Self-Assembling Metallocomplexes of the Amphiphilic 1,4-Diazabicyclo[2.2.2]octane Derivative as a Platform for the Development of Nonplatinum Anticancer Drugs.
Zakharova, Lucia Ya; Voloshina, Alexandra D.; Ibatullina, Marina R.; Zhiltsova, Elena P.; Lukashenko, Svetlana S.; Kuznetsova, Darya A.; Kutyreva, Marianna P.; Sapunova, Anastasiia S.; Kufelkina, Anna A.; Kulik, Natalia V.; Kataeva, Olga; Ivshin, Kamil A.; Gubaidullin, Aidar T.; Salnikov, Vadim V.; Nizameev, Irek R.; Kadirov, Marsil K.; Sinyashin, Oleg G.; ACS omega 7 (2022) 3073–3082; doi:10.1021/acsomega.1c06465

data_4519317
_publ_section_title
;
 Self-Assembling Metallocomplexes of the Amphiphilic
 1,4-Diazabicyclo[2.2.2]octane Derivative as a Platform for the
 Development of Nonplatinum Anticancer Drugs.
;
_journal_issue                   3
_journal_name_full               'ACS omega'
_journal_page_first              3073
_journal_page_last               3082
_journal_paper_doi               10.1021/acsomega.1c06465
_journal_volume                  7
_journal_year                    2022
_chemical_formula_moiety         '3(C22 H45 N2), H2 La N5 O16, Br'
_chemical_formula_sum            'C66 H137 Br La N11 O16'
_chemical_formula_weight         1559.68
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 108.716(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.689(5)
_cell_length_b                   14.194(2)
_cell_length_c                   20.253(3)
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      2.45
_cell_volume                     8083(2)
_computing_cell_refinement       'APEX3 v2019.1-0'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_molecular_graphics    'Mercury CSD 4.1.0'
_computing_publication_material  'enCIFer Version 1.7.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker AXS Smart APEX II CCD'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            165523
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.569
_diffrn_reflns_theta_min         1.607
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.5481
_exptl_absorpt_correction_T_min  0.3986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       prizm
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         20511
_refine_ls_number_restraints     368
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+5.0584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13962
_reflns_number_total             20511
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c06465_si_002.cif
_cod_data_source_block           zakh2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4519317
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.776
_shelx_estimated_absorpt_t_max   0.918
_shelx_res_checksum              91449
_shelx_hkl_checksum              86659