Iron and Manganese Pyridoxal-Based Complexes as Fluorescent Probes for Nitrite and Nitrate Anions in Aqueous Solution
Maria Strianese; Stefano Milione; Valerio Bertolasi; Claudio Pellecchia; Inorganic Chemistry 52 (2013) 11778–11786; doi:10.1021/ic401055k

data_4336414
_publ_section_title
;
 Iron and Manganese Pyridoxal-Based Complexes as Fluorescent Probes for
 Nitrite and Nitrate Anions in Aqueous Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11778
_journal_page_last               11786
_journal_paper_doi               10.1021/ic401055k
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C19 H24 Mn N5 O7'
_chemical_formula_sum            'C19 H24 Mn N5 O7'
_chemical_formula_weight         489.37
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 108.6031(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7911(2)
_cell_length_b                   17.2678(5)
_cell_length_c                   8.2311(3)
_cell_measurement_reflns_used    4793
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      3.35
_cell_volume                     1049.51(6)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f scans and \w 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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4793
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       plate
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2563
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0574P)^2^+0.3712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                1934
_reflns_number_total             2563
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic401055k_si_002_2.cif
_cod_data_source_block           (5)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4336414