Aqua(picolinato <i>N</i>-oxide-κ^2^<i>O</i>^1^,<i>O</i>^2^)(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')iron(III) monohydrate
Han, Dongdong; Wang, Dong'e; Acta Crystallographica Section E 64 (2008) m1343–; doi:10.1107/S1600536808030663

data_2219554
_publ_section_title
;Aqua(picolinato
 <i>N</i>-oxide-\k^2^<i>O</i>^1^,<i>O</i>^2^)(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')iron(III)
 monohydrate
;
_journal_coeditor_code           CV2445
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1343
_journal_paper_doi               10.1107/S1600536808030663
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe (C6 H4 N O3) (C7 H3 N O4) (H2 O)] , H2 O'
_chemical_formula_moiety         'C13 H9 Fe N2 O8 , H2 O'
_chemical_formula_sum            'C13 H11 Fe N2 O9'
_chemical_formula_weight         395.09
_chemical_name_systematic
;
Aqua(picolinato N-oxide-\k^2^O^1^,<i>O</i>^2^)(pyridine-2,6-
dicarboxylato-\k^3^O,<i>N</i>,<i>O</i>')iron(III) monohydrate
;
_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           SHELXL97
_cell_angle_alpha                102.585(4)
_cell_angle_beta                 95.801(4)
_cell_angle_gamma                105.743(4)
_cell_formula_units_Z            2
_cell_length_a                   6.6023(13)
_cell_length_b                   7.7256(16)
_cell_length_c                   15.520(3)
_cell_measurement_reflns_used    544
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.968
_cell_measurement_theta_min      2.730
_cell_volume                     732.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.1277
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3915
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2749
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.850
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0145P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                1667
_reflns_number_total             2749
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2445.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C13 H11  Fe N2 O9'
_cod_database_code               2219554
_cod_database_fobs_code          2219554