Di-μ-hydroxido-bis[aqua(pyridine-2,6-dicarboxylato)iron(III)] monohydrate
Eshtiagh-Hosseini, Hossein; Alfi, Nafiseh; Mirzaei, Masoud; Fanwick, Philip; Fanwick, Phillip E.; Acta Crystallographica Section E 66 (2010) m1450–; doi:10.1107/S1600536810041966

data_2227353
_publ_section_title
;
 Di-\m-hydroxido-bis[aqua(pyridine-2,6-dicarboxylato)iron(III)]
 monohydrate
;
_journal_coeditor_code           CV2763
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1450
_journal_paper_doi               10.1107/S1600536810041966
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe2 (O H)2 (C7 H3 N O4)2 (H2 O2)2], H2 O'
_chemical_formula_moiety         'C14 H12 Fe2 N2 O12, H2 O'
_chemical_formula_sum            'C14 H14 Fe2 N2 O13'
_chemical_formula_weight         529.97
_chemical_name_systematic
;
Di-\m-hydroxido-bis[aqua(pyridine-2,6-dicarboxylato)iron(III)] monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.099(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4786(11)
_cell_length_b                   21.7080(16)
_cell_length_c                   7.3291(6)
_cell_measurement_reflns_used    2932
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      63
_cell_measurement_theta_min      2
_cell_volume                     1826.2(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) and PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution
;
charge flipping (Oszl\'anyi & S\"ut\>o, 2004) implemented in PLATON (Spek,
2009)
;
_diffrn_ambient_temperature      150.0(2)
_diffrn_measured_fraction_theta_full 0.9470
_diffrn_measured_fraction_theta_max 0.9470
_diffrn_measurement_device_type  'Rigaku Rapid II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'confocal optics'
_diffrn_radiation_type           CU-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14275
_diffrn_reflns_theta_full        63.3
_diffrn_reflns_theta_max         63.25
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.534
_exptl_absorpt_correction_T_max  0.1504
_exptl_absorpt_correction_T_min  0.1197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         2831
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_gt           0.057
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1304P)^2^+0.6186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.149
_refine_ls_wR_factor_ref         0.153
_reflns_number_gt                2695
_reflns_number_total             2831
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2763.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227353
_cod_database_fobs_code          2227353