Synthesis and Optical Properties of Donor-Acceptor-Type 1,3,5,9-Tetraarylpyrenes: Controlling Intramolecular Charge-Transfer Pathways by the Change of π-Conjugation Directions for Emission Color Modulations.
Liu, Rui; Ran, Huijuan; Zhao, Zhen; Yang, Xueli; Zhang, Jiali; Chen, Lijuan; Sun, Huaming; Hu, Jian-Yong; ACS omega 3 (2018) 5866–5875; doi:10.1021/acsomega.8b00583

data_4515962
_publ_section_title
;
 Synthesis and Optical Properties of Donor-Acceptor-Type
 1,3,5,9-Tetraarylpyrenes: Controlling Intramolecular Charge-Transfer
 Pathways by the Change of \p-Conjugation Directions for Emission Color
 Modulations.
;
_journal_issue                   5
_journal_name_full               'ACS omega'
_journal_page_first              5866
_journal_page_last               5875
_journal_paper_doi               10.1021/acsomega.8b00583
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'C46 H34 O2'
_chemical_formula_sum            'C46 H34 O2'
_chemical_formula_weight         618.73
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-09-29
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   51.797(3)
_cell_length_b                   51.797(3)
_cell_length_c                   6.5592(4)
_cell_measurement_reflns_used    7575
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      68.21
_cell_measurement_theta_min      4.52
_cell_volume                     15240.2(16)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      153.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            13966
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.200
_diffrn_reflns_theta_min         2.955
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0951 before and 0.0611 after correction. The Ratio of minimum to maximum transmission is 0.7466. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5868
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.137
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0968P)^2^+2.8079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5088
_reflns_number_total             6125
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b00583_si_003.cif
_cod_data_source_block           liurui20170601_1_0m
_cod_original_cell_volume        15240.1(19)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4515962
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.927
_shelx_estimated_absorpt_t_min   0.845
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C15(H15), C18(H18),
 C20(H20), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42)
2.b Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
;
_olex2_submission_special_instructions 'No special instructions were received'