The role of semi-labile oxygen atoms for intercalation chemistry of the metal-ion battery polyanion cathodes.
Tereshchenko, Ivan V.; Aksyonov, Dmitry A.; Drozhzhin, Oleg A.; Presniakov, Igor A.; Sobolev, Alexey V.; Zhugayevych, Andriy; Striukov, Daniil; Stevenson, Keith J.; Antipov, Evgeny; Abakumov, Artem M.; Journal of the American Chemical Society  (2018) –; doi:10.1021/jacs.7b12644

data_4127196
_publ_section_title
;
 The role of semi-labile oxygen atoms for intercalation chemistry of the
 metal-ion battery polyanion cathodes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b12644
_journal_year                    2018
_chemical_formula_sum            'F Fe Na O4 P'
_chemical_formula_weight         192.8
_chemical_name_systematic        ' ?'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.1288(4)
_cell_length_b                   14.0853(13)
_cell_length_c                   11.4040(8)
_cell_measurement_temperature    293
_cell_volume                     823.83(12)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       BM31
_diffrn_measurement_device_type  'Synchrotron X-ray'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.7121
_exptl_absorpt_coefficient_mu    3.975
_exptl_crystal_density_diffrn    3.109
_exptl_crystal_F_000             744
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.012
_pd_meas_2theta_range_max        41.566
_pd_meas_2theta_range_min        0.006
_pd_meas_number_of_points        3358
_pd_proc_2theta_range_inc        0.012
_pd_proc_2theta_range_max        35.227
_pd_proc_2theta_range_min        2.581
_pd_proc_ls_background_function
'Manual background combined with 7 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0296
_pd_proc_ls_prof_wR_expected     0.0009
_pd_proc_ls_prof_wR_factor       0.0432
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.47
_refine_ls_goodness_of_fit_all   47.14
_refine_ls_number_constraints    5
_refine_ls_number_parameters     51
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.0443
_refine_ls_shift/su_mean         0.0103
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0630
_refine_ls_wR_factor_gt          0.0630
_cod_data_source_file            ja7b12644_si_005.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        823.83(11)
_cod_original_sg_symbol_Hall     '-P -2xab;-2yc;-2zabc'
_cod_original_formula_sum        'F1 Fe1 Na1 O4 P1'
_cod_database_code               4127196