Topologically diverse polycyclic aromatic hydrocarbons from pericyclic reactions with polyaromatic phospholes
Mokrai, Réka; Szűcs, Rózsa; Duffy, Matthew P.; Dorcet, Vincent; Roisnel, Thierry; Benkő, Zoltán; Nyulászi, László; Bouit, Pierre-Antoine; Hissler, Muriel; New Journal of Chemistry 45 (2021) 8118–8124; doi:10.1039/D1NJ01194D

data_1561783
_publ_section_title
;
 Topologically diverse polycyclic aromatic hydrocarbons from pericyclic
 reactions with polyaromatic phospholes
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8118
_journal_page_last               8124
_journal_paper_doi               10.1039/D1NJ01194D
_journal_volume                  45
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C38 H28 O8'
_chemical_formula_sum            'C38 H28 O8'
_chemical_formula_weight         612.60
_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   geom
_audit_creation_method           'SHELXL-2017_1, CRYSCALC (Oct. 2018)'
_audit_update_record
;
2019-02-01 deposited with the CCDC.	2021-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                87.7010(10)
_cell_angle_beta                 78.0410(10)
_cell_angle_gamma                89.1850(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7076(4)
_cell_length_b                   11.8242(4)
_cell_length_c                   12.4785(4)
_cell_measurement_reflns_used    9016
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.35
_cell_measurement_wavelength     0.71073
_cell_volume                     1400.10(9)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'
_computing_structure_refinement  'SHELXL-2017_1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23410
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.935
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0536P)^2^+0.4215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1098
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5072
_reflns_number_total             6376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1nj01194d2.cif
_cod_data_source_block           JOB
_cod_depositor_comments
'Adding full bibliography for 1561780--1561785.cif.'
_cod_database_code               1561783
_shelx_res_checksum              54146