Selanyl and tellanyl electrophiles as a driving force in the construction of sophisticated polyaromatic hydrocarbons
Arsenyan, Pavel; Petrenko, Alla; Belyakov, Sergey; New Journal of Chemistry 45 (2021) 7247–7255; doi:10.1039/D1NJ00401H

data_7060489
_publ_section_title
;
 Selanyl and tellanyl electrophiles as a driving force in the construction
 of sophisticated polyaromatic hydrocarbons
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7247
_journal_page_last               7255
_journal_paper_doi               10.1039/D1NJ00401H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C34 H22 Se'
_chemical_formula_sum            'C34 H22 Se'
_chemical_formula_weight         509.51
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_audit_update_record
;
2020-06-07 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.351(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2854(3)
_cell_length_b                   18.7578(6)
_cell_length_c                   14.0866(6)
_cell_measurement_reflns_used    4049
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      0.9
_cell_volume                     2387.21(15)
_computing_structure_refinement  'SHELXTL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.85
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30743
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         33.68
_diffrn_reflns_theta_min         1.84
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_T_max  0.92704
_exptl_absorpt_correction_T_min  0.71093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Yellow '
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         8062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+1.3735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1105
_reflns_d_resolution_high        0.6408
_reflns_number_gt                6207
_reflns_number_total             8062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1nj00401h2.cif
_cod_data_source_block           a557
_cod_depositor_comments
'Adding full bibliography for 7060487--7060492.cif.'
_cod_original_cell_volume        2387.20(15)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7060489
_chemical_oxdiff_formula         'C136 H88 Se4 '
_chemical_oxdiff_usercomment     'A-557 from Pavel'
_shelx_title                     ' a557_a.res in P2(1)/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            193.77
_shelx_f_squared_multiplier      1.000