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_4064853
_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         'C30 H20 N2 O3 Ru1, 0.65(C H2 Cl2)'
_chemical_formula_sum            'C30.65 H21.3 Cl1.3 N2 O3 Ru'
_chemical_formula_weight         612.88
_chemical_name_systematic        ?
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.7464(13)
_cell_length_b                   7.0753(5)
_cell_length_c                   29.415(2)
_cell_measurement_reflns_used    6619
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      1.38
_cell_volume                     4942.1(6)
_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    'SIR2008 (Giacovazzo et al, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.708
_diffrn_measured_fraction_theta_max 0.708
_diffrn_measurement_device_type  'STOE IPDS2'
_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  0.1532
_diffrn_reflns_av_sigmaI/netI    0.1639
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            15679
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.9029
_exptl_absorpt_correction_T_min  0.7689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2475
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         3082
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      0.831
_refine_ls_R_factor_all          0.1461
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                1347
_reflns_number_total             3082
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om200366r_si_002.cif
_cod_data_source_block           5b
_cod_original_cell_volume        4942.2(6)
_cod_original_formula_sum        'C30.65 H21.30 Cl1.30 N2 O3 Ru'
_cod_database_code               4064853