A transition metal oxofluoride offering advantages in electrocatalysis and potential use in applications.
Svengren, H.; Torapava, N.; Athanassiadis, I.; Ali, S. I.; Johnsson, M.; Faraday discussions 188 (2016) 481–498; doi:10.1039/c5fd00169b

data_1540587
_publ_section_title
;
 A transition metal oxofluoride offering advantages in electrocatalysis
 and potential use in applications.
;
_journal_name_full               'Faraday discussions'
_journal_page_first              481
_journal_page_last               498
_journal_paper_doi               10.1039/c5fd00169b
_journal_volume                  188
_journal_year                    2016
_chemical_formula_moiety         'Co2.581 F6 Mn0.419 O6 Sb4'
_chemical_formula_structural     'Co2.581 F6 Mn0.419 O6 Sb4'
_chemical_formula_sum            'Co2.581 F6 Mn0.419 O6 Sb4'
_chemical_formula_weight         872.1
_chemical_name_systematic        ' ?'
_space_group_IT_number           217
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.18090(10)
_cell_length_b                   8.18090(10)
_cell_length_c                   8.18090(10)
_cell_measurement_temperature    293
_cell_volume                     547.524(12)
_diffrn_ambient_temperature      293
_diffrn_detector                 Photon100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5268
_diffrn_reflns_theta_full        57.62
_diffrn_reflns_theta_max         57.62
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    14.1
_exptl_absorpt_correction_T_max  0.7513
_exptl_absorpt_correction_T_min  0.5855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Numerical absorption correction'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    5.2899
_exptl_crystal_description       Cubic-shaped
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.83
_refine_diff_density_min         -1.22
_refine_ls_abs_structure_details
'  337 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.99
_refine_ls_goodness_of_fit_ref   1.98
_refine_ls_number_constraints    3
_refine_ls_number_parameters     13
_refine_ls_number_reflns         759
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0293
_refine_ls_wR_factor_ref         0.0294
_reflns_number_gt                750
_reflns_number_total             759
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c5fd00169b2.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
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1540587.cif.
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_cod_database_code               1540587