 (2022) 9544–9551; doi:10.1039/D2SC03414J

data_1567387
_publ_section_title
;
 Mechanical deformation and multiple thermal restoration of organic
 crystals: reversible multi-stage shape-changing effect with
 luminescence-color changes
;
_journal_issue                   33
_journal_name_full               'Chemical Science'
_journal_page_first              9544
_journal_page_last               9551
_journal_paper_doi               10.1039/D2SC03414J
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C11 H8 Au Br F4 N2'
_chemical_formula_sum            'C11 H8 Au Br F4 N2'
_chemical_formula_weight         521.07
_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             2022-02-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-03-24 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.533(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6985(5)
_cell_length_b                   15.3528(8)
_cell_length_c                   12.9738(8)
_cell_measurement_reflns_used    4081
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.0520
_cell_measurement_theta_min      2.2470
_cell_volume                     1320.79(18)
_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_temperature      123
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5301
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.376
_diffrn_reflns_theta_min         2.254
_exptl_absorpt_coefficient_mu    14.178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35637
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.620
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.07
_refine_diff_density_max         4.546
_refine_diff_density_min         -3.378
_refine_diff_density_rms         0.549
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         5301
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0714
_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^)+(0.1599P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2079
_refine_ls_wR_factor_ref         0.2239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3954
_reflns_number_total             5301
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc03414j6.cif
_cod_data_source_block           hyo-197-4-twin_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 1567382--1567387.cif.'
_cod_original_cell_volume        1320.79(17)
_cod_database_code               1567387
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.437
_shelx_estimated_absorpt_t_min   0.077
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.7818(17)
 0.2182(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C00D \\sim C00H \\sim C3 \\sim N10 \\sim N005: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.08
C4 \\sim C2 \\sim F003 \\sim C00I: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 F003, C4, C00I, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.004
 C3, N10, N005
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.004
 C00H, C00D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00H(H00H)
5.b Idealised Me refined as rotating group:
 C00G(H00A,H00B,H00C), C5(H5A,H5B,H5C)
;
_olex2_submission_special_instructions 'No special instructions were received'