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_1505041
_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            'C130 H133 Br4 Cl8 N16 O3.5 Os4'
_chemical_formula_weight         3339.64
_chemical_name_systematic
; 
(hapto^6^-p-Cymene){9-bromo-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                98.511(2)
_cell_angle_beta                 107.338(2)
_cell_angle_gamma                102.012(2)
_cell_formula_units_Z            1
_cell_length_a                   13.8319(5)
_cell_length_b                   14.1376(5)
_cell_length_c                   18.3912(6)
_cell_measurement_temperature    100(2)
_cell_volume                     3271.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1100
_diffrn_reflns_av_sigmaI/netI    0.0868
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            91702
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    5.313
_exptl_absorpt_correction_T_max  0.8156
_exptl_absorpt_correction_T_min  0.4163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1635
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.939
_refine_diff_density_min         -3.007
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         16221
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0424P)^2^+4.5189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                11211
_reflns_number_total             16221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jm701042w-file005.cif
_cod_data_source_block           wosc430(Z-2b)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C130 H133 Br4 Cl8 N16 O3.50 Os4'
_cod_database_code               1505041