#------------------------------------------------------------------------------
#$Date: 2016-03-21 00:21:50 +0100 (lun 21 de mar de 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000412.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000412
loop_
_publ_author_name
'Fabbrici, Simone'
'Montanari, Erica'
'Righi, Lara'
'Calestani, Gianluca'
'Migliori, Andrea'
_publ_section_title
;
Charge order and tilt modulation in multiferroic KₓM^2+ₓM^3+₁₋ₓF₃
(0.4<x<0.6) transition metal fluorides with tetragonal tungsten bronze structure
;
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0315P)²+0.0000P] where P=(Fo²+2Fc²)/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
;
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 
;
_cod_original_sg_symbol_H-M      P4bm
_cod_database_code               4000412
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -y,x,z
4 y,-x,z
5 -x+1/2,y+1/2,z
6 x+1/2,-y+1/2,z
7 y+1/2,x+1/2,z
8 -y+1/2,-x+1/2,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0114(2) 0.0114(2) 0.0126(4) 0.000 0.000 -0.0003(3)
Fe2 0.0125(2) 0.0112(2) 0.0121(2) -0.0007(13) 0.000(2) 0.00048(13)
K1 0.0511(4) 0.0511(4) 0.0218(6) -0.002(2) 0.002(2) 0.0262(5)
K2 0.0172(7) 0.0172(7) 0.0175(10) 0.000 0.000 0.000
F1 0.0326(10) 0.0188(8) 0.0503(14) 0.004(4) -0.008(5) -0.0039(7)
F2 0.0215(7) 0.0215(7) 0.032(2) 0.002(4) -0.002(4) -0.0016(9)
F3 0.0149(8) 0.0377(10) 0.061(2) -0.016(4) -0.004(4) 0.0020(8)
F4 0.071(2) 0.071(2) 0.015(3) 0.000 0.000 -0.003(2)
F5 0.0432(11) 0.0748(15) 0.009(2) 0.002(4) -0.003(4) -0.0197(9)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.5000 0.0000 0.4988(10) 0.0118(2) Uani 1 d S .
Fe2 Fe 0.21199(3) 0.07421(2) 0.50003(2) 0.01193(14) Uani 1 d . .
K1 K 0.17231(5) 0.32769(5) -0.0007(18) 0.0413(3) Uani 1 d S .
K2 K 0.0000 0.0000 0.0036(29) 0.0173(5) Uani 0.625(4) d SP .
F1 F 0.14322(14) -0.07018(12) 0.4883(29) 0.0339(5) Uani 1 d . .
F2 F 0.28080(12) 0.21920(12) 0.4942(39) 0.0251(6) Uani 1 d S .
F3 F 0.34563(13) -0.00673(15) 0.4887(27) 0.0380(7) Uani 1 d . .
F4 F 0.5000 0.0000 -0.0175(73) 0.0523(12) Uani 1 d S .
F5 F 0.2090(2) 0.0766(2) -0.0165(44) 0.0423(9) Uani 1 d . .
