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_7061534
_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            'C27 H18 Cd N4 O7'
_chemical_formula_weight         622.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-10 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                72.454(3)
_cell_angle_beta                 71.768(3)
_cell_angle_gamma                86.420(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5338(3)
_cell_length_b                   11.7951(4)
_cell_length_c                   12.6718(4)
_cell_measurement_reflns_used    3697
_cell_measurement_temperature    170.00(12)
_cell_measurement_theta_max      62.498
_cell_measurement_theta_min      3.847
_cell_volume                     1154.39(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.00(12)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11366
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        62.498
_diffrn_reflns_theta_max         62.498
_diffrn_reflns_theta_min         3.847
_exptl_absorpt_coefficient_mu    8.101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74470
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         3697
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+0.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3474
_reflns_number_total             3697
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01861f2.cif
_cod_data_source_block           A_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7061532--7061536.cif.'
_cod_database_code               7061534
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              25650