Assembly of twisted luminescent architectures based on acenaphtho[1,2-k]fluoranthene derivatives
Liang Han; Yuewei Zhang; Weiping Chen; Xiao Cheng; Kaiqing Ye; Jingying Zhang; Yue Wang; Chem.Commun. 51 (2015) 4477–; doi:10.1039/C5cc00476D

data_7116653
_publ_section_title
;
 Assembly of twisted luminescent architectures based on
 acenaphtho[1,2-k]fluoranthene derivatives
;
_journal_name_full               Chem.Commun.
_journal_page_first              4477
_journal_paper_doi               10.1039/C5cc00476D
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C98 H126 O6'
_chemical_formula_weight         1399.99
_chemical_name_common            DPAF-8
_chemical_name_systematic
; 
 7,14-bis(3',4',5'-tris(octyloxy)-[1,1'-biphenyl]-4-yl)acenaphtho[1,2-k]fluoranthene  
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-14 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                80.708(3)
_cell_angle_beta                 78.639(2)
_cell_angle_gamma                78.993(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3348(10)
_cell_length_b                   19.1818(18)
_cell_length_c                   22.503(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4257.4(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.1195
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18397
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.9935
_exptl_absorpt_correction_T_min  0.9729
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheets
_exptl_crystal_F_000             1524
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform/Ethanol'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         12129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1881
_refine_ls_R_factor_gt           0.1055
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1382P)^2^+3.3746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2532
_refine_ls_wR_factor_ref         0.3190
_reflns_number_gt                6144
_reflns_number_total             12129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc00476d2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7116653