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_4349955
_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 H90 O12 P6 Re6 Se8, C4 H10 O, 6(H2 O), 2(Br)'
_chemical_formula_sum            'C94 H112 Br2 O19 P6 Re6 Se8'
_chemical_formula_weight         3640.35
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-31 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   17.6727(5)
_cell_length_b                   17.6727(5)
_cell_length_c                   75.9637(19)
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.30
_cell_volume                     20546.7(10)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex DUO 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  0.0256
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       93
_diffrn_reflns_limit_l_min       -94
_diffrn_reflns_number            52436
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.709
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.110
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_description       prism
_exptl_crystal_F_000             10260
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.185
_refine_diff_density_max         1.986
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4675
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+623.0767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1039
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4134
_reflns_number_total             4675
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c8qi01216d2.cif
_cod_data_source_block           juc273
_cod_original_cell_volume        20546.7(13)
_cod_database_code               4349955
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.142
_shelx_estimated_absorpt_t_max   0.315
_shelx_res_checksum              34268
_shelx_hkl_checksum              24398