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_7063503
_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         'C65 H49 N5 O4 Zn'
_chemical_formula_sum            'C65 H49 N5 O4 Zn'
_chemical_formula_weight         1029.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2j7lyb
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-02-05 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.3030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9765(3)
_cell_length_b                   41.7796(16)
_cell_length_c                   13.3216(5)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.59
_cell_volume                     5301.3(3)
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, v2021.4-0)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997) '
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            101253
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.894
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.7544
_exptl_absorpt_correction_T_min  0.6509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker 2016)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       plate
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.330
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         9304
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+12.7568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7547
_reflns_number_total             9304
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03904a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7063503--7063505.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063503
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.764
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              78961
_shelx_hkl_checksum              8714