Structure and magnetic properties of a new iron(II) citrate coordination polymer
Birsa Čelič, Tadeja; Jagličič, Zvonko; Lazar, Karoly; Zabukovec Logar, Nataša; Acta Crystallographica Section B 69 (2013) 490–495; doi:10.1107/S2052519213023713

data_2105496
_publ_section_title
;
 Structure and magnetic properties of a new iron(II) citrate coordination
 polymer
;
_journal_coeditor_code           BP5057
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              490
_journal_page_last               495
_journal_paper_doi               10.1107/S2052519213023713
_journal_volume                  69
_journal_year                    2013
_chemical_formula_sum            'C6 H8 Fe O8'
_chemical_formula_weight         263.97
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9470(4)
_cell_length_b                   10.4021(5)
_cell_length_c                   13.5773(7)
_cell_measurement_reflns_used    4978
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3421
_cell_measurement_theta_min      2.9945
_cell_volume                     839.91(8)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'ORTEP-3, DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXL-2013, WinGX (Faruggia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4933
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8571
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.410
_diffrn_reflns_theta_min         3.001
_exptl_absorpt_coefficient_mu    1.821
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis PRO, (Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.708
_refine_ls_abs_structure_details
;
 Flack x determined using 843 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.009(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.810
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2321
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.810
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0355
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                2193
_reflns_number_total             2321
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bp5057.cif
_cod_data_source_block           I
_cod_database_code               2105496
_shelx_estimated_absorpt_t_min   0.568
_shelx_estimated_absorpt_t_max   0.747
_shelx_hkl_checksum              51941
_shelx_res_checksum              21822
_shelxl_version_number           .2013