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_7037289
_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         'C22 H20 F6 N5 O2 P V'
_chemical_formula_sum            'C22 H20 F6 N5 O2 P V'
_chemical_formula_weight         582.34
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-08-15 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.740(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   15.6328(13)
_cell_measurement_temperature    273(2)
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_computing_cell_refinement       'Bruker Smart'
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_computing_data_reduction        'Bruker Saint'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
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_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart CCD Area Detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54897
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.576
_diffrn_reflns_theta_min         2.984
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_description       Hexagonal
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1003P)^2^+3.5887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4089
_reflns_number_total             5488
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03412d2.cif
_cod_data_source_block           ARC_DT_sb
_cod_depositor_comments
'Adding full bibliography for 7037288--7037289.cif.'
_cod_database_code               7037289
_shelx_estimated_absorpt_t_min   0.731
_shelx_estimated_absorpt_t_max   0.897
_shelxl_version_number           2014/6
_shelx_res_checksum              70595