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_4345266
_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            'Cl3 H15 N5 Ru'
_chemical_formula_weight         292.59
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3791(12)
_cell_length_b                   10.5086(8)
_cell_length_c                   6.7456(6)
_cell_measurement_reflns_used    3761
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      30.39
_cell_measurement_theta_min      3.05
_cell_volume                     948.40(14)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0342
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10229
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         3.045
_exptl_absorpt_coefficient_mu    2.438
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_description       Needle
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         1288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0241
_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^)+(0.0342P)^2^+0.3268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1166
_reflns_number_total             1288
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b03108_si_002.cif
_cod_data_source_block           '[Ru(NH3)5Cl]Cl2'
_cod_depositor_comments
'Adding full bibliography for 4345265--4345267.cif.'
_cod_database_code               4345266
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.442
_shelx_estimated_absorpt_t_max   0.888
_shelx_res_checksum              28066
_shelx_hkl_checksum              2738