Mechanochromic asymmetric sulfone derivatives for use in efficient blue organic light-emitting diodes
Guang Li; Juewen Zhao; Dan Zhang; Zhichun Shi; Zelin Zhu; Huanquan Song; Jieji Zhu; Silu Tao; Feng Lu; Qingxiao Tong; Journal of Materials Chemistry C 4 (2016) 8787–8794; doi:10.1039/C6TC02917E

data_7235028
_publ_section_title
;
 Mechanochromic asymmetric sulfone derivatives for use in efficient blue
 organic light-emitting diodes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8787
_journal_page_last               8794
_journal_paper_doi               10.1039/C6TC02917E
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C56 H45 Cl2 N3 O2 S'
_chemical_formula_weight         894.91
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                84.458(3)
_cell_angle_beta                 79.792(3)
_cell_angle_gamma                72.903(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1994(3)
_cell_length_b                   10.2834(4)
_cell_length_c                   23.9507(8)
_cell_measurement_reflns_used    6326
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3170
_cell_measurement_theta_min      4.0800
_cell_volume                     2360.40(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17574
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81576
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Corlorless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             936
_refine_diff_density_max         1.836
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         8295
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0995
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1934P)^2^+2.6218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2945
_refine_ls_wR_factor_ref         0.3217
_reflns_number_gt                6002
_reflns_number_total             8295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-8787.cif
_cod_data_source_block           psc
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2360.40(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7235028