Cobalt-based metallo-mesoionic carbene gold complexes with antiproliferative effects.
Menia, D.; Neururer, F. R.; Wurst, K.; Lippmann, P.; Esarev, I. V.; Seidl, M.; Ott, I.; Podewitz, M.; Hohloch, S.; Bildstein, B.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 3259–3265; doi:10.1039/d5dt02549d

data_7720318
_publ_section_title
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 Cobalt-based metallo-mesoionic carbene gold complexes with
 antiproliferative effects.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3259
_journal_page_last               3265
_journal_paper_doi               10.1039/d5dt02549d
_journal_volume                  55
_journal_year                    2026
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H24 Au Co P, F6 P'
_chemical_formula_sum            'C28 H24 Au Co F6 P2'
_chemical_formula_weight         792.340
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_audit_creation_date             2025-11-23
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7317)
;
_audit_update_record
;
2025-11-26 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0209(4)
_cell_length_b                   12.9996(5)
_cell_length_c                   19.0417(7)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.6
_cell_volume                     2728.05(18)
_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_collection       'Bruker Apex III'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXTL-XT-2014/4 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9967
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.9989
_diffrn_reflns_Laue_measured_fraction_max 0.9967
_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       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62771
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9969
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    6.174
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS-2014/5)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_description       prism
_exptl_crystal_F_000             1525.801
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.7091
_refine_diff_density_min         -0.7400
_refine_diff_density_rms         0.0921
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.020(2)
_refine_ls_d_res_high            0.8084
_refine_ls_d_res_low             8.4064
_refine_ls_extinction_coef       0.00076(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0536
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    59
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5394
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.0310
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+2.6596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0483
_reflns_Friedel_coverage         0.997
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              23
_reflns_limit_l_min              -23
_reflns_number_gt                5180
_reflns_number_total             5394
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02549d2.cif
_cod_data_source_block           bi244
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               7720318
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C2a \\sim C2 \\sim C3a \\sim C3 \\sim C4a \\sim C4 \\sim C5a \\sim C5 \\sim C1
\\sim C1a: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 1.7A
3. Rigid body (RIGU) restrains
 C4, C4a, C5a, C5, C1a, C1, C2a, C2, C3a, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C1a)=Sof(H1a)=Sof(C5a)=Sof(H5a)=Sof(C4a)=Sof(H4a)=Sof(C3a)=Sof(H3a)=
 Sof(C2a)=Sof(H2a)=1-FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(H5)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C108(H108),
 C109(H109), C110(H110), C111(H111), C112(H112), C114(H114), C115(H115),
 C116(H116), C117(H117), C118(H118), C1a(H1a), C5a(H5a), C4a(H4a), C3a(H3a),
 C2a(H2a)
;
_olex2_submission_special_instructions 'No special instructions were received'