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_7243790
_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_moiety         'C38 H20 Au F3 N4 O'
_chemical_formula_sum            'C38 H20 Au F3 N4 O'
_chemical_formula_weight         802.55
_chemical_name_systematic
'Gold 3-formyl-5,10,15-tris(p-fluorophenyl)corrole'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-24 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.467(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.9037(12)
_cell_length_b                   19.7169(12)
_cell_length_c                   15.8376(10)
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.44
_cell_measurement_theta_min      2.49
_cell_volume                     6525.4(7)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2016)'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            84580
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         31.600
_diffrn_reflns_theta_min         2.913
_diffrn_source                   'Advanced Light Source, beamline 12.2.1'
_exptl_absorpt_coefficient_mu    4.852
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS, Madison WI'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3120
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.925
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         10078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0364P)^2^+49.3848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8633
_reflns_number_total             10078
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra05525a2.cif
_cod_data_source_block           Au_MF
_cod_database_code               7243790
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.953
_shelx_estimated_absorpt_t_min   0.643
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C18(H18), C21(H21),
 C22(H22), C24(H24), C25(H25), C27(H27), C28(H28), C30(H30), C31(H31), C33(H33),
  C34(H34), C36(H36), C37(H37), C38(H38)
;
_shelx_res_checksum              19723
_shelx_fab_checksum              51752
_olex2_submission_special_instructions 'No special instructions were received'