Phenylphosphonic acid corroles: corroles that link and bind.
Divoux, Gaëlle; Loze, Margerie; Rousselin, Yoann; Brandès, Stéphane; Gros, Claude P.; Desbois, Nicolas; André, Laurie; Dalton transactions (Cambridge, England : 2003) 54 (2025) 1784–1790; doi:10.1039/d4dt03197k

data_7717723
_publ_section_title
;
 Phenylphosphonic acid corroles: corroles that link and bind.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1784
_journal_page_last               1790
_journal_paper_doi               10.1039/d4dt03197k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C41 H27 F8 N4 O3 P, C H2 Cl2'
_chemical_formula_sum            'C42 H29 Cl2 F8 N4 O3 P'
_chemical_formula_weight         891.56
_chemical_name_systematic
'5,15-(2,3,5,6-tetrafluorophenyl)-10-diethylphenylphosphonate 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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-11
_audit_creation_method
;FinalCif V144 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-10-31 deposited with the CCDC.	2024-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                64.2197(15)
_cell_angle_beta                 73.4957(16)
_cell_angle_gamma                67.1373(16)
_cell_formula_units_Z            2
_cell_length_a                   10.9650(4)
_cell_length_b                   13.7874(5)
_cell_length_c                   15.5996(5)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    130(1)
_cell_measurement_theta_max      66.509
_cell_measurement_theta_min      3.741
_cell_volume                     1937.85(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX5 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130(1)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Ag/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            105851
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.620
_diffrn_reflns_theta_max         66.620
_diffrn_reflns_theta_min         3.177
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.657
_exptl_absorpt_correction_T_max  0.6285
_exptl_absorpt_correction_T_min  0.5118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0786 before and 0.0454 after correction.
The Ratio of minimum to maximum transmission is 0.8143.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       prism
_exptl_crystal_F_000             908
_exptl_crystal_recrystallization_method
'The material was recrystallized from DCM by slow diffusion of cyclohexane.'
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         6852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0679P)^2^+1.8850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6516
_reflns_number_total             6852
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03197k2.cif
_cod_data_source_block           Compound_1b
_cod_depositor_comments          'Adding full bibliography for 7717723.cif.'
_cod_database_code               7717723
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Everything fixed:
 H1, H2, H3
2.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C26(H26A,H26B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C8(H8), C9(H9), C12(H12), C13(H13), C17(H17), C18(H18),
 C21(H21), C22(H22), C24(H24), C25(H25), C33(H33), C39(H39)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C29(H29A,H29B,H29C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.469
_shelx_estimated_absorpt_t_max   0.727
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_shelx_res_checksum              6399