White-light emission from a single heavy atom-free molecule with room temperature phosphorescence, mechanochromism and thermochromism
Xu, Bingjia; Wu, Haozhong; Chen, Junru; Yang, Zhan; Yang, Zhiyong; Wu, Yuan-Chun; Zhang, Yi; Jin, Chongjun; Lu, Po-Yen; Chi, Zhenguo; Liu, Siwei; Xu, Jiarui; Aldred, Matthew; Chem. Sci. 8 (2017) 1909–; doi:10.1039/C6SC03038F

data_1544444
_publ_section_title
;
 White-light emission from a single heavy atom-free molecule with room
 temperature phosphorescence, mechanochromism and thermochromism
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              1909
_journal_paper_doi               10.1039/C6SC03038F
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C37 H24 Cl2 O2 S3'
_chemical_formula_weight         667.64
_chemical_name_systematic        SDB2t
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-21 deposited with the CCDC.
2016-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.268(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3865(3)
_cell_length_b                   12.1945(3)
_cell_length_c                   26.4154(6)
_cell_measurement_reflns_used    2441
_cell_measurement_temperature    294.83(10)
_cell_measurement_theta_max      66.7430
_cell_measurement_theta_min      3.3240
_cell_volume                     3015.22(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294.83(10)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            5373
_diffrn_reflns_theta_full        66.86
_diffrn_reflns_theta_max         66.86
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    4.158
_exptl_absorpt_correction_T_max  0.6577
_exptl_absorpt_correction_T_min  0.2939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+1.8192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                2219
_reflns_number_total             2630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc03038f2.cif
_cod_data_source_block           SDB2t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1544443--1544444.cif.
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               1544444