Photocytotoxic Oxovanadium(IV) Complexes Showing Light-Induced DNA and Protein Cleavage Activity
Pijus K. Sasmal; Sounik Saha; Ritankar Majumdar; Rajan R. Dighe; Akhil R. Chakravarty; Inorganic Chemistry 49 (2010) 849–859; doi:10.1021/ic900701s

data_4314624
_publ_contact_author_address
;Department of Inorganic and Physical Chemistry 
Indian Institute of Science
Bangalore 560 012. INDIA
;
_publ_contact_author_email       arc@ipc.iisc.ernet.in
_publ_contact_author_fax         91-080-23600683
_publ_contact_author_name        'Prof. A. R. Chakravarty'
_publ_contact_author_phone       91-080-22932533
_publ_section_title
;
 Photocytotoxic Oxovanadium(IV) Complexes Showing Light-Induced DNA and
 Protein Cleavage Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              849
_journal_page_last               859
_journal_paper_doi               10.1021/ic900701s
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C28 H31 Cl2 N7 O5 V'
_chemical_formula_sum            'C28 H31 Cl2 N7 O5 V'
_chemical_formula_weight         667.44
_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                113.664(6)
_cell_angle_beta                 93.486(7)
_cell_angle_gamma                90.775(7)
_cell_formula_units_Z            2
_cell_length_a                   10.411(4)
_cell_length_b                   12.732(5)
_cell_length_c                   12.961(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.894
_cell_measurement_theta_min      0.841
_cell_volume                     1569.3(11)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart CCD Area Detector'
_diffrn_measurement_method       '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  0.1195
_diffrn_reflns_av_sigmaI/netI    0.1725
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15007
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.2124
_refine_ls_R_factor_gt           0.1083
_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^)+(0.1816P)^2^+1.0894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2656
_refine_ls_wR_factor_ref         0.3309
_reflns_number_gt                2565
_reflns_number_total             5512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900701s_si_002.cif
_cod_data_source_block           arc1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1569.4(10)
_cod_database_code               4314624