Synthesis, characterization, in vivo antitumor properties of the cluster rhenium compound with GABA ligands and its synergism with cisplatin
Shtemenko, Alexander V.; Collery, Philippe; Shtemenko, Natalia I.; Domasevitch, Konstantin V.; Zabitskaya, Elena D.; Golichenko, Alexander A.; Dalton Transactions  (2009) 5132–5136; doi:10.1039/b821041a

data_7001579
_publ_section_title
;
 Synthesis, characterization, in vivo antitumor properties of the
 cluster rhenium compound with GABA ligands and its synergism with
 cisplatin
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              5132
_journal_page_last               5136
_journal_paper_doi               10.1039/b821041a
_journal_year                    2009
_chemical_formula_moiety         'C8 H20 Cl5 N2 O5 Re2, 2(H2 O), Cl'
_chemical_formula_sum            'C8 H24 Cl6 N2 O7 Re2'
_chemical_formula_weight         845.39
_chemical_name_common
;bis-(4-ammoniobutyrato-O,O')pentachloro-aquadirhenium(iii)
chloride, dihydrate
;
_chemical_name_systematic
;
bis-(4-ammoniobutyrato-O,O')pentachloro-aquadirhenium(III) chloride, dihydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2599(5)
_cell_length_b                   12.7434(6)
_cell_length_c                   19.1876(10)
_cell_measurement_reflns_used    13052
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      4.54
_cell_volume                     2264.2(2)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.700.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
'Siemens SMART CCD area-detector diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13052
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         4.54
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    11.420
_exptl_absorpt_correction_T_max  0.1041
_exptl_absorpt_correction_T_min  0.0934
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    2.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.435
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0174
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0173P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0345
_refine_ls_wR_factor_ref         0.0348
_reflns_number_gt                4094
_reflns_number_total             4424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821041a.txt
_cod_data_source_block           c715
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-08
;
_cod_database_code               7001579