Regioselective formylation of rhenium-oxo and gold corroles: substituent effects on optical spectra and redox potentials
Einrem, Rune F.; Jonsson, Einar Torfi; Teat, Simon J.; Settineri, Nicholas S.; Alemayehu, Abraham B.; Ghosh, Abhik; RSC Advances 11 (2021) 34086–34094; doi:10.1039/D1RA05525A

data_7243791
_publ_section_title
;
 Regioselective formylation of rhenium-oxo and gold corroles: substituent
 effects on optical spectra and redox potentials
;
_journal_issue                   54
_journal_name_full               'RSC Advances'
_journal_page_first              34086
_journal_page_last               34094
_journal_paper_doi               10.1039/D1RA05525A
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C45 H36 N4 O3 Re'
_chemical_formula_weight         866.98
_chemical_name_systematic
'Rhenium-oxo 3,17-diformyl-5,10,15-tris(p-methylphenyl)corrole'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-06-24 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                95.279(2)
_cell_angle_beta                 91.627(2)
_cell_angle_gamma                90.341(2)
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_cell_length_b                   12.6649(6)
_cell_length_c                   29.1467(13)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.5978
_cell_volume                     3520.1(3)
_computing_cell_refinement       'Bruker SAINT v8.38a'
_computing_data_collection       'Bruker APEX 3'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       '\w/\q shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0354
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_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            131064
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
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_diffrn_source                   'Advanced Light Source beamline 12.2.1'
_exptl_absorpt_coefficient_mu    3.707
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_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 Bruker AXS Madison WI USA'
_exptl_crystal_colour            'dark green'
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_exptl_crystal_description       plate
_exptl_crystal_F_000             1732
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
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_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.379
_refine_diff_density_min         -2.218
_refine_diff_density_rms         0.103
_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_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^)+(0.0109P)^2^+8.9113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19296
_reflns_number_total             21566
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra05525a2.cif
_cod_data_source_block           Bi_CHO_DCMHex_a
_cod_database_code               7243791
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.483
_shelx_estimated_absorpt_t_max   0.930
_shelx_res_checksum              69322