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_4349957
_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 S8, 4(H2 O)'
_chemical_formula_sum            'C90 H92 Na4 O16 P6 Re6 S8'
_chemical_formula_weight         3081.09
_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                61.351(1)
_cell_angle_beta                 78.554(1)
_cell_angle_gamma                63.323(1)
_cell_formula_units_Z            1
_cell_length_a                   13.9958(3)
_cell_length_b                   14.5841(3)
_cell_length_c                   14.8362(4)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      2.23
_cell_volume                     2374.12(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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex DUO CCD area-detector'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20301
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.283
_exptl_absorpt_coefficient_mu    7.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.155
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.6278
_refine_diff_density_max         1.274
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.00016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         9667
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0192
_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^)+0.3298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8955
_reflns_number_total             9667
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c8qi01216d2.cif
_cod_data_source_block           juc485
_cod_database_code               4349957
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.298
_shelx_estimated_absorpt_t_max   0.503
_shelx_res_checksum              42358
_shelx_hkl_checksum              92997