β-Methoxyphenyl substituted porphyrins: synthesis, characterization and comprehensive spectral, structural, electrochemical and theoretical analysis
Arif, Waseem; Kumar, Vipin; Chetti, Prabhakar; Kumar, Ravi; New Journal of Chemistry 48 (2024) 18848–18864; doi:10.1039/D4NJ03904A

data_7063505
_publ_section_title
;
 \b-Methoxyphenyl substituted porphyrins: synthesis, characterization and
 comprehensive spectral, structural, electrochemical and theoretical
 analysis
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18848
_journal_page_last               18864
_journal_paper_doi               10.1039/D4NJ03904A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C58 H42 N4 O2 [+ solvent]'
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_space_group_name_Hall           '-C 2yc'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-14 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
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_cell_measurement_temperature    296(2)
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_cell_volume                     9325.7(7)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
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_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997) '
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'Bruker D8 VENTURE diffractometer with PHOTON II detector'
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_diffrn_radiation_source         'micro-focus sealed tube'
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_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_description       needle
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.00069(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     585
_refine_ls_number_reflns         8097
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.0721
_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^)+(0.1430P)^2^+5.7310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4113
_reflns_number_total             8097
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03904a2.cif
_cod_data_source_block           RW8P
_cod_depositor_comments
'Adding full bibliography for 7063503--7063505.cif.'
_cod_original_cell_volume        9325.6(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7063505
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.751
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              36013
_shelx_hkl_checksum              58087
_shelx_fab_checksum              84563