Organometallic Pyridylnaphthalimide Complexes as Protein Kinase Inhibitors.
Blanck, Sebastian; Cruchter, Thomas; Vultur, Adina; Riedel, Radostan; Harms, Klaus; Herlyn, Meenhard; Meggers, Eric; Organometallics 30 (2011) 4598–4606; doi:10.1021/om200366r

data_4064855
_publ_section_title
;
 Organometallic Pyridylnaphthalimide Complexes as Protein Kinase
 Inhibitors.
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4598
_journal_page_last               4606
_journal_paper_doi               10.1021/om200366r
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C25 H21 F6 N6 O2 P Ru'
_chemical_formula_sum            'C25 H21 F6 N6 O2 P Ru'
_chemical_formula_weight         683.52
_chemical_name_systematic        ?
_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
_cell_angle_alpha                102.461(5)
_cell_angle_beta                 101.109(5)
_cell_angle_gamma                101.134(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3493(6)
_cell_length_b                   11.6436(8)
_cell_length_c                   14.5174(8)
_cell_measurement_reflns_used    4822
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4.5
_cell_volume                     1311.07(16)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA'
_computing_molecular_graphics    'DIAMOND 3.2'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.1266
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8282
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.71
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.790
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         4476
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      0.787
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                3047
_reflns_number_total             4476
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om200366r_si_002.cif
_cod_data_source_block           10
_cod_original_cell_volume        1311.06(15)
_cod_database_code               4064855