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_4002922
_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            'F2.667 Fe O0.55'
_chemical_formula_weight         115.30
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_formula_units_Z            6
_cell_length_a                   7.3957(3)
_cell_length_b                   7.3957(3)
_cell_length_c                   7.5452(3)
_cell_measurement_temperature    296
_cell_volume                     357.40(2)
_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        139.9695
_pd_proc_2theta_range_min        9.9892
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        1.2650
_pd_proc_ls_prof_wR_expected     0.9117
_pd_proc_ls_prof_wR_factor       1.7156
_pd_proc_wavelength              1.789190
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.8818
_refine_ls_number_parameters     55
_refine_ls_number_reflns         346
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.8247
_cod_data_source_file            cm9b01252_si_002.cif
_cod_data_source_block           HTB_FeF2.66(OH)0.34.(H2O)0.21'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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        357.41(3)
_cod_original_formula_sum        'F2.667 Fe1 O0.55'
_cod_database_code               4002922
_pd_proc_ls_prof_cr_factor       23.4354
_pd_proc_ls_prof_cwr_factor      12.9881
_pd_proc_ls_prof_cwr_expected    6.9020
_pd_proc_ls_prof_chi2            3.5412
_pd_proc_ls_prof_echi2           3.7029