Synthesis, magnetic and vibrational properties of two novel mixed-valence iron(II)-iron(III) formate frameworks
Mączka, Mirosław; Kucharska, Edyta; Gągor, Anna; Pikul, Adam; Hanuza, Jerzy; Journal of Solid State Chemistry 258 (2018) 163–169; doi:10.1016/j.jssc.2017.10.016

data_1561231
_publ_section_title
;
 Synthesis, magnetic and vibrational properties of two novel mixed-valence
 iron(II)-iron(III) formate frameworks
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              163
_journal_page_last               169
_journal_paper_doi               10.1016/j.jssc.2017.10.016
_journal_volume                  258
_journal_year                    2018
_chemical_absolute_configuration .
_chemical_formula_sum            'C8 H14 Fe2 N O13'
_chemical_formula_weight         443.9
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      163
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   8.2317(2)
_cell_length_b                   8.2317(2)
_cell_length_c                   14.1998(5)
_cell_measurement_temperature    295
_cell_volume                     833.28(4)
_diffrn_ambient_temperature      295
_diffrn_measurement_device       PANalitycal
_diffrn_measurement_device_type  'powder diffractometer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    14.606
_exptl_crystal_density_diffrn    1.7691
_exptl_crystal_F_000             434
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.026
_pd_meas_2theta_range_max        79.996
_pd_meas_2theta_range_min        8.017
_pd_meas_number_of_points        2742
_pd_proc_2theta_range_inc        0.026
_pd_proc_2theta_range_max        79.996
_pd_proc_2theta_range_min        8.017
_pd_proc_ls_background_function  '10 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0101
_pd_proc_ls_prof_wR_expected     0.0092
_pd_proc_ls_prof_wR_factor       0.0139
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.25
_refine_ls_goodness_of_fit_all   1.52
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    1
_refine_ls_number_parameters     32
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.0208
_refine_ls_shift/su_mean         0.0170
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0731
_refine_ls_wR_factor_gt          0.0726
_cod_data_source_file            HEAFeFe.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        833.29(4)
_cod_original_sg_symbol_Hall     '-P 3;-2c'
_cod_original_formula_sum        'C8 H14 Fe2 N1 O13'
_cod_database_code               1561231