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_1567382
_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
_chemical_name_systematic
'1-bromo-2,3,5,6-tetrafluorobenzenyl(1,3-dimethylimidazolin-2-ylidene)gold complex'
_chemical_properties_physical    Heat-sensitive
_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             2020-06-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-01 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.586(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.0862(6)
_cell_length_b                   15.4831(7)
_cell_length_c                   12.9171(5)
_cell_measurement_reflns_used    12889
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.3960
_cell_measurement_theta_min      2.3100
_cell_volume                     2700.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_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      293
_diffrn_detector                 'PLATUS 200K area detector'
_diffrn_detector_area_resol_mean 5.811
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -17.00  47.00   0.50    5.00    --   -2.10  14.00 -30.00  128
  2  \w    -91.00  -2.00   0.50    5.00    --   -2.10  43.00  30.00  178
  3  \w     27.00  54.00   0.50    5.00    --   -2.10  29.00 -90.00   54
  4  \w    -91.00 -15.00   0.50    5.00    --   -2.10  29.00 -90.00  152
  5  \w    -53.00 -26.00   0.50    5.00    --   -2.10  14.00 -30.00   54
  6  \w     33.00  58.00   0.50    5.00    --    2.10  43.00-180.00   50
  7  \w    -87.00 -21.00   0.50    5.00    --    2.10  43.00-180.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0003767000
_diffrn_orient_matrix_UB_12      -0.0018561000
_diffrn_orient_matrix_UB_13      0.0549492000
_diffrn_orient_matrix_UB_21      -0.0018760000
_diffrn_orient_matrix_UB_22      0.0458072000
_diffrn_orient_matrix_UB_23      0.0016357000
_diffrn_orient_matrix_UB_31      -0.0524738000
_diffrn_orient_matrix_UB_32      -0.0016355000
_diffrn_orient_matrix_UB_33      -0.0160195000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35621
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.449
_diffrn_reflns_theta_min         2.001
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_exptl_absorpt_coefficient_mu    13.890
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.564
_exptl_crystal_description       plate
_exptl_crystal_F_000             1904
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.111
_refine_diff_density_min         -1.606
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6648
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0550P)^2^+9.5533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1190
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4816
_reflns_number_total             6648
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc03414j6.cif
_cod_data_source_block           hyo-307-rt
_cod_depositor_comments
'Adding full bibliography for 1567382--1567387.cif.'
_cod_database_code               1567382
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C H N F Au Br'
_shelx_estimated_absorpt_t_max   0.607
_shelx_estimated_absorpt_t_min   0.117
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C00J, C00L, C00O, C00M, C00Y, C00W
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.004
 C00Z, C00V, N00F, C14, N011
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.004
 C00I, C00T, C00X, C00P, C00N, C00K
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C00V(H00V), C00Z(H00Z), C010(H010)
3.b Idealised Me refined as rotating group:
 C00R(H00A,H00B,H00C), C00S(H00D,H00E,H00F), C012(H01A,H01B,H01C), C013(H01D,
 H01E,H01F)
;
_shelx_res_checksum              8954
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.853
_oxdiff_exptl_absorpt_empirical_full_min 0.560