Substituent effects on the electronic structure of the flat Blatter radical: correlation analysis of experimental and computational data
Bartos, Paulina; Hande, Aniket A.; Pietrzak, Anna; Chrostowska, Anna; Kaszyński, Piotr; New Journal of Chemistry 45 (2021) 22876–22887; doi:10.1039/D1NJ05137G

data_7061079
_publ_section_title
;
 Substituent effects on the electronic structure of the flat Blatter
 radical: correlation analysis of experimental and computational data
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22876
_journal_page_last               22887
_journal_paper_doi               10.1039/D1NJ05137G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C19 H11 I N3 O'
_chemical_formula_sum            'C19 H11 I N3 O'
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_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     other
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-03 deposited with the CCDC.	2021-11-19 downloaded from the CCDC.
;
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0161
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
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_diffrn_reflns_theta_min         3.718
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_min  0.739
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_description       needle
_exptl_crystal_F_000             1656
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+3.2602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0642
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3014
_reflns_number_total             3242
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj05137g2.cif
_cod_data_source_block           1k_I
_cod_depositor_comments
'Adding full bibliography for 7061077--7061079.cif.'
_cod_database_code               7061079
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.808
_oxdiff_exptl_absorpt_empirical_full_max 1.721
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              29793