Preparation and structure of acenaphthylene-1,2-diyldi(9-acridine) derivatives with a long C[double bond, length as m-dash]C bond
Takashi Takeda; Yasuto Uchimura; Hidetoshi Kawai; Ryo Katoono; Kenshu Fujiwara; Takanori Suzuki; Chem.Commun. 50 (2014) 3924–; doi:10.1039/C3CC49573F

data_7112187
_publ_section_title
;
 Preparation and structure of acenaphthylene-1,2-diyldi(9-acridine)
 derivatives with a long C[double bond, length as m-dash]C bond
;
_journal_name_full               Chem.Commun.
_journal_page_first              3924
_journal_paper_doi               10.1039/C3CC49573F
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C43 H29 Cl3 F6 N2 O6 S2'
_chemical_formula_sum            'C43 H29 Cl3 F6 N2 O6 S2'
_chemical_formula_weight         954.18
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                67.069(17)
_cell_angle_beta                 66.224(16)
_cell_angle_gamma                81.35(2)
_cell_formula_units_Z            2
_cell_length_a                   13.040(3)
_cell_length_b                   13.546(3)
_cell_length_c                   13.7353(13)
_cell_measurement_reflns_used    4047
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      3.02
_cell_volume                     2044.8(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1197
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16279
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             972.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.610
_refine_diff_density_min         -1.620
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     588
_refine_ls_number_reflns         7199
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                2481
_reflns_number_total             7202
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3cc49573f.txt
_cod_data_source_block           '_051107tt'
_cod_original_cell_volume        2044.7(7)
_cod_database_code               7112187