Photoactive Ru(II) Complexes With Dioxinophenanthroline Ligands Are Potent Cytotoxic Agents.
Hidayatullah, Achmad N.; Wachter, Erin; Heidary, David K.; Parkin, Sean; Glazer, Edith C.; Inorganic chemistry 53 (2014) 10030–10032; doi:10.1021/ic5017164

data_4341100
_publ_section_title
;
 Photoactive Ru(II) Complexes With Dioxinophenanthroline Ligands Are
 Potent Cytotoxic Agents.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10030
_journal_page_last               10032
_journal_paper_doi               10.1021/ic5017164
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C36 H30 N6 O2 Ru, 2(F6 P), C3 H6 O'
_chemical_formula_sum            'C39 H36 F12 N6 O3 P2 Ru'
_chemical_formula_weight         1027.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 93.038(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7231(4)
_cell_length_b                   12.8548(5)
_cell_length_c                   31.9101(10)
_cell_measurement_reflns_used    6577
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      2.77
_cell_volume                     3982.8(3)
_computing_cell_refinement       '<i>APEX2</i> (Bruker-AXS, 2006)'
_computing_data_collection       '<i>APEX2</i> (Bruker-AXS, 2006)'
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'<i>SHELX</i> (Sheldrick, 2008a) and <i>CIFFIX</i> (Parkin, 2013)'
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_computing_structure_solution    '<i>SHELXS-97</i> (Sheldrick, 2008a)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.1889
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            27248
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.955
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_diffrn_reflns_theta_min         2.773
_diffrn_source                   'fine-focus rotating anode'
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_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>TWINABS</i> (Sheldrick, 2008b)'
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.752
_refine_diff_density_min         -2.010
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         27248
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_refine_ls_restrained_S_all      1.070
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+2.9465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18095
_reflns_number_total             27248
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           x14339
_cod_depositor_comments
'Adding full bibliography for 4341099--4341101.cif.'
_cod_database_code               4341100
_shelx_estimated_absorpt_t_min   0.696
_shelx_estimated_absorpt_t_max   0.953
_shelxl_version_number           2014-3
_shelx_res_checksum              78638
_shelx_hkl_checksum              60370