Conformational control of anticancer activity: the application of arene-linked dinuclear ruthenium(ii) organometallics
Murray, Benjamin S.; Menin, Laure; Scopelliti, Rosario; Dyson, Paul J.; Chemical Science 5 (2014) 2536–; doi:10.1039/c4sc00116h

data_1516542
_publ_section_title
;
 Conformational control of anticancer activity: the application of
 arene-linked dinuclear ruthenium(ii) organometallics
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              2536
_journal_paper_doi               10.1039/c4sc00116h
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C50 H60 N8 O10 P2 Ru2, H2 O'
_chemical_formula_sum            'C50 H62 N8 O11 P2 Ru2'
_chemical_formula_weight         1215.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-12-02 # Formatted by publCIF

;
_cell_angle_alpha                70.736(3)
_cell_angle_beta                 76.491(2)
_cell_angle_gamma                64.286(3)
_cell_formula_units_Z            2
_cell_length_a                   13.7555(4)
_cell_length_b                   14.6826(5)
_cell_length_c                   16.8467(4)
_cell_measurement_reflns_used    30383
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.2564
_cell_measurement_theta_min      3.4581
_cell_volume                     2877.47(17)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2665
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49397
_diffrn_reflns_theta_full        73.41
_diffrn_reflns_theta_max         73.41
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    5.284
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.00021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         11408
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+2.8345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                10658
_reflns_number_total             11408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc00116h2.cif
_cod_data_source_block           5a
_cod_original_cell_volume        2877.44(14)
_cod_database_code               1516542