K4Fe3F12: An Fe(2+)/Fe(3+) Charge-Ordered, Ferrimagnetic Fluoride with a Cation-Deficient, Layered Perovskite Structure.
Kim, Sun Woo; Zhang, Ronghuan; Halasyamani, P. Shiv; Hayward, Michael A.; Inorganic chemistry 54 (2015) 6647–6652; doi:10.1021/acs.inorgchem.5b01006

data_4343400
_publ_section_title
;
 K4Fe3F12: An Fe(2+)/Fe(3+) Charge-Ordered, Ferrimagnetic Fluoride with a
 Cation-Deficient, Layered Perovskite Structure.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6647
_journal_page_last               6652
_journal_paper_doi               10.1021/acs.inorgchem.5b01006
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'F12 Fe3 K4'
_chemical_formula_weight         551.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   5.7649(9)
_cell_length_b                   5.7649(9)
_cell_length_c                   28.086(9)
_cell_measurement_reflns_used    1408
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.97
_cell_measurement_theta_min      2.18
_cell_volume                     808.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Siemens area detector diffractometer'
_diffrn_measurement_method       omega_scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            1408
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    5.674
_exptl_absorpt_correction_T_max  0.579
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'north et al., 1968'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+0.8062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0576
_reflns_number_gt                270
_reflns_number_total             304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01006_si_002.cif
_cod_data_source_block           r-3m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/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.

'_exptl_absorpt_correction_type' value 'Psi-Scan' changed to
'psi-scan' according to
/usr/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343400.cif.
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4343400