13,13'-Bi(dibenzo[<i>a</i>,<i>i</i>]fluorenylidene)
Schollmeyer, Dieter; Detert, Heiner; IUCrData 7 (2022) x220169–; doi:10.1107/S2414314622001699

data_1566375
_publ_section_title
;
 13,13'-Bi(dibenzo[<i>a</i>,<i>i</i>]fluorenylidene)
;
_journal_coeditor_code           BT4120
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x220169
_journal_paper_doi               10.1107/S2414314622001699
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'C42 H24'
_chemical_formula_moiety         'C42 H24'
_chemical_formula_sum            'C42 H24'
_chemical_formula_weight         528.61
_chemical_name_systematic
;
13,13'-Bi(dibenzo[<i>b</i>,<i>i</i>]fluorenylidene)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.863(5)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   36.6150(18)
_cell_length_b                   8.0709(3)
_cell_length_c                   36.282(3)
_cell_measurement_reflns_used    16781
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.23
_cell_volume                     10720.7(11)
_computing_cell_refinement
;
X-Area <i>Recipe</i> (Stoe & Cie, 2019)
;
_computing_data_collection
;
X-Area <i>WinXpose</i> (Stoe & Cie, 2019)
;
_computing_data_reduction
;
X-Area <i>Integrate</i> (Stoe & Cie, 2019)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            41460
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.028
_diffrn_reflns_theta_min         2.225
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       block
_exptl_crystal_F_000             4416
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         41460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0953P)^2^+14.3038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.2281
_reflns_number_gt                22495
_reflns_number_total             41460
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4120sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        10720.8(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1566375
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              1531
_shelx_res_checksum              93898
_cod_database_fobs_code 1566375