Diethylamino functionalized tetraphenylethenes: structural and electronic modulation of photophysical properties, implication for the CIE mechanism and application to cell imaging
Yiliu Lin; Gan Chen; Lifang Zhao; Wang Zhang Yuan; Yongming Zhang; Ben Zhong Tang; Journal of Materials Chemistry C 3 (2015) 112–120; doi:10.1039/C4TC02161D

data_7233955
_publ_section_title
;
 Diethylamino functionalized tetraphenylethenes: structural and electronic
 modulation of photophysical properties, implication for the CIE mechanism
 and application to cell imaging
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              112
_journal_page_last               120
_journal_paper_doi               10.1039/C4TC02161D
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         C,H,F,N
_chemical_formula_sum            'C34 H36 F2 N2'
_chemical_formula_weight         510.65
_chemical_name_systematic
;
 4,4'-(2,2-bis(4-fluorophenyl)ethene-1,1-diyl)bis(N,N-diethylaniline)
;
_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                73.476(4)
_cell_angle_beta                 76.694(4)
_cell_angle_gamma                88.074(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6825(4)
_cell_length_b                   10.7418(5)
_cell_length_c                   14.3568(7)
_cell_measurement_reflns_used    5395
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.40
_cell_measurement_theta_min      3.29
_cell_volume                     1392.30(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8337
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.99
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0850P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                4182
_reflns_number_total             5015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_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        1392.30(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233955