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_7112191
_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         'C41 H30 Cl2 N2 O2'
_chemical_formula_sum            'C41 H30 Cl2 N2 O2'
_chemical_formula_weight         653.61
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.925(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   33.637(17)
_cell_length_b                   11.993(6)
_cell_length_c                   15.904(8)
_cell_measurement_reflns_used    7725
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      3.01
_cell_volume                     6355(6)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0670
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28173
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2720.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.470
_refine_diff_density_min         -0.712
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     458
_refine_ls_number_reflns         6973
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                3047
_reflns_number_total             6973
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3cc49573f.txt
_cod_data_source_block           '_060121tt'
_cod_database_code               7112191