#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:32:40 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298036 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134102.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7134102
loop_
_publ_author_name
'Zuber, David'
'Storcheva, Oksana'
'Lüdtke, Karsten Paul'
'Brunk, Leonidas'
'Coburger, Peter'
_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, ω 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
_refine_diff_density_min         -0.319
_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/[σ²(Fo²)+(0.0620P)²+1.1075P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P3 P 0.78609(11) 0.77513(10) 0.74217(10) 0.0285(3) Uani 1 1 d . . . . .
Co01 Co 0.44583(6) 0.38941(6) 0.68844(5) 0.03335(19) Uani 1 1 d . . . . .
C2 C 0.7461(5) 0.4862(4) 0.4548(4) 0.0337(10) Uani 1 1 d . . . . .
P1 P 0.75334(12) 0.65743(11) 0.47968(10) 0.0341(3) Uani 1 1 d . . . . .
P2 P 0.56691(12) 0.49654(10) 0.58353(10) 0.0285(3) Uani 1 1 d . . . . .
C1 C 0.6881(4) 0.6586(4) 0.6094(4) 0.0311(10) Uani 1 1 d . . . . .
C14 C 0.6913(4) 0.7872(4) 0.8514(4) 0.0317(10) Uani 1 1 d . . . . .
C20 C 0.8515(5) 0.9371(4) 0.7175(4) 0.0337(10) Uani 1 1 d . . . . .
O005 O 0.2980(4) 0.4867(4) 0.8444(3) 0.0625(11) Uani 1 1 d . . . . .
O006 O 0.6868(4) 0.4442(5) 0.8810(4) 0.0700(12) Uani 1 1 d . . . . .
C7 C 0.6569(4) 0.4073(4) 0.5067(4) 0.0318(10) Uani 1 1 d . . . . .
C8 C 0.9346(5) 0.7502(4) 0.8186(4) 0.0331(10) Uani 1 1 d . . . . .
C15 C 0.7436(5) 0.7948(4) 0.9724(4) 0.0364(10) Uani 1 1 d . . . . .
H15 H 0.828422 0.787281 0.997955 0.044 Uiso 1 1 calc R U . . .
O00A O 0.3559(5) 0.1004(4) 0.6139(5) 0.0869(15) Uani 1 1 d . . . . .
C9 C 0.9311(5) 0.6213(5) 0.7998(4) 0.0384(11) Uani 1 1 d . . . . .
H9 H 0.855287 0.549568 0.743201 0.046 Uiso 1 1 calc R U . . .
C13 C 1.0479(5) 0.8540(5) 0.8994(4) 0.0394(11) Uani 1 1 d . . . . .
H13 H 1.051304 0.942633 0.913554 0.047 Uiso 1 1 calc R U . . .
C19 C 0.5628(5) 0.7917(5) 0.8151(4) 0.0405(11) Uani 1 1 d . . . . .
H19 H 0.523748 0.780953 0.732653 0.049 Uiso 1 1 calc R U . . .
C3 C 0.8237(5) 0.4348(5) 0.3932(4) 0.0431(12) Uani 1 1 d . . . . .
H3 H 0.883746 0.488602 0.359079 0.052 Uiso 1 1 calc R U . . .
C18 C 0.4912(5) 0.8118(5) 0.8993(5) 0.0500(13) Uani 1 1 d . . . . .
H18 H 0.405403 0.817712 0.874910 0.060 Uiso 1 1 calc R U . . .
C00K C 0.5939(5) 0.4216(5) 0.8034(5) 0.0469(13) Uani 1 1 d . . . . .
C00L C 0.3582(5) 0.4542(5) 0.7824(4) 0.0414(11) Uani 1 1 d . . . . .
C6 C 0.6454(5) 0.2759(4) 0.4933(4) 0.0423(12) Uani 1 1 d . . . . .
H6 H 0.584806 0.221275 0.526446 0.051 Uiso 1 1 calc R U . . .
C16 C 0.6701(5) 0.8135(5) 1.0548(4) 0.0469(13) Uani 1 1 d . . . . .
H16 H 0.705696 0.819635 1.136660 0.056 Uiso 1 1 calc R U . . .
C10 C 1.0364(5) 0.5961(5) 0.8622(5) 0.0477(13) Uani 1 1 d . . . . .
H10 H 1.032082 0.507401 0.850733 0.057 Uiso 1 1 calc R U . . .
C12 C 1.1555(5) 0.8298(5) 0.9593(4) 0.0478(13) Uani 1 1 d . . . . .
H12 H 1.233863 0.901811 1.012259 0.057 Uiso 1 1 calc R U . . .
C21 C 0.7839(6) 1.0232(5) 0.7304(5) 0.0482(13) Uani 1 1 d . . . . .
H21 H 0.703821 0.999234 0.755337 0.058 Uiso 1 1 calc R U . . .
C25 C 0.9680(5) 0.9725(5) 0.6782(4) 0.0446(12) Uani 1 1 d . . . . .
H25 H 1.015652 0.914448 0.668571 0.054 Uiso 1 1 calc R U . . .
C17 C 0.5471(6) 0.8230(5) 1.0182(5) 0.0500(13) Uani 1 1 d . . . . .
H17 H 0.499276 0.837462 1.075620 0.060 Uiso 1 1 calc R U . . .
C4 C 0.8126(6) 0.3045(5) 0.3818(5) 0.0513(13) Uani 1 1 d . . . . .
H4 H 0.866063 0.269432 0.340476 0.062 Uiso 1 1 calc R U . . .
C24 C 1.0131(5) 1.0934(5) 0.6534(5) 0.0526(14) Uani 1 1 d . . . . .
H24 H 1.091135 1.117135 0.625423 0.063 Uiso 1 1 calc R U . . .
C5 C 0.7237(6) 0.2250(5) 0.4307(5) 0.0530(14) Uani 1 1 d . . . . .
H5 H 0.715994 0.135672 0.421570 0.064 Uiso 1 1 calc R U . . .
C23 C 0.9466(6) 1.1780(5) 0.6688(5) 0.0608(16) Uani 1 1 d . . . . .
H23 H 0.979890 1.260851 0.652777 0.073 Uiso 1 1 calc R U . . .
C00Y C 0.3944(6) 0.2148(5) 0.6422(5) 0.0524(14) Uani 1 1 d . . . . .
C11 C 1.1492(6) 0.7019(6) 0.9423(5) 0.0522(13) Uani 1 1 d . . . . .
H11 H 1.222220 0.685274 0.985417 0.063 Uiso 1 1 calc R U . . .
C22 C 0.8327(7) 1.1456(6) 0.7070(5) 0.0658(17) Uani 1 1 d . . . . .
H22 H 0.787112 1.205473 0.717582 0.079 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P3 C14 111.5(2) . . ?
C1 P3 C20 109.8(2) . . ?
C14 P3 C20 108.2(2) . . ?
C1 P3 C8 116.3(2) . . ?
C14 P3 C8 105.3(2) . . ?
C20 P3 C8 105.3(2) . . ?
C00Y Co01 C00K 96.6(2) . . ?
C00Y Co01 C00L 115.9(2) . . ?
C00K Co01 C00L 97.6(2) . . ?
C00Y Co01 P2 115.78(18) . . ?
C00K Co01 P2 91.63(15) . . ?
C00L Co01 P2 125.89(15) . . ?
C00Y Co01 P1 82.76(19) . 2_666 ?
C00K Co01 P1 176.86(17) . 2_666 ?
C00L Co01 P1 85.45(17) . 2_666 ?
P2 Co01 P1 85.93(5) . 2_666 ?
C3 C2 C7 120.7(4) . . ?
C3 C2 P1 124.2(4) . . ?
C7 C2 P1 115.1(3) . . ?
C1 P1 C2 94.2(2) . . ?
C1 P1 Co01 104.03(15) . 2_666 ?
C2 P1 Co01 97.29(15) . 2_666 ?
C1 P2 C7 95.8(2) . . ?
C1 P2 Co01 136.61(15) . . ?
C7 P2 Co01 114.97(14) . . ?
C1 P2 P2 93.41(15) . 2_666 ?
C7 P2 P2 96.62(15) . 2_666 ?
Co01 P2 P2 111.36(8) . 2_666 ?
P3 C1 P2 129.2(2) . . ?
P3 C1 P1 117.7(2) . . ?
P2 C1 P1 107.7(2) . . ?
C19 C14 C15 118.8(4) . . ?
C19 C14 P3 119.1(3) . . ?
C15 C14 P3 122.1(4) . . ?
C21 C20 C25 119.1(4) . . ?
C21 C20 P3 121.1(4) . . ?
C25 C20 P3 119.7(4) . . ?
C6 C7 C2 119.2(4) . . ?
C6 C7 P2 128.1(4) . . ?
C2 C7 P2 112.7(3) . . ?
C9 C8 C13 118.7(4) . . ?
C9 C8 P3 118.5(3) . . ?
C13 C8 P3 122.7(3) . . ?
C16 C15 C14 119.7(5) . . ?
C10 C9 C8 120.8(5) . . ?
C12 C13 C8 120.7(4) . . ?
C14 C19 C18 120.5(4) . . ?
C4 C3 C2 119.6(5) . . ?
C17 C18 C19 119.2(5) . . ?
O006 C00K Co01 177.1(5) . . ?
O005 C00L Co01 174.8(4) . . ?
C7 C6 C5 119.6(5) . . ?
C17 C16 C15 120.4(5) . . ?
C9 C10 C11 119.4(5) . . ?
C11 C12 C13 119.9(5) . . ?
C20 C21 C22 120.5(5) . . ?
C24 C25 C20 119.4(5) . . ?
C16 C17 C18 121.2(5) . . ?
C3 C4 C5 120.3(5) . . ?
C23 C24 C25 120.7(5) . . ?
C4 C5 C6 120.5(5) . . ?
C24 C23 C22 121.1(5) . . ?
O00A C00Y Co01 177.0(5) . . ?
C12 C11 C10 120.5(5) . . ?
C23 C22 C21 119.3(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P3 C1 1.698(4) . ?
P3 C14 1.812(5) . ?
P3 C20 1.821(4) . ?
P3 C8 1.825(5) . ?
Co01 C00Y 1.764(5) . ?
Co01 C00K 1.774(5) . ?
Co01 C00L 1.781(5) . ?
Co01 P2 2.2258(14) . ?
Co01 P1 2.4678(17) 2_666 ?
C2 C3 1.393(6) . ?
C2 C7 1.414(6) . ?
C2 P1 1.836(4) . ?
P1 C1 1.811(4) . ?
P2 C1 1.779(4) . ?
P2 C7 1.830(5) . ?
P2 P2 2.248(2) 2_666 ?
C14 C19 1.401(6) . ?
C14 C15 1.408(6) . ?
C20 C21 1.382(7) . ?
C20 C25 1.403(6) . ?
O005 C00L 1.149(6) . ?
O006 C00K 1.144(6) . ?
C7 C6 1.396(6) . ?
C8 C9 1.389(6) . ?
C8 C13 1.389(6) . ?
C15 C16 1.398(6) . ?
O00A C00Y 1.152(6) . ?
C9 C10 1.379(7) . ?
C13 C12 1.381(7) . ?
C19 C18 1.402(7) . ?
C3 C4 1.389(7) . ?
C18 C17 1.382(7) . ?
C6 C5 1.403(7) . ?
C16 C17 1.368(7) . ?
C10 C11 1.393(8) . ?
C12 C11 1.369(7) . ?
C21 C22 1.402(7) . ?
C25 C24 1.391(6) . ?
C4 C5 1.393(8) . ?
C24 C23 1.361(8) . ?
C23 C22 1.369(8) . ?
