Rational Synthesis of 5,10-Diazaporphyrins via Nucleophilic Substitution Reactions of α,α'-Dibromotripyrrin and Dihydrogenation to Give 5,10-Diazachlorins.
Umetani, Masataka; Kim, Gakhyun; Tanaka, Takayuki; Kim, Dongho; Osuka, Atsuhiro; The Journal of organic chemistry  (2020) –; doi:10.1021/acs.joc.9b03467

data_4037931
_publ_section_title
;
 Rational Synthesis of 5,10-Diazaporphyrins via Nucleophilic Substitution
 Reactions of \a,\a'-Dibromotripyrrin and Dihydrogenation to Give
 5,10-Diazachlorins.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.9b03467
_journal_year                    2020
_chemical_formula_moiety         'C34 H22 N6 O Zn, C4 H8 O'
_chemical_formula_sum            'C38 H30 N6 O2 Zn'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
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_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
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_diffrn_reflns_av_R_equivalents  0.0860
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_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_theta_min         6.551
_exptl_absorpt_coefficient_mu    1.500
_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       Prism
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0867P)^2^+3.1056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3682
_reflns_number_total             5512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b03467_si_002.cif
_cod_data_source_block           170516um
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4037931
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              33402
_shelx_hkl_checksum              50731