Synthetic Methods for the Preparation of a Functional Analogue of Ru360, a Potent Inhibitor of Mitochondrial Calcium Uptake.
Nathan, Sarah R.; Pino, Nicholas W.; Arduino, Daniela M.; Perocchi, Fabiana; MacMillan, Samantha N.; Wilson, Justin J.; Inorganic chemistry 56 (2017) 3123–3126; doi:10.1021/acs.inorgchem.6b03108

data_4345267
_publ_section_title
;
 Synthetic Methods for the Preparation of a Functional Analogue of Ru360,
 a Potent Inhibitor of Mitochondrial Calcium Uptake.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3123
_journal_page_last               3126
_journal_paper_doi               10.1021/acs.inorgchem.6b03108
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'Cl10 K4 O Ru2'
_chemical_formula_weight         729.04
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0951(13)
_cell_length_b                   7.0951(13)
_cell_length_c                   17.034(4)
_cell_measurement_reflns_used    945
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      31.04
_cell_measurement_theta_min      2.39
_cell_volume                     857.5(3)
_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  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2950
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.401
_diffrn_reflns_theta_min         2.391
_exptl_absorpt_coefficient_mu    4.266
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.824
_exptl_crystal_description       Plate
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0228
_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^)+(0.0254P)^2^+0.2336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                408
_reflns_number_total             462
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b03108_si_002.cif
_cod_data_source_block           K4[Ru2OCl10]
_cod_depositor_comments
'Adding full bibliography for 4345265--4345267.cif.'
_cod_original_cell_volume        857.5(4)
_cod_database_code               4345267
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.675
_shelx_estimated_absorpt_t_max   0.920
_shelx_res_checksum              62327
_shelx_hkl_checksum              52290