Endoplasmic reticulum targeting tumour selective photocytotoxic oxovanadium(iv) complexes having vitamin-B6 and acridinyl moieties.
Banerjee, Samya; Dixit, Akanksha; Karande, Anjali A.; Chakravarty, Akhil R.; Dalton transactions (Cambridge, England : 2003) 45 (2015) 783–796; doi:10.1039/c5dt03412d

data_7037288
_publ_section_title
;
 Endoplasmic reticulum targeting tumour selective photocytotoxic
 oxovanadium(iv) complexes having vitamin-B6 and acridinyl moieties.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              783
_journal_page_last               796
_journal_paper_doi               10.1039/c5dt03412d
_journal_volume                  45
_journal_year                    2015
_chemical_formula_moiety         'C26 H27 Cl N4 O9 V'
_chemical_formula_sum            'C26 H27 Cl N4 O9 V'
_chemical_formula_weight         625.91
_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
_audit_update_record
;
2013-11-29 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                68.758(8)
_cell_angle_beta                 77.535(5)
_cell_angle_gamma                84.902(6)
_cell_formula_units_Z            2
_cell_length_a                   9.4205(5)
_cell_length_b                   11.9369(11)
_cell_length_c                   13.5029(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1381.8(2)
_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, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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
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_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19241
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.9038
_exptl_absorpt_correction_T_min  0.7471
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Hexagonal
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0503P)^2^+0.8166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1439
_reflns_number_gt                4427
_reflns_number_total             6319
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5dt03412d2.cif
_cod_data_source_block           ARC_CCOM_sb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037288--7037289.cif.
;
_cod_original_cell_volume        1381.80(19)
_cod_database_code               7037288
_audit_block_doi                 10.5517/cc11pz3t