Poly[[[aqua(2,2-bipyridine)iron(II)]-μ~3~-pyridine-3,4-dicarboxylato] monohydrate]
Hao, Lu-Jiang; Yu, Tong-Li; Acta Crystallographica Section E 63 (2007) m1926–m1926; doi:10.1107/S160053680702867X

data_2214422
_publ_section_title
;
 Poly[[[aqua(2,2-bipyridine)iron(II)]-\m~3~-pyridine-3,4-dicarboxylato]
 monohydrate]
;
_journal_coeditor_code           WM2122
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1926
_journal_page_last               m1926
_journal_paper_doi               10.1107/S160053680702867X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe (C7 H3 N O4) (C10 H8 N2) (H2 O)], H2 O'
_chemical_formula_moiety         'C17 H13 Fe N3 O5, H2 O'
_chemical_formula_sum            'C17 H15 Fe N3 O6'
_chemical_formula_weight         413.17
_chemical_name_systematic
;
Poly[[[aqua(2,2-bipyridine)iron(II)]-\m~3~-pyridine-3,4-dicarboxylato]
monohydrate]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.7231(13)
_cell_length_b                   12.630(2)
_cell_length_c                   16.522(2)
_cell_measurement_reflns_used    2870
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.41
_cell_volume                     3281.0(7)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24153
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  0.9099
_exptl_absorpt_correction_T_min  0.9099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.679
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         2870
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.073P)^2^+0.2586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                2330
_reflns_number_total             2870
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2122.cif
_cod_data_source_block           I
_cod_original_cell_volume        3281.1(7)
_cod_database_code               2214422
_cod_database_fobs_code          2214422