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_7720313
_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 unk
_chemical_formula_moiety         'C46 H38 Au2 Co P2, F6 P'
_chemical_formula_sum            'C46 H38 Au2 Co F6 P3'
_chemical_formula_weight         1250.592
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_Int_Tables_number      4
_audit_creation_date             2025-11-25
_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                 100.565(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2471(3)
_cell_length_b                   10.8285(3)
_cell_length_c                   19.6984(6)
_cell_measurement_reflns_used    9599
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      27.122
_cell_measurement_theta_min      2.637
_cell_volume                     2148.69(11)
_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 0.9946
_diffrn_measured_fraction_theta_max 0.9950
_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  0.0379
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.9946
_diffrn_reflns_Laue_measured_fraction_max 0.9950
_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       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48770
_diffrn_reflns_point_group_measured_fraction_full 0.9805
_diffrn_reflns_point_group_measured_fraction_max 0.9830
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    7.387
_exptl_absorpt_correction_T_max  0.5628
_exptl_absorpt_correction_T_min  0.3215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0998 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.5713.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192.560
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.4383
_refine_diff_density_min         -0.5611
_refine_diff_density_rms         0.0661
_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   0.009(3)
_refine_ls_d_res_high            0.7792
_refine_ls_d_res_low             9.6822
_refine_ls_extinction_coef       0.00084(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.8168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    76
_refine_ls_number_parameters     524
_refine_ls_number_reflns         9343
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.8168
_refine_ls_R_factor_all          0.0146
_refine_ls_R_factor_gt           0.0142
_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^)+(0.0000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0328
_refine_ls_wR_factor_ref         0.0330
_reflns_Friedel_coverage         0.970
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              25
_reflns_limit_l_min              -25
_reflns_number_gt                9167
_reflns_number_total             9343
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02549d2.cif
_cod_data_source_block           bi313
_cod_original_sg_symbol_Hall     ' P 2yb'
_cod_database_code               7720313
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
  C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
;
_olex2_submission_special_instructions 'No special instructions were received'