Charge order and tilt modulation in multiferroic K~x~M^2+~x~M^3+~1-x~F~3~ (0.4<x<0.6) transition metal fluorides with tetragonal tungsten bronze structure
Fabbrici, Simone; Montanari, Erica; Righi, Lara; Calestani, Gianluca; Migliori, Andrea; Chemistry of Materials  (2004) –; doi:10.1021/cm049346p

data_4000412
_publ_section_title
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Charge order and tilt modulation in multiferroic K~x~M^2+~x~M^3+~1-x~F~3~
(0.4<x<0.6) transition metal fluorides with tetragonal tungsten bronze structure
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_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm049346p
_journal_year                    2004
_chemical_formula_moiety         '2(F15 Fe5), 4(K), 5(K0.25)'
_chemical_formula_structural     'F30 Fe10 K5.25'
_chemical_formula_sum            'F30 Fe10 K5.25'
_chemical_formula_weight         1333.78
_space_group_IT_number           100
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2ab'
_symmetry_space_group_name_H-M   'P 4 b m'
_atom_sites_solution_hydrogens   ?
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   12.6340(10)
_cell_length_b                   12.6340(10)
_cell_length_c                   3.9515(3)
_cell_measurement_reflns_used    330
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      5.1
_cell_volume                     630.73(9)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Bruker AXS 100 CCD'
_diffrn_measurement_method       '/f and /w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            5162
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    6.652
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.5112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             629.8
_exptl_crystal_size_max          .113
_exptl_crystal_size_mid          .064
_exptl_crystal_size_min          .048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(5)
_refine_ls_extinction_coef       0.0022(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.000
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         747
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.996
_refine_ls_restrained_S_obs      1.049
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_obs          0.0215
_refine_ls_shift/esd_max         1.795
_refine_ls_shift/esd_mean        0.353
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0515
_refine_ls_wR_factor_obs         0.0497
_reflns_number_observed          642
_reflns_number_total             753
_reflns_observed_criterion       I>2sigma(I)
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      P4bm
_cod_database_code               4000412