Mechanoresponsive turn-on phosphorescence by a desymmetrization approach.
Tani, Yosuke; Komura, Mao; Ogawa, Takuji; Chemical communications (Cambridge, England) 56 (2020) 6810–6813; doi:10.1039/d0cc01949f

data_7126549
_publ_section_title
;
 Mechanoresponsive turn-on phosphorescence by a desymmetrization approach.
;
_journal_issue                   50
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6810
_journal_page_last               6813
_journal_paper_doi               10.1039/d0cc01949f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C28 H45 Br O2 S2 Si2'
_chemical_formula_weight         613.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-26 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.029(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2742(19)
_cell_length_b                   9.4757(14)
_cell_length_c                   27.688(4)
_cell_measurement_reflns_used    3361
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.062
_cell_volume                     3218.3(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            10083
_diffrn_reflns_point_group_measured_fraction_full 0.730
_diffrn_reflns_point_group_measured_fraction_max 0.683
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.062
_exptl_absorpt_coefficient_mu    1.504
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8806
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 1274 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.147(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5022
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0471P)^2^+2.3046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.452
_reflns_Friedel_fraction_full    0.508
_reflns_Friedel_fraction_max     0.426
_reflns_number_gt                4110
_reflns_number_total             5022
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01949f2.cif
_cod_data_source_block           mk251g
_cod_depositor_comments
'Adding full bibliography for 7126544--7126553.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7126549
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.687
_shelx_estimated_absorpt_t_max   0.864
_shelx_res_checksum              16715
_shelx_hkl_checksum              35122