Bis(μ-hydroxido-κ^2^<i>O</i>:<i>O</i>)bis[bis(5-carboxypyridine-2-carboxylato-κ^2^<i>N</i>,<i>O</i>^2^)iron(III)] dihydrate
Cao, Wenhai; Acta Crystallographica Section E 69 (2013) m625–; doi:10.1107/S1600536813029449

data_2238783
_publ_section_title
;
 Bis(\m-hydroxido-\k^2^<i>O</i>:<i>O</i>)bis[bis(5-carboxypyridine-2-carboxylato-\k^2^<i>N</i>,<i>O</i>^2^)iron(III)]
 dihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m625
_journal_paper_doi               10.1107/S1600536813029449
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Fe2 (C7 H4 N O4)4 (OH)2] , 2H2 O'
_chemical_formula_moiety         'C28 H18 Fe2 N4 O18, 2(H2 O)'
_chemical_formula_sum            'C28 H22 Fe2 N4 O20'
_chemical_formula_weight         846.20
_chemical_name_systematic
'Bis(\m-hydroxido-\k^2^<i>O</i>:<i>O</i>)bis[bis(5-carboxypyridine-2-carboxylato-\k^2^<i>N</i>,<i>O</i>^2^)iron(III)] dihydrate'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 114.556(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6130(7)
_cell_length_b                   14.2716(14)
_cell_length_c                   16.2594(13)
_cell_measurement_reflns_used    3376
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.802
_cell_measurement_theta_min      2.754
_cell_volume                     1606.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f 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  0.0262
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11029
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.8249
_exptl_absorpt_correction_T_min  0.7668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0446P)^2^+0.9967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                3224
_reflns_number_total             3972
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz5089.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2238783