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_7720319
_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_formula_moiety         'C37 H45 Au Co N2, 2(F3 P0.5)'
_chemical_formula_sum            'C37 H45 Au Co F6 N2 P'
_chemical_formula_weight         918.647
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_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.
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_cell_angle_alpha                90
_cell_angle_beta                 112.457(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3280(7)
_cell_length_b                   13.7476(5)
_cell_length_c                   19.3100(8)
_cell_measurement_reflns_used    9759
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      27.483
_cell_measurement_theta_min      2.721
_cell_volume                     3760.5(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker Apex 4 v2021.4-0'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON III C14'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            85181
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9988
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    4.452
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0925 before and 0.0571 after correction.
The Ratio of minimum to maximum transmission is 0.7103.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       plate
_exptl_crystal_F_000             1821.557
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.9112
_refine_diff_density_min         -0.8604
_refine_diff_density_rms         0.1104
_refine_ls_d_res_high            0.7688
_refine_ls_d_res_low             9.8655
_refine_ls_goodness_of_fit_ref   1.0235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    85
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8653
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.0197
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0165P)^2^+5.9191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0557
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                7178
_reflns_number_total             8653
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02549d2.cif
_cod_data_source_block           bi321
_cod_database_code               7720319
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C2a, C2, C3a, C3, C4a, C4, C5a, C5, C1a, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C4a)=Sof(H4a)=Sof(C5a)=Sof(H5a)=Sof(C1a)=Sof(H1a)=Sof(C2a)=Sof(H2a)=
 Sof(C3a)=Sof(H3a)=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)
4.a Ternary CH refined with riding coordinates:
 C20(H20), C23(H23), C32(H32), C35(H35)
4.b 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),
 C12(H12), C13(H13), C16(H16), C17(H17), C18(H18), C28(H28), C29(H29), C30(H30),
  C4a(H4a), C5a(H5a), C1a(H1a), C2a(H2a), C3a(H3a)
4.c Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C22(H22a,H22b,H22c), C24(H24a,H24b,H24c), C25(H25a,H25b,
 H25c), C33(H33a,H33b,H33c), C34(H34a,H34b,H34c), C36(H36a,H36b,H36c), C37(H37a,
 H37b,H37c)
;
_olex2_submission_special_instructions 'No special instructions were received'