Further Insight into the Lability of MeCN Ligands of Cytotoxic Cycloruthenated Compounds: Evidence for the Antisymbiotic Effect Trans to the Carbon Atom at the Ru Center.
Barbosa, Ana Soraya Lima; Werlé, Christophe; Colunga, Claudia Olivia Oliva; Rodríguez, Cecilia Franco; Toscano, Ruben Alfredo; Le Lagadec, Ronan; Pfeffer, Michel; Inorganic chemistry 54 (2015) 7617–7626; doi:10.1021/acs.inorgchem.5b01236

data_4343957
_publ_section_title
;
 Further Insight into the Lability of MeCN Ligands of Cytotoxic
 Cycloruthenated Compounds: Evidence for the Antisymbiotic Effect Trans to
 the Carbon Atom at the Ru Center.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7617
_journal_page_last               7626
_journal_paper_doi               10.1021/acs.inorgchem.5b01236
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C41 H34 N4 P Ru, F6 P'
_chemical_formula_sum            'C41 H34 F6 N4 P2 Ru'
_chemical_formula_weight         859.73
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.9446(15)
_cell_length_b                   18.7673(15)
_cell_length_c                   24.048(2)
_cell_measurement_reflns_used    6641
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.58
_cell_measurement_theta_min      2.27
_cell_volume                     8098.7(12)
_computing_cell_refinement       'APEX2 v2012.10.0(Bruker, 2012)'
_computing_data_collection       'APEX2 v2012.10.0(Bruker, 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker, 2012)'
_computing_molecular_graphics    'XP V 5.1 (Bruker, 1998)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2012 (Bruker, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker Smart Apex CCD diffractometer 01-670-01'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1648
_diffrn_reflns_av_unetI/netI     0.1443
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            65183
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.445
_diffrn_reflns_theta_min         2.039
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.9796
_exptl_absorpt_correction_T_min  0.8901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       lamina
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         7456
_refine_ls_number_restraints     1312
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0758
_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^)+(0.1038P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.2101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3543
_reflns_number_total             7456
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01236_si_001.cif
_cod_data_source_block           Compound_12a
_cod_depositor_comments
'Adding full bibliography for 4343953--4343957.cif.'
_cod_original_cell_volume        8098.6(12)
_cod_database_code               4343957
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.979
_shelxl_version_number           2014-3
_shelx_res_checksum              32584
_shelx_hkl_checksum              33290
_shelx_fab_checksum              64713