Spontaneous enanti-omorphism in poly-phased alkaline salts of tris-(oxalato)ferrate(III): crystal structure of cubic NaRb<sub>5</sub>[Fe(C<sub>2</sub>O<sub>4</sub>)<sub>3</sub>]<sub>2</sub>.
Piro, O. E.; Echeverría, G A; Baran, E. J.; Acta crystallographica. Section E, Crystallographic communications 74 (2018) 905–909; doi:10.1107/S2056989018008022

data_2312025
_publ_section_title
;
 Spontaneous enanti-omorphism in poly-phased alkaline salts of
 tris-(oxalato)ferrate(III): crystal structure of cubic
 NaRb<sub>5</sub>[Fe(C<sub>2</sub>O<sub>4</sub>)<sub>3</sub>]<sub>2</sub>.
;
_journal_coeditor_code           HB7735
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              905
_journal_page_last               909
_journal_paper_doi               10.1107/S2056989018008022
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Na Rb5 [Fe (C2 O4)3]2'
_chemical_formula_sum            'C12 Fe2 Na O24 Rb5'
_chemical_formula_weight         1090.16
_chemical_name_systematic
'sodium and rubidium tris(oxalate)ferrate(III)'
_space_group_crystal_system      cubic
_space_group_IT_number           213
_space_group_name_Hall           'P 4bd 2ab 3'
_space_group_name_H-M_alt        'P 41 3 2'
_atom_sites_solution_primary     dual
_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                   13.7995(3)
_cell_length_b                   13.7995(3)
_cell_length_c                   13.7995(3)
_cell_measurement_reflns_used    1328
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3250
_cell_measurement_theta_min      4.4250
_cell_volume                     2627.79(10)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0604
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4284
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.963
_diffrn_reflns_theta_min         3.301
_exptl_absorpt_coefficient_mu    10.429
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.756
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.484
_exptl_crystal_size_mid          0.349
_exptl_crystal_size_min          0.251
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.950
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 251 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013).
;
_refine_ls_abs_structure_Flack   -0.003(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0310P)^2^+3.9422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                814
_reflns_number_total             961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7735sup1.cif
_cod_data_source_block           P4132
_cod_original_cell_volume        2627.79(17)
_cod_database_code               2312025
_shelx_estimated_absorpt_t_min   0.081
_shelx_estimated_absorpt_t_max   0.179
_shelx_hkl_checksum              14329
_shelx_res_checksum              56752
_cod_database_fobs_code 2312025