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_7126550
_publ_section_title
;
 Mechanoresponsive turn-on phosphorescence by a desymmetrization approach.
;
_journal_issue                   50
_journal_name_full               'Chemical communications (Cambridge, England)'
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_journal_paper_doi               10.1039/d0cc01949f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C28 H45 Br O2 S2 Si2'
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_audit_update_record
;
2020-02-26 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
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_computing_structure_solution    SIR-97
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_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.200
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_refine_diff_density_min         -0.544
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_refine_ls_abs_structure_details
;
 Flack x determined using 1401 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.852(7)
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0884
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_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^)+(0.0579P)^2^+9.4176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1569
_reflns_Friedel_coverage         0.596
_reflns_Friedel_fraction_full    0.667
_reflns_Friedel_fraction_max     0.592
_reflns_number_gt                4272
_reflns_number_total             5948
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01949f2.cif
_cod_data_source_block           mk251i
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126544--7126553.cif.
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7126550
_shelx_shelxl_version_number     2018/3
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_shelx_res_checksum              26721
_shelx_hkl_checksum              38142