The new one-dimensional coordination polymer <i>catena</i>-poly[[diaquasodium(I)]-μ-oxalato-[diaquairon(III)]-μ-oxalato]
Benhacine, Mohamed Al Amine; Hamadène, Malika; Bouacida, Sofiane; Merazig, Hocine; Acta Crystallographica Section C 72 (2016) 243–250; doi:10.1107/S2053229616002953

data_2020426
_publ_section_title
;
 The new one-dimensional coordination polymer
 <i>catena</i>-poly[[diaquasodium(I)]-\m-oxalato-[diaquairon(III)]-\m-oxalato]
;
_journal_coeditor_code           LY3026
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              243
_journal_page_last               250
_journal_paper_doi               10.1107/S2053229616002953
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Fe Na (C2 O4)2 (H2 O)4]'
_chemical_formula_moiety         'C4 H8 Fe Na O12'
_chemical_formula_sum            'C4 H8 Fe Na O12'
_chemical_formula_weight         326.94
_chemical_name_common
;
<i>catena</i>-Poly[[diaquasodium(I)]-\m-oxalato-
\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^-
[diaquairon(III)]-\m-oxalato-\
\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^]
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           80
_space_group_name_Hall           'I 4bw'
_space_group_name_H-M_alt        'I 41'
_symmetry_space_group_name_Hall  'I 4bw'
_symmetry_space_group_name_H-M   'I 41'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8572(9)
_cell_length_b                   9.8572(9)
_cell_length_c                   10.7595(9)
_cell_measurement_reflns_used    1283
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.8
_cell_volume                     1045.44(16)
_computing_cell_refinement
;
APEX2 (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
DIAMOND (Brandenburg & Putz, 2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3032
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.428
_diffrn_reflns_theta_min         2.802
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.246
_refine_ls_abs_structure_details
;
Flack (1983), 649 Friedel pairs; refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1475
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0151P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                1254
_reflns_number_total             1475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ly3026sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1045.4(2)
_cod_database_code               2020426
_shelx_hkl_checksum              30572
_shelx_res_checksum              52467
_cod_database_fobs_code 2020426