Detailed Biological Profiling of a Photoactivated and Apoptosis Inducing pdppz Ruthenium(II) Polypyridyl Complex in Cancer Cells.
Cloonan, Suzanne M.; Elmes, Robert B. P.; Erby, MariaLuisa; Bright, Sandra A.; Poynton, Fergus E.; Nolan, Derek E.; Quinn, Susan J.; Gunnlaugsson, Thorfinnur; Williams, D. Clive; Journal of medicinal chemistry 58 (2015) 4494–4505; doi:10.1021/acs.jmedchem.5b00451

data_1520062
_publ_section_title
;
 Detailed Biological Profiling of a Photoactivated and Apoptosis Inducing
 pdppz Ruthenium(II) Polypyridyl Complex in Cancer Cells.
;
_journal_issue                   11
_journal_name_full               'Journal of medicinal chemistry'
_journal_page_first              4494
_journal_page_last               4505
_journal_paper_doi               10.1021/acs.jmedchem.5b00451
_journal_volume                  58
_journal_year                    2015
_chemical_formula_sum            'C40 H23 F12 N14 O0.5 P2 Ru'
_chemical_formula_weight         1098.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                82.455(2)
_cell_angle_beta                 82.843(2)
_cell_angle_gamma                81.221(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2489(3)
_cell_length_b                   12.1579(4)
_cell_length_c                   18.0824(6)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.654
_cell_measurement_theta_min      2.479
_cell_volume                     1980.72(11)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2012)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2012)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2013)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.924
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17566
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.781
_diffrn_reflns_theta_min         2.479
_diffrn_source                   'micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.990
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker, 2012)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_description       prism
_exptl_crystal_F_000             1094
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.637
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         6625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0600P)^2^+6.1955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6180
_reflns_number_total             6625
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jm5b00451_si_002.cif
_cod_data_source_block           fep020
_cod_depositor_comments          'Adding full bibliography for 1520062.cif.'
_cod_original_formula_sum        'C40 H23 F12 N14 O0.50 P2 Ru'
_cod_database_code               1520062
_shelx_estimated_absorpt_t_min   0.484
_shelx_estimated_absorpt_t_max   0.521
_shelxl_version_number           2014-3
_shelx_res_checksum              94209
_shelx_hkl_checksum              55111