Crystal structure of 1,1'-{(1<i>E</i>,1'<i>E</i>)-[4,4'-(9<i>H</i>-fluorene-9,9-diyl)bis(4,1-phenylene)]bis(azanylylidene)bis(methanylylidene)}bis(naphthalen-2-ol) dichlorobenzene monosolvate
Wodajo, Ayalew; Tskhovrebov, Alexander G.; Le, Tuan Anh; Kubasov, Alexey S.; Grishina, Maria M.; Krutius, Oleg N.; Khrustalev, Victor N.; Acta Crystallographica Section E 76 (2020) 1579–1581; doi:10.1107/S2056989020012104

data_2243579
_publ_section_title
;
 Crystal structure of
 1,1'-{(1<i>E</i>,1'<i>E</i>)-[4,4'-(9<i>H</i>-fluorene-9,9-diyl)bis(4,1-phenylene)]bis(azanylylidene)bis(methanylylidene)}bis(naphthalen-2-ol)
 dichlorobenzene monosolvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1579
_journal_page_last               1581
_journal_paper_doi               10.1107/S2056989020012104
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C47 H32 N2 O2, C6 H4 Cl2'
_chemical_formula_moiety         'C47 H32 N2 O2, C6 H4 Cl2'
_chemical_formula_sum            'C53 H36 Cl2 N2 O2'
_chemical_formula_weight         803.74
_chemical_name_systematic
;1,1'-{(1<i>E</i>,1'<i>E</i>)-[4,4'-(9<i>H</i>-Fluorene-9,9-diyl)bis(4,1-phenylene)]bis(azanylylidene)bis(methanylylidene)}bis(naphthalen-2-ol)
dichlorobenzene monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 100.251(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3070(6)
_cell_length_b                   9.1782(4)
_cell_length_c                   32.2298(16)
_cell_measurement_reflns_used    6276
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.576
_cell_measurement_theta_min      2.564
_cell_volume                     3873.5(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            18958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.832
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       plate
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         7377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0606P)^2^+3.6798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                5542
_reflns_number_total             7377
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5554sup1.cif
_cod_data_source_block           I
_cod_database_code               2243579
_cod_database_fobs_code          2243579
_shelx_estimated_absorpt_t_min   0.846
_shelx_estimated_absorpt_t_max   0.979
_shelx_hkl_checksum              25053
_shelx_res_checksum              10513