Redox-induced dimerisations of a phosphacyclic biradicaloid.
Zuber, David; Storcheva, Oksana; Lüdtke, Karsten Paul; Brunk, Leonidas; Coburger, Peter; Chemical communications (Cambridge, England) 61 (2025) 2798–2801; doi:10.1039/d4cc05656f

data_7134102
_publ_section_title
;
 Redox-induced dimerisations of a phosphacyclic biradicaloid.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2798
_journal_page_last               2801
_journal_paper_doi               10.1039/d4cc05656f
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C56 H38 Co2 O6 P6'
_chemical_formula_weight         1110.54
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-12-03 deposited with the CCDC.	2024-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                102.29(3)
_cell_angle_beta                 101.18(3)
_cell_angle_gamma                108.62(3)
_cell_formula_units_Z            1
_cell_length_a                   10.880(2)
_cell_length_b                   11.111(2)
_cell_length_c                   11.830(2)
_cell_measurement_reflns_used    10190
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      1.75
_cell_volume                     1270.1(6)
_computing_cell_refinement
; 
   STOE & CIE GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
;
_computing_data_collection
; 
   STOE & CIE GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
;
_computing_data_reduction
; 
   STOE & CIE GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
;
_computing_publication_material
; 
   STOE & CIE GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11390
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.340
_diffrn_source                   'Genix 3D HF Mo'
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
   STOE & CIE GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.725
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_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0620P)^2^+1.1075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1311
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3173
_reflns_number_total             4602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05656f2.cif
_cod_data_source_block           Co2CO6PPIPh2-refined-cell_a
_cod_depositor_comments
'Adding full bibliography for 7134102--7134104.cif.'
_cod_original_cell_volume        1270.1(5)
_cod_database_code               7134102
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              14288
_shelx_hkl_checksum              5507