A Chloro-Bridged Heterobimetallic (η6-Arene)ruthenium‒Organotin Complex as an Efficient Topoisomerase Iα Inhibitor
Khan, Rais Ahmad; Asim, Ahmad; Kakkar, Rita; Gupta, Deepti; Bagchi, Vivek; Arjmand, Farukh; Tabassum, Sartaj; Organometallics 32 (2013) 2546–; doi:10.1021/om301223k

data_4080664
_publ_section_title
;
 A Chloro-Bridged Heterobimetallic (\h6-Arene)ruthenium--Organotin Complex
 as an Efficient Topoisomerase I\a Inhibitor
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2546
_journal_paper_doi               10.1021/om301223k
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C19 H32 Cl4 N2 Ru Sn'
_chemical_formula_sum            'C19 H32 Cl4 N2 Ru Sn'
_chemical_formula_weight         650.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 93.539(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1083(14)
_cell_length_b                   13.7513(17)
_cell_length_c                   16.122(2)
_cell_measurement_reflns_used    6517
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.27
_cell_volume                     2458.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0798
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21897
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    2.073
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.585
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         6043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                4376
_reflns_number_total             6043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301223k_si_002.cif
_cod_data_source_block           stl5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2457.9(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4080664