D–A Solid Emitter with Crowded and Remarkably Twisted Conformations Exhibiting Multifunctionality and Multicolor Mechanochromism
Gong, Yongyang; Zhang, Yiren; Yuan, Wang Zhang; Sun, Jing Zhi; Zhang, Yongming; The Journal of Physical Chemistry C 118 (2014) 10998–; doi:10.1021/jp500556p

data_1516032
_publ_contact_author             'Wang Zhang Yuan'
_publ_section_title
;
 D--A Solid Emitter with Crowded and Remarkably Twisted Conformations
 Exhibiting Multifunctionality and Multicolor Mechanochromism
;
_journal_issue                   20
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              10998
_journal_paper_doi               10.1021/jp500556p
_journal_volume                  118
_journal_year                    2014
_chemical_formula_moiety         C48H33N3
_chemical_formula_sum            'C48 H33 N3'
_chemical_formula_weight         651.7957
_chemical_melting_point          245
_chemical_name_common            AN2TPAN
_chemical_name_systematic
; 
 2,2'-((phenylazanediyl)bis(4,1-phenylene))bis(3,3-diphenylacrylonitrile) 
;
_space_group_IT_number           96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6097(11)
_cell_length_b                   10.6097(11)
_cell_length_c                   32.495(7)
_cell_measurement_temperature    296(2)
_cell_volume                     3657.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22946
_diffrn_reflns_theta_full        28.16
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.128
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1606
_refine_diff_density_max         0.104
_refine_diff_density_min         -0.118
_refine_diff_density_rms         0.026
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   5(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.551
_refine_ls_shift/su_mean         0.100
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.1792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                2687
_reflns_number_total             4468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp500556p_si_002.cif
_cod_data_source_block           AN2TPAN
_cod_depositor_comments
;
  Moved the _audit_creation_method data item out of the loop.

  Antanas Vaitkus,
  2019-03-01

  Adding full bibliography for 1516032.cif.
;
_cod_original_cell_volume        3657.8(9)
_cod_database_code               1516032