Nonaromatic naphthocorroles.
Kielesiński, Łukasz; Summa, Francesco F.; Conradie, Jeanet; Honig, Hilah C.; Friedman, Ariel; Monaco, Gugliemo; Elbaz, Lior; Ghosh, Abhik; Gryko, Daniel T.; Chemical communications (Cambridge, England) 59 (2023) 5439–5442; doi:10.1039/d3cc01083j

data_7131556
_publ_section_title
;
 Nonaromatic naphthocorroles.
;
_journal_issue                   36
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5439
_journal_page_last               5442
_journal_paper_doi               10.1039/d3cc01083j
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C38 H13.139 F10 N4'
_chemical_formula_sum            'C38 H14 F10 N4'
_chemical_formula_weight         716.53
_chemical_name_systematic        LKI0838a_10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-08 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.588(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5781(3)
_cell_length_b                   25.7071(9)
_cell_length_c                   14.9710(5)
_cell_measurement_reflns_used    5616
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      69.3590
_cell_measurement_theta_min      3.0570
_cell_volume                     2822.49(18)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17379
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.185
_diffrn_reflns_theta_min         3.050
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CHCl3/hexane'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         5135
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0034P)^2^+8.7526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4647
_reflns_number_total             5135
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc01083j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7131556.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (z,y,-x)'
_cod_database_code               7131556
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.496
_oxdiff_exptl_absorpt_empirical_full_max 2.184
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              50764
_shelx_hkl_checksum              6910