Water-soluble Re6-clusters with aromatic phosphine ligands ‒ from synthesis to potential biomedical applications
Ivanov, Anton A.; Konovalov, Dmitry I.; Pozmogova, Tatiana N.; Solovieva, Anastasiya O.; Melnikov, Anatoly R.; Brylev, Konstantin A.; Kuratieva, Natalia V.; Yanshole, Vadim V.; Kirakci, Kaplan; Lang, Kamil; Cheltygmasheva, Svetlana N.; Kitamura, Noboru; Shestopalova, Lidiya V.; Mironov, Yuri V.; Shestopalov, Michael A.; Inorganic Chemistry Frontiers 6 (2019) 882–; doi:10.1039/C8QI01216D

data_4349956
_publ_section_title
;
 Water-soluble Re6-clusters with aromatic phosphine ligands -- from
 synthesis to potential biomedical applications
;
_journal_issue                   4
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              882
_journal_paper_doi               10.1039/C8QI01216D
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C90 H84 Na4 O12 P6 Re6 Se8, 4(H2 O)'
_chemical_formula_sum            'C90 H92 Na4 O16 P6 Re6 Se8'
_chemical_formula_weight         3456.29
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-10-31 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                60.961(3)
_cell_angle_beta                 78.277(3)
_cell_angle_gamma                63.097(3)
_cell_formula_units_Z            1
_cell_length_a                   14.1316(15)
_cell_length_b                   14.6796(15)
_cell_length_c                   14.8908(15)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.23
_cell_volume                     2407.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21291
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         28.426
_diffrn_reflns_theta_min         1.564
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.384
_exptl_crystal_description       prism
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.5599
_refine_diff_density_max         1.631
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         11836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0143P)^2^+4.8127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0486
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10372
_reflns_number_total             11836
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c8qi01216d2.cif
_cod_data_source_block           juc486_
_cod_database_code               4349956
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.223
_shelx_estimated_absorpt_t_max   0.279
_shelx_res_checksum              44951
_shelx_hkl_checksum              23157