Unveiling the Impact of Aggregation on Optical Anisotropy of Triazaacephenanthrylene Single Crystals. A Combined Quantum Crystallography and Conceptual Density Functional Theory Approach.
Gryl, Marlena; Ostrowska, Katarzyna; Barquera-Lozada, Jose Enrique; Stadnicka, Katarzyna M.; The journal of physical chemistry. A  (2020) –; doi:10.1021/acs.jpca.9b10651

data_1557748
_publ_section_title
;
 Unveiling the Impact of Aggregation on Optical Anisotropy of
 Triazaacephenanthrylene Single Crystals. A Combined Quantum
 Crystallography and Conceptual Density Functional Theory Approach.
;
_journal_name_full               'The journal of physical chemistry. A'
_journal_paper_doi               10.1021/acs.jpca.9b10651
_journal_year                    2020
_chemical_formula_sum            'C26 H15 N5 O'
_chemical_formula_weight         413.43
_chemical_name_systematic        5,6,10b-triazaacephenanthrylene
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '13-Nov-11 T18:12:25-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                84.254(1)
_cell_angle_beta                 67.426(1)
_cell_angle_gamma                81.238(1)
_cell_formula_units_Z            2
_cell_length_a                   9.2313(1)
_cell_length_b                   9.3742(1)
_cell_length_c                   11.8955(1)
_cell_measurement_reflns_used    69998
_cell_measurement_temperature    90.0(4)
_cell_measurement_theta_max      51.1290
_cell_measurement_theta_min      1.9280
_cell_volume                     938.451(18)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      90.0(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9999
_diffrn_measured_fraction_theta_max 0.9941
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            197393
_diffrn_reflns_theta_full        49.9945
_diffrn_reflns_theta_max         51.2483
_diffrn_reflns_theta_min         1.8553
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.37a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         11928
_refine_ls_R_factor_all          0.071
_refine_ls_R_factor_gt           0.033
_refine_ls_R_Fsqd_factor         0.035
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.026
_reflns_number_gt                11928
_reflns_number_total             17184
_cod_data_source_file            jp9b10651_si_002.cif
_cod_data_source_block           taap
_cod_original_cell_volume        938.451(2)
_cod_database_code               1557748