Iron(III) Complexes of a Pyridoxal Schiff Base for Enhanced Cellular Uptake with Selectivity and Remarkable Photocytotoxicity.
Basu, Uttara; Pant, Ila; Hussain, Akhtar; Kondaiah, Paturu; Chakravarty, Akhil R.; Inorganic chemistry 54 (2015) 3748–3758; doi:10.1021/ic5027625

data_4342748
_publ_section_title
;
 Iron(III) Complexes of a Pyridoxal Schiff Base for Enhanced Cellular
 Uptake with Selectivity and Remarkable Photocytotoxicity.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3748
_journal_page_last               3758
_journal_paper_doi               10.1021/ic5027625
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C33 H29 F6 Fe N5 O3 P'
_chemical_formula_weight         744.43
_chemical_name_common            'Iron-pyridoxal complex'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                99.748(11)
_cell_angle_beta                 95.099(11)
_cell_angle_gamma                101.668(10)
_cell_formula_units_Z            2
_cell_length_a                   10.357(2)
_cell_length_b                   11.440(3)
_cell_length_c                   14.297(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1621.7(7)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25747
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.457
_exptl_absorpt_coefficient_mu    0.592
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       Rod
_exptl_crystal_F_000             762
_refine_diff_density_max         1.770
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1017P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4021
_reflns_number_total             5659
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5027625_si_002.cif
_cod_data_source_block           fe51_0m
_cod_depositor_comments          'Adding full bibliography for 4342748.cif.'
_cod_database_code               4342748
_shelxl_version_number           2013-4
_shelx_res_checksum              98536
_shelx_hkl_checksum              37419