Dihydroindeno[2,1-c]fluorene-Based Imide Dyes: Synthesis, Structures, Photophysical and Electrochemical Properties.
Li, Yang-Yang; Lu, Hai-Yan; Li, Meng; Li, Xiao-Jun; Chen, Chuan-Feng; The Journal of organic chemistry 79 (2014) 2139–2147; doi:10.1021/jo4028616

data_4029160
_publ_section_title
;
 Dihydroindeno[2,1-c]fluorene-Based Imide Dyes: Synthesis, Structures,
 Photophysical and Electrochemical Properties.
;
_journal_issue                   5
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2139
_journal_page_last               2147
_journal_paper_doi               10.1021/jo4028616
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C37 H31 N O4 S2'
_chemical_formula_sum            'C37 H31 N O4 S2'
_chemical_formula_weight         617.75
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.886(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.041(5)
_cell_length_b                   9.345(3)
_cell_length_c                   19.211(6)
_cell_measurement_reflns_used    6709
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.27
_cell_volume                     3004.3(16)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 ver 1.1'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'Olex2 ver 1.1'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18100
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         5260
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+4.6185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1741
_reflns_number_gt                4327
_reflns_number_total             5260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo4028616_si_002.cif
_cod_data_source_block           sa2888
_cod_original_cell_volume        3004.2(15)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4029160