Meso-Fused Carbatriphyrins(2.1.1) and Its Organo Phosphorus(V) Complex.
Kumar, Ankit; Thorat, Kishor G.; Sinha, Avisikta; Butcher, Ray J.; Ravikanth, Mangalampalli; The Journal of organic chemistry 84 (2019) 9067–9074; doi:10.1021/acs.joc.9b01015

data_4034203
_publ_section_title
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 Meso-Fused Carbatriphyrins(2.1.1) and Its Organo Phosphorus(V) Complex.
;
_journal_issue                   14
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9067
_journal_page_last               9074
_journal_paper_doi               10.1021/acs.joc.9b01015
_journal_volume                  84
_journal_year                    2019
_chemical_formula_sum            'C40 H21 Cl F5 N2 O S'
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_cell_measurement_theta_max      29.8310
_cell_measurement_theta_min      2.0040
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_diffrn_measured_fraction_theta_max 0.996
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'dtrek-CrysAlisPro-abstract goniometer imported'
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_exptl_absorpt_correction_T_min  0.55086
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.372
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_refine_ls_number_reflns         12650
_refine_ls_number_restraints     604
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1389
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_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^)+(0.1546P)^2^+4.7431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             12650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b01015_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;

2025-10-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C79 H42 Cl2 F12 N4 O2 S2'
_cod_original_formula_weight         1442.18
_cod_original_formula_units_Z            2
_cod_database_code               4034203
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              85083
_shelx_hkl_checksum              7893
_shelx_fab_checksum              29969