5- and 10-oxocorroles from β-octaalkylcorroles.
Di Zazzo, Lorena; Nardis, Sara; Caroleo, Fabrizio; Pizzoli, Francesco; Fronczek, Frank R.; Smith, Kevin M.; Berna, Beatrice Berionni; Paolesse, Roberto; Chemical communications (Cambridge, England) 60 (2023) 102–105; doi:10.1039/d3cc05204d

data_7132378
_publ_section_title
;
 5- and 10-oxocorroles from &#x3b2;-octaalkylcorroles.
;
_journal_issue                   1
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              102
_journal_page_last               105
_journal_paper_doi               10.1039/d3cc05204d
_journal_volume                  60
_journal_year                    2023
_chemical_formula_moiety         'C37 H44 N4 O6 Zn'
_chemical_formula_sum            'C37 H44 N4 O6 Zn'
_chemical_formula_weight         706.13
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-10-19 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                91.070(8)
_cell_angle_beta                 101.638(7)
_cell_angle_gamma                105.968(7)
_cell_formula_units_Z            2
_cell_length_a                   10.2436(10)
_cell_length_b                   11.0056(10)
_cell_length_c                   15.7208(16)
_cell_measurement_reflns_used    2129
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      67.78
_cell_measurement_theta_min      2.88
_cell_volume                     1663.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.1010
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11312
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.274
_diffrn_reflns_theta_min         2.879
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         5877
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0664P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4345
_reflns_number_total             5877
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc05204d2.cif
_cod_data_source_block           Compound5
_cod_depositor_comments
'Adding full bibliography for 7132377--7132378.cif.'
_cod_database_code               7132378
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              94701
_shelx_hkl_checksum              20474