Synthesis and Optical Features of Axially and Peripherally Substituted Subporphyrins. A Paradigmatic Example of Charge Transfer versus Exciplex States.
Winterfeld, Kim A.; Lavarda, Giulia; Yoshida, Kota; Bayerlein, Maximilian J.; Kise, Koki; Tanaka, Takayuki; Osuka, Atsuhiro; Guldi, Dirk M.; Torres, Tomás; Bottari, Giovanni; Journal of the American Chemical Society 142 (2020) 7920–7929; doi:10.1021/jacs.0c01646

data_4134700
_publ_section_title
;
 Synthesis and Optical Features of Axially and Peripherally Substituted
 Subporphyrins. A Paradigmatic Example of Charge Transfer versus Exciplex
 States.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7920
_journal_page_last               7929
_journal_paper_doi               10.1021/jacs.0c01646
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C44 H29 B N8 O, C H2 Cl2'
_chemical_formula_sum            'C45 H31 B Cl2 N8 O'
_chemical_formula_weight         781.49
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_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 115.597(8)
_cell_angle_gamma                93.053(3)
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_cell_length_a                   12.657(4)
_cell_length_b                   12.750(4)
_cell_length_c                   13.869(5)
_cell_measurement_reflns_used    1282
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_cell_measurement_theta_max      74.7
_cell_measurement_theta_min      25.2
_cell_volume                     1873.0(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.980
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_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_R_equivalents  0.0625
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_diffrn_reflns_Laue_measured_fraction_full 0.980
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25999
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         75.051
_diffrn_reflns_theta_min         3.736
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.386
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_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_R_factor_gt           0.0597
_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^)+(0.1122P)^2^+0.1560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4960
_reflns_number_total             7325
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c01646_si_002.cif
_cod_data_source_block           1121t2_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4134700--4134702.cif.
;
_cod_database_code               4134700
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              58646
_shelx_hkl_checksum              7475