An organometallic analogue of combretastatin A-4 and its apoptosis-inducing effects on lymphoma, leukemia and other tumor cells in vitro
Abodo Onambele, Liliane; Hoffmann, Natalie; Kater, Lisa; Hemmersbach, Lars; Neudörfl, Jörg-Martin; Sitnikov, Nikolay; Kater, Benjamin; Frias, Corazon; Schmalz, Hans Günther; Prokop, Aram; RSC Medicinal Chemistry  (2022) –; doi:10.1039/D2MD00144F

data_7245135
_publ_section_title
;
 An organometallic analogue of combretastatin A-4 and its
 apoptosis-inducing effects on lymphoma, leukemia and other tumor cells in
 vitro
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D2MD00144F
_journal_year                    2022
_chemical_formula_moiety         'C23 H16 Co2 O9'
_chemical_formula_sum            'C23 H16 Co2 O9'
_chemical_formula_weight         554.22
_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
;
2022-01-25 deposited with the CCDC.	2022-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                85.039(15)
_cell_angle_beta                 72.36(2)
_cell_angle_gamma                86.48(3)
_cell_formula_units_Z            2
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_cell_length_b                   11.050(5)
_cell_length_c                   13.470(5)
_cell_measurement_reflns_used    2578
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      2.525
_cell_volume                     1180.0(8)
_computing_cell_refinement       'Nonius DENZO (Otwinowski, Minor 1997)'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO (Otwinowski, Minor 1997)'
_computing_molecular_graphics    'SCHAKAL99 (E. Keller 1999)'
_computing_publication_material  'PLATON (A. L. Spek 1980-2017)'
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2014)
SHELXLE (C. B. Huebschle 2016)'
;
_computing_structure_solution    'SHELXS  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.539
_diffrn_measured_fraction_theta_max 0.539
_diffrn_measurement_device_type  Nonius-KappaCCD
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0966
_diffrn_reflns_Laue_measured_fraction_full 0.539
_diffrn_reflns_Laue_measured_fraction_max 0.539
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -5
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_diffrn_reflns_point_group_measured_fraction_full 0.539
_diffrn_reflns_point_group_measured_fraction_max 0.539
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.525
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         2228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1214
_reflns_number_total             2228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2md00144f2.cif
_cod_data_source_block           naho27-vor
_cod_original_cell_volume        1180.1(8)
_cod_database_code               7245135
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.669
_shelx_estimated_absorpt_t_max   0.868
_shelx_res_checksum              43811
_shelx_hkl_checksum              47609