Tetrabenzo[b,de,gh,j][1,10]phenanthroline: a nitrogen-doped nanographene as a selective metal cation and proton fluorophore
Xu, Xiao; Xia, Ting; Chen, Xu-Lang; Hao, Xiang; Liang, Tongling; Li, Huan-Rong; Gong, Han-Yuan; New Journal of Chemistry 46 (2022) 11835–11839; doi:10.1039/D2NJ01861F

data_7061532
_publ_section_title
;
 Tetrabenzo[b,de,gh,j][1,10]phenanthroline: a nitrogen-doped nanographene
 as a selective metal cation and proton fluorophore
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11835
_journal_page_last               11839
_journal_paper_doi               10.1039/D2NJ01861F
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C28 H20 N2 O'
_chemical_formula_weight         400.46
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-10 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
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_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
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_diffrn_ambient_temperature      99.97(13)
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_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0659
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.826
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_diffrn_reflns_theta_full        62.468
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_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52425
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
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;
 Flack x determined using 620 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.7(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0325P)^2^+0.8500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.478
_reflns_Friedel_fraction_full    0.659
_reflns_Friedel_fraction_max     0.658
_reflns_number_gt                2231
_reflns_number_total             2543
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01861f2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7061532--7061536.cif.'
_cod_original_cell_volume        1927.7(7)
_cod_database_code               7061532
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              67172