Intense Absorption of Azulene Realized by Molecular Orbital Inversion
Tsuchiya, Takahiro; Hamano, Tomohiro; Inoue, Masahiro; Nakamura, Tomoya; Wakamiya, Atsushi; Mazaki, Yasuhiro; Chemical Communications  (2023) –; doi:10.1039/D3CC02311G

data_7131935
_publ_section_title
;
 Intense Absorption of Azulene Realized by Molecular Orbital Inversion
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC02311G
_journal_year                    2023
_chemical_formula_sum            'C34 H24 Br2 N2'
_chemical_formula_weight         620.37
_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-2018/1
_audit_update_record
;
2023-07-12 deposited with the CCDC.	2023-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.493(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1091(3)
_cell_length_b                   9.5266(2)
_cell_length_c                   17.0439(3)
_cell_measurement_reflns_used    8062
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.5660
_cell_measurement_theta_min      5.1990
_cell_volume                     2760.19(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Rigaku_Synergy-S
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15053
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.998
_diffrn_reflns_theta_min         2.599
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.915
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.63165
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       plate
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.017
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+1.7695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0843
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4434
_reflns_number_total             5018
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc02311g2.cif
_cod_data_source_block           13br2_26(ph2n)2az
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7131935
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.481
_shelx_estimated_absorpt_t_max   0.936
_shelx_res_checksum              29954
_shelx_hkl_checksum              11856