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_7126551
_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'
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_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
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_atom_sites_solution_hydrogens   geom
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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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_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.4855
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_computing_cell_refinement       CrystalClear
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_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
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_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      300(2)
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_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0410
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_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -36
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_exptl_absorpt_coefficient_mu    1.465
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_exptl_absorpt_correction_T_min  0.9104
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.234
_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         0.634
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 1243 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.859(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5743
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0614
_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^)+(0.0600P)^2^+9.9668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1634
_reflns_Friedel_coverage         0.529
_reflns_Friedel_fraction_full    0.603
_reflns_Friedel_fraction_max     0.520
_reflns_number_gt                3871
_reflns_number_total             5743
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01949f2.cif
_cod_data_source_block           mk251j
_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               7126551
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.693
_shelx_estimated_absorpt_t_max   0.867
_shelx_res_checksum              31605
_shelx_hkl_checksum              99142