Synthesis by Thermal Decomposition of Two Iron Hydroxyfluorides: Structural Effects of Li Insertion
Lemoine, Kévin; Zhang, Leiting; Dambournet, Damien; Grenèche, Jean-Marc; Hémon-Ribaud, Annie; Leblanc, Marc; Borkiewicz, Olaf J.; Tarascon, Jean-Marie; Maisonneuve, Vincent; Lhoste, Jérôme; Chemistry of Materials 31 (2019) 4246–; doi:10.1021/acs.chemmater.9b01252

data_4002923
_publ_section_title
;
 Synthesis by Thermal Decomposition of Two Iron Hydroxyfluorides:
 Structural Effects of Li Insertion
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4246
_journal_paper_doi               10.1021/acs.chemmater.9b01252
_journal_volume                  31
_journal_year                    2019
_chemical_formula_sum            'F2.5 Fe O'
_chemical_formula_weight         119.356
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   10.3562(4)
_cell_length_b                   10.3562(4)
_cell_length_c                   10.3562(4)
_cell_measurement_temperature    296
_cell_volume                     1110.71(7)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  'Panalytical XPERT-PRO'
_diffrn_radiation_type           'Co K\a'
_diffrn_radiation_wavelength     1.789010
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Co
_exptl_crystal_colour            'light brown'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.016711
_pd_meas_2theta_range_max        139.99161
_pd_meas_2theta_range_min        10.01136
_pd_meas_number_of_points        7779
_pd_proc_2theta_range_inc        0.016711
_pd_proc_2theta_range_max        139.9849
_pd_proc_2theta_range_min        10.0046
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.1916
_pd_proc_ls_prof_wR_expected     1.0041
_pd_proc_ls_prof_wR_factor       3.6168
_pd_proc_wavelength              1.789190
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.6021
_refine_ls_number_parameters     55
_refine_ls_number_reflns         100
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.3912
_cod_data_source_file            cm9b01252_si_004.cif
_cod_data_source_block           pyr_FeF2.5(OH)0.5.0.5H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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 

 Adding full bibliography for 4002922--4002923.cif.
;
_cod_original_cell_volume        1110.73(8)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4002923
_pd_proc_ls_prof_cr_factor       18.9912
_pd_proc_ls_prof_cwr_factor      13.6047
_pd_proc_ls_prof_cwr_expected    3.7768
_pd_proc_ls_prof_chi2            12.9755
_pd_proc_ls_prof_echi2           14.5283