Carbonyl mediated fluorescence in aceno[<i>n</i>]helicenones and fluoreno[<i>n</i>]helicenes.
Šámal, Michal; Sturm, Ludmilla; Banasiewicz, Marzena; Deperasinska, Irena; Kozankiewicz, Boleslaw; Morawski, Olaf; Nagata, Yuuya; Dechambenoit, Pierre; Bock, Harald; Rossel, Amandine; Buděšínský, Miloš; Boudier, Anthony; Jančařík, Andrej; Chemical science 15 (2024) 9842–9850; doi:10.1039/d4sc00892h

data_1571758
_publ_section_title
;
 Carbonyl mediated fluorescence in aceno[<i>n</i>]helicenones and
 fluoreno[<i>n</i>]helicenes.
;
_journal_issue                   25
_journal_name_full               'Chemical science'
_journal_page_first              9842
_journal_page_last               9850
_journal_paper_doi               10.1039/d4sc00892h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C41 H22 O'
_chemical_formula_sum            'C41 H22 O'
_chemical_formula_weight         530.58
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-19 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.965(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.0168(4)
_cell_length_b                   42.038(2)
_cell_length_c                   15.3836(7)
_cell_measurement_reflns_used    7431
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.76
_cell_measurement_theta_min      2.35
_cell_volume                     5134.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Intrinsic Phasing (Bruker)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            110110
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.051
_diffrn_reflns_theta_max         25.051
_diffrn_reflns_theta_min         1.651
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2208
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         9071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0524P)^2^+2.7178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5589
_reflns_number_total             9071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00892h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1571758--1571760.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1571758
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              73120