Poly[sodium [μ~4~-2-hydroxyphosphonoacetato(3{-})]iron(II)]
Jing Li; Yan-Yu Zhu; Cui-Ying Huang; Zhen-Gang Sun; Da-Peng Dong; Acta Crystallographica Section E 63 (2007) m2350–m2350; doi:10.1107/S1600536807036598

data_2215079
_publ_section_title
;
 Poly[sodium [\m~4~-2-hydroxyphosphonoacetato(3{-})]iron(II)]
;
_journal_coeditor_code           DN2221
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2350
_journal_page_last               m2350
_journal_paper_doi               10.1107/S1600536807036598
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Na [Fe (C2 H2 O6 P)]'
_chemical_formula_moiety         'Na +, C2 H2 Fe O6 P -'
_chemical_formula_sum            'C2 H2 Fe Na O6 P'
_chemical_formula_weight         231.85
_chemical_name_systematic
;
Poly[sodium [\m~4~-2-hydroxyphosphonoacetato(3-)]iron(II)]
;
_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                   10.2676(8)
_cell_length_b                   9.7330(8)
_cell_length_c                   10.8624(9)
_cell_measurement_reflns_used    3081
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.94
_cell_measurement_theta_min      3.44
_cell_volume                     1085.53(15)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics
'SHELXTL (Bruker, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       \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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6143
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         3.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.121
_exptl_absorpt_correction_T_max  0.7951
_exptl_absorpt_correction_T_min  0.5313
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+1.0108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                1213
_reflns_number_total             1309
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2221.cif
_cod_data_source_block           I
_cod_database_code               2215079
_cod_database_fobs_code          2215079