Poly[[diaqua-μ~3~-malonato-iron(II)] monohydrate]
Licai Zhu; Feng Sun; Acta Crystallographica Section E 63 (2007) m2966–m2966; doi:10.1107/S1600536807055377

data_2216407
_publ_contact_author_address
;
School of Chemistry and Environment
South China Normal University
Guangzhou 510006
P.R. China
;
_publ_contact_author_email       fengsu60@yahoo.cn
_publ_contact_author_name        'Feng, Su'
_publ_contact_author_phone       '86 20 88528383'
_publ_section_title
;
 Poly[[diaqua-\m~3~-malonato-iron(II)] monohydrate]
;
_journal_coeditor_code           DN2256
_journal_date_accepted           2007-11-01
_journal_date_recd_electronic    2007-10-21
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2966
_journal_page_last               m2966
_journal_paper_category          QM
_journal_paper_doi               10.1107/S1600536807055377
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe (C4 H4 O5) (H2 O)2], H2 O'
_chemical_formula_moiety         'C4 H8 Fe O7, H2 O'
_chemical_formula_sum            'C4 H10 Fe O8'
_chemical_formula_weight         241.97
_chemical_name_systematic
;iron(II)
 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                   14.2225(8)
_cell_length_b                   8.2788(5)
_cell_length_c                   14.7043(8)
_cell_measurement_reflns_used    1506
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.36
_cell_volume                     1731.36(17)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8229
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.757
_exptl_absorpt_correction_T_max  0.6695
_exptl_absorpt_correction_T_min  0.5869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1603
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+1.9411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                1420
_reflns_number_total             1603
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2256.cif
_cod_data_source_block           I
_cod_database_code               2216407
_cod_database_fobs_code          2216407