Benz[c]indeno[2,1-a]fluorene: a 2,3-naphthoquinodimethane incorporated into an indenofluorene frame
Miyoshi, Hirokazu; Nobusue, Shunpei; Shimizu, Akihiro; Hisaki, Ichiro; Miyata, Mikiji; Tobe, Yoshito; Chemical Science 5 (2014) 163–; doi:10.1039/c3sc52622d

data_1513730
_publ_section_title
;
 Benz[c]indeno[2,1-a]fluorene: a 2,3-naphthoquinodimethane incorporated
 into an indenofluorene frame
;
_journal_issue                   1
_journal_name_full               'Chemical Science'
_journal_page_first              163
_journal_paper_doi               10.1039/c3sc52622d
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C84 H68, C6 H5 Cl'
_chemical_formula_sum            'C90 H73 Cl'
_chemical_formula_weight         1190.02
_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                82.0704(8)
_cell_angle_beta                 78.1032(5)
_cell_angle_gamma                82.3308(7)
_cell_formula_units_Z            2
_cell_length_a                   8.50440(10)
_cell_length_b                   19.2480(2)
_cell_length_c                   20.4545(3)
_cell_measurement_reflns_used    27765
_cell_measurement_temperature    296
_cell_volume                     3225.90(7)
_computing_cell_refinement       HKL2000
_computing_data_collection       Unknown
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2011)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.858
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'CCD (Q315 ADSC)'
_diffrn_measurement_method       \w
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27765
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1260.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.39
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     832
_refine_ls_number_reflns         8921
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1014P)^2^+2.0867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1817
_reflns_number_gt                8380
_reflns_number_total             8921
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3sc52622d.txt
_cod_data_source_block           4plus2_Dimer
_cod_database_code               1513730