Unsymmetrical nonplanar 'push-pull' β-octasubstituted porphyrins: facile synthesis, structural, photophysical and electrochemical redox properties.
Rathi, Pinki; Butcher, Ray; Sankar, Muniappan; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15002–15011; doi:10.1039/c9dt02792k

data_7701010
_publ_section_title
;
 Unsymmetrical nonplanar 'push-pull' \b-octasubstituted porphyrins: facile
 synthesis, structural, photophysical and electrochemical redox
 properties.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15002
_journal_page_last               15011
_journal_paper_doi               10.1039/c9dt02792k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C56 H32 Br5 N5 O2, 2(C H4 O)'
_chemical_formula_sum            'C58 H40 Br5 N5 O4'
_chemical_formula_weight         1270.50
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-06-09 deposited with the CCDC.    2019-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   14.7309(5)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.66
_cell_volume                     5374.4(3)
_computing_cell_refinement       'Bruker SAINT (Apex 2)'
_computing_data_collection       'Bruker APEX2 (Apex 2)'
_computing_data_reduction        'Bruker SAINT (Apex 2)'
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_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            72230
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.252
_diffrn_reflns_theta_min         2.920
_exptl_absorpt_coefficient_mu    3.790
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5248
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            'dark blue'
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_exptl_crystal_description       prism
_exptl_crystal_F_000             2520
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane and methanol'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9721
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0741P)^2^+11.2056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5975
_reflns_number_total             9721
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments          'Adding full bibliography for 7701010.cif.'
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