<i>catena</i>-Poly[[[diaquairon(II)]-μ-pyridine-2,5-dicarboxylato-[tetraaquairon(II)]-μ-pyridine-2,5-dicarboxylato] tetrahydrate]
Hai-Yun Xu; Huai-Ling Ma; Mao-Tian Xu; Wen-Xian Zhao; Bao-Guo Guo; Acta Crystallographica Section E 64 (2008) m413–m413; doi:10.1107/S1600536808002043

data_2217570
_publ_section_title
;<i>catena</i>-Poly[[[diaquairon(II)]-\m-pyridine-2,5-dicarboxylato-[tetraaquairon(II)]-\m-pyridine-2,5-dicarboxylato]
 tetrahydrate]
;
_journal_coeditor_code           IS2270
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m413
_journal_page_last               m413
_journal_paper_doi               10.1107/S1600536808002043
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe2 (C7 H3 N O4)2 (H2 O)6], 4H2 O'
_chemical_formula_moiety         'C14 H18 Fe2 N2 O14, 4(H2 O)'
_chemical_formula_sum            'C14 H26 Fe2 N2 O18'
_chemical_formula_weight         622.06
_chemical_name_systematic
;
catena-Poly[[[diaquairon(II)]-\m-pyridine-2,5-dicarboxylato-
[tetraaquairon(II)]-\m-pyridine-2,5-dicarboxylato] tetrahydrate]
;
_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           SHELXL-97
_cell_angle_alpha                90.942(6)
_cell_angle_beta                 101.375(6)
_cell_angle_gamma                108.112(5)
_cell_formula_units_Z            1
_cell_length_a                   7.098(3)
_cell_length_b                   8.922(3)
_cell_length_c                   9.720(2)
_cell_measurement_reflns_used    714
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.41
_cell_volume                     571.6(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2866
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  0.7917
_exptl_absorpt_correction_T_min  0.7631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.598
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0429
_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^)+(0.081P)^2^+0.2244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                1757
_reflns_number_total             1989
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2270.cif
_cod_data_source_block           I
_cod_database_code               2217570
_cod_database_fobs_code          2217570