#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000413.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_4000413
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm049346p
_journal_year                    2004
_chemical_formula_structural     'F240 Fe80 K42'
_chemical_formula_sum            'F30 Fe10 K5.24'
_chemical_formula_weight         1333.52
_space_group_IT_number           40
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'B 2 -2b'
_symmetry_space_group_name_H-M   'B b m 2'
_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            8
_cell_length_a                   35.730(3)
_cell_length_b                   17.872(1)
_cell_length_c                   7.9030(6)
_cell_measurement_reflns_used    807
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      5.1
_cell_volume                     5046.6(7)
_computing_cell_refinement
'SMART Program Package (Bruker AXS Inc., 1998)'
_computing_data_collection
'SMART Program Package (Bruker AXS Inc., 1998)'
_computing_data_reduction
'SAINT Program Package (Bruker AXS Inc., 1998)'
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14349
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    6.650
_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    3.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5037
_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   0.45(2)
_refine_ls_extinction_coef       0.000061(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.746
_refine_ls_goodness_of_fit_obs   1.035
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         4281
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.826
_refine_ls_restrained_S_obs      1.035
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_obs          0.0225
_refine_ls_shift/esd_max         0.985
_refine_ls_shift/esd_mean        0.168
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0311P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0758
_refine_ls_wR_factor_obs         0.0506
_reflns_number_observed          1826
_reflns_number_total             5333
_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^)+(0.0311P)^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^)+(0.0311P)^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      Bbm2
_cod_database_code               4000413
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -x,y+1/2,z
4 x,-y+1/2,z
5 x+1/2,y,z+1/2
6 -x+1/2,-y,z+1/2
7 -x+1/2,y+1/2,z+1/2
8 x+1/2,-y+1/2,z+1/2
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 0.42827(5) 0.06898(10) 0.2917(3) 0.0132(4) Uani 1 d . .
Fe2 Fe 0.17835(5) -0.06873(10) 0.2920(3) 0.0124(4) Uani 1 d . .
Fe3 Fe 0.32149(5) 0.06874(10) 0.2924(3) 0.0108(4) Uani 1 d . .
Fe4 Fe 0.07141(5) -0.06898(10) 0.2918(3) 0.0110(4) Uani 1 d . .
Fe5 Fe 0.21552(5) 0.14289(10) 0.2904(2) 0.0097(4) Uani 1 d . .
Fe6 Fe 0.03458(5) 0.14335(10) 0.2927(2) 0.0134(4) Uani 1 d . .
Fe7 Fe 0.46550(5) -0.14310(10) 0.2912(2) 0.0121(4) Uani 1 d . .
Fe8 Fe 0.28429(5) -0.14294(11) 0.2916(2) 0.0122(4) Uani 1 d . .
Fe9 Fe 0.12471(8) -0.2500 0.2919(4) 0.0114(5) Uani 1 d S .
Fe10 Fe 0.37497(8) 0.2500 0.2916(4) 0.0120(5) Uani 1 d S .
Fe11 Fe 0.37475(8) -0.2500 0.2931(4) 0.0113(5) Uani 1 d S .
Fe12 Fe 0.12528(8) 0.2500 0.2926(4) 0.0124(5) Uani 1 d S .
K1 K 0.0000 0.0000 0.0410(12) 0.0131(13) Uani 0.580(7) d SP .
K2 K 0.5000 0.0000 0.0412(13) 0.0124(13) Uani 0.569(7) d SP .
K3 K 0.28759(8) 0.2500 0.0388(9) 0.0339(9) Uani 1 d S .
K4 K 0.29009(8) 0.2500 0.5406(10) 0.0440(10) Uani 1 d S .
K5 K 0.53869(9) -0.2500 0.5394(10) 0.0395(9) Uani 1 d S .
K6 K -0.03852(9) 0.2500 0.5417(10) 0.0419(9) Uani 1 d S .
K7 K 0.24999(5) 0.00007(11) 0.0414(11) 0.0221(11) Uani 0.669(6) d P .
K8 K 0.37762(8) -0.07686(7) 0.5407(7) 0.0376(4) Uani 1 d . .
K9 K 0.12842(9) 0.07939(8) 0.5408(7) 0.0393(4) Uani 1 d . .
F1 F 0.0148(3) 0.2500 0.2775(17) 0.030(3) Uani 1 d S .
F2 F 0.2360(3) 0.2500 0.2984(16) 0.027(3) Uani 1 d S .
F3 F 0.2665(3) -0.2500 0.2758(16) 0.021(3) Uani 1 d S .
F4 F 0.4835(3) -0.2500 0.2977(16) 0.017(2) Uani 1 d S .
F5 F 0.1970(2) 0.0361(4) 0.2733(12) 0.032(2) Uani 1 d . .
F6 F 0.0534(2) 0.0360(5) 0.3024(13) 0.034(2) Uani 1 d . .
F7 F 0.2677(2) 0.1061(4) 0.2969(12) 0.026(2) Uani 1 d . .
F8 F 0.4460(2) -0.0369(4) 0.2739(12) 0.027(2) Uani 1 d . .
F9 F 0.4809(2) 0.1074(5) 0.3041(12) 0.030(2) Uani 1 d . .
F10 F 0.0188(2) -0.1065(5) 0.2729(12) 0.029(2) Uani 1 d . .
F11 F 0.3023(2) -0.0366(4) 0.2960(12) 0.030(2) Uani 1 d . .
F12 F 0.2327(2) -0.1075(5) 0.2709(12) 0.034(2) Uani 1 d . .
F13 F 0.1254(2) -0.0301(3) 0.2979(13) 0.023(2) Uani 1 d . .
F14 F 0.3752(2) 0.0313(4) 0.2791(12) 0.024(2) Uani 1 d . .
F15 F 0.0891(2) 0.1664(5) 0.3076(12) 0.031(2) Uani 1 d . .
F16 F 0.3382(2) -0.1712(5) 0.3099(13) 0.031(2) Uani 1 d . .
F17 F 0.1624(2) 0.1697(5) 0.2728(13) 0.031(2) Uani 1 d . .
F18 F 0.4119(2) -0.1695(4) 0.2698(12) 0.032(2) Uani 1 d . .
F19 F 0.4158(2) 0.1771(4) 0.3005(11) 0.024(2) Uani 1 d . .
F20 F 0.1658(2) -0.1760(5) 0.3000(14) 0.039(2) Uani 1 d . .
F21 F 0.3348(2) 0.1750(4) 0.2707(13) 0.032(2) Uani 1 d . .
F22 F 0.0855(2) -0.1759(5) 0.2721(12) 0.038(3) Uani 1 d . .
F23 F 0.47223(12) -0.1479(2) 0.0387(14) 0.0257(12) Uani 1 d . .
F24 F 0.22177(13) 0.1453(3) 0.0350(15) 0.0316(13) Uani 1 d . .
F25 F 0.31905(13) 0.0612(3) 0.0373(15) 0.0318(14) Uani 1 d . .
F26 F 0.43098(13) 0.0774(3) 0.0372(15) 0.0319(13) Uani 1 d . .
F27 F 0.3795(2) 0.2500 0.0374(22) 0.043(2) Uani 1 d S .
F28 F 0.1201(2) 0.2500 0.0320(22) 0.045(2) Uani 1 d S .
F29 F 0.32484(14) 0.0697(3) 0.5347(15) 0.037(2) Uani 1 d . .
F30 F 0.42701(13) 0.0576(3) 0.5341(15) 0.0281(13) Uani 1 d . .
F31 F 0.21149(13) 0.1375(2) 0.5369(14) 0.0288(13) Uani 1 d . .
F32 F 0.46147(14) -0.1395(3) 0.5307(16) 0.0349(15) Uani 1 d . .
F33 F 0.3692(2) 0.2500 0.5429(21) 0.034(2) Uani 1 d S .
F34 F 0.13200(13) 0.2500 0.5378(19) 0.0267(14) Uani 1 d S .
