Metal-based paullones as putative CDK inhibitors for antitumor chemotherapy.
Schmid, Wolfgang F.; John, Roland O.; Mühlgassner, Gerhard; Heffeter, Petra; Jakupec, Michael A.; Galanski, Markus; Berger, Walter; Arion, Vladimir B.; Keppler, Bernhard K.; Journal of medicinal chemistry 50 (2007) 6343–6355; doi:10.1021/jm701042w

data_1505042
_publ_section_title
;
 Metal-based paullones as putative CDK inhibitors for antitumor
 chemotherapy.
;
_journal_issue                   25
_journal_name_full               'Journal of medicinal chemistry'
_journal_page_first              6343
_journal_page_last               6355
_journal_paper_doi               10.1021/jm701042w
_journal_volume                  50
_journal_year                    2007
_chemical_formula_sum            'C35.9 H42.95 Cl2 N5 O4.08 Os'
_chemical_formula_weight         870.80
_chemical_name_systematic
; 
(hapto^6^-p-Cymene){9-nitro-6-[(alpha-picolyl-kappaN)imino-kappaN]-7,12-
dihydroindolo[3,2-d][1]benzazepine}chloroosmium(II) chloride
ethanol water solvate
;
_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                95.491(2)
_cell_angle_beta                 107.998(2)
_cell_angle_gamma                118.072(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2836(4)
_cell_length_b                   12.6756(4)
_cell_length_c                   14.2592(6)
_cell_measurement_temperature    100(2)
_cell_volume                     1784.59(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0835
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            77851
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    3.768
_exptl_absorpt_correction_T_max  0.8055
_exptl_absorpt_correction_T_min  0.7044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         7016
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0357P)^2^+0.1668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                6137
_reflns_number_total             7016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jm701042w-file006.cif
_cod_data_source_block           wosc434(E-3b)
_cod_original_cell_volume        1784.59(11)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C35.90 H42.95 Cl2 N5 O4.08 Os'
_cod_database_code               1505042