# Supplementary Material (ESI) for Chemical Science
# This journal is (c) The Royal Society of Chemistry 2011
data_global
_journal_coden_Cambridge 1475
loop_
_publ_author_name
'Claridge, John'
'Bacsa, John'
'Ganin, Alexey'
'Christensen, Kirsten'
'Takabayashi, Yasuhiro'
'Prassides, Kosmas'
'Rosseinsky, Matthew'
_publ_contact_author_name 'Claridge, John'
_publ_contact_author_email j.b.claridge@liv.ac.uk
_publ_section_title
;
Cation vacancy order in the K0.8+xFe1.6-ySe2 system:
five-fold cell expansion accommodates 20% tetrahedral vacancies
;
data_I19-KEC
_database_code_depnum_ccdc_archive 'CCDC 811549'
#TrackingRef '- I19-KEC.cif'
_audit_update_record
;
2011-02-01 # Formatted by publCIF
;
_audit_creation_date
;
'Mon Jan 31 12:35:54 2011'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_solution unknown
_computing_structure_refinement ?
_computing_molecular_graphics unknown
_computing_publication_material ?
_cell_length_a 8.7653(2)
_cell_length_b 8.7653(2)
_cell_length_c 13.8811(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1066.49(5)
_cell_formula_units_Z 1
_cell_measurement_reflns_used 2877
_cell_measurement_theta_min 1.74
_cell_measurement_theta_max 32.09
_cell_oxdiff_length_a 19.5995(7)
_cell_oxdiff_length_b 19.6040(6)
_cell_oxdiff_length_c 13.8790(5)
_cell_oxdiff_angle_alpha 90.000(3)
_cell_oxdiff_angle_beta 89.993(3)
_cell_oxdiff_angle_gamma 90.022(3)
_cell_oxdiff_volume 5332.7(3)
_cell_oxdiff_measurement_reflns_used 2897
_exptl_absorpt_correction_T_min 0.642
_exptl_absorpt_correction_T_max 1
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_radiation_wavelength 0.6889
_diffrn_radiation_type synchrotron
_diffrn_radiation_source synchrotron
_diffrn_radiation_monochromator synchrotron
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_reflns_number 21490
_diffrn_reflns_av_R_equivalents 0.1127
_diffrn_reflns_av_sigmaI/netI 0.0828
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_theta_min 2.66
_diffrn_reflns_theta_max 32.03
_diffrn_orient_matrix_UB_11 0.0041057000
_diffrn_orient_matrix_UB_12 -0.0319610000
_diffrn_orient_matrix_UB_13 -0.0197970000
_diffrn_orient_matrix_UB_21 0.0080391000
_diffrn_orient_matrix_UB_22 -0.0128635000
_diffrn_orient_matrix_UB_23 0.0447712000
_diffrn_orient_matrix_UB_31 -0.0339700000
_diffrn_orient_matrix_UB_32 -0.0069212000
_diffrn_orient_matrix_UB_33 0.0082084000
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
1 omega -60.00 114.90 0.3000 0.3000
omega____ theta____ kappa____ phi______ frames
- 30.0000 0.0000 0.0000 583
#__ type_ start__ end____ width___ exp.time_
2 omega -60.00 60.00 0.3000 0.3000
omega____ theta____ kappa____ phi______ frames
- 30.0000 -50.0000 0.0000 400
#__ type_ start__ end____ width___ exp.time_
3 omega -60.00 60.00 0.3000 0.3000
omega____ theta____ kappa____ phi______ frames
- 30.0000 -50.0000 120.0000 400
#__ type_ start__ end____ width___ exp.time_
4 omega -60.00 60.00 0.3000 0.3000
omega____ theta____ kappa____ phi______ frames
- 30.0000 -50.0000 240.0000 400
#__ type_ start__ end____ width___ exp.time_
5 omega -10.00 109.82 0.3003 0.3000
omega____ theta____ kappa____ phi______ frames
- 30.0000 50.0000 0.0000 399
#__ type_ start__ end____ width___ exp.time_
6 omega -10.00 109.82 0.3003 0.3000
omega____ theta____ kappa____ phi______ frames
- 30.0000 50.0000 120.0000 399
#__ type_ start__ end____ width___ exp.time_
7 omega -10.00 109.82 0.3003 0.3000
omega____ theta____ kappa____ phi______ frames
- 30.0000 50.0000 240.0000 399
;
_diffrn_measurement_method '\w scans'
_symmetry_space_group_name_H-M 'I 4/m'
_symmetry_cell_setting tetragonal
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_theta 25.50
_reflns_odcompleteness_iscentric 1
_publ_section_title_footnote .
_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus, L. (2006). Jana2006. Structure
Determination Software Programs. Institute of Physics, Praha, Czech Republic.
Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786--790.
# enable this reference if Diamond ver. 2 was used for visualization
#Brandenburg, K. (1999). DIAMOND. Version. 2.1c. #Crystal Impact GbR,
Bonn, Germany.
# enable this reference if Diamond ver. 3 was used for visualization
#Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3. #Crystal Impact
GbR, Postfach 1251, D-53002 Bonn, Germany.
# enable this reference if SIR97 was used for solving of the structure
#Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C.,
#Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997).
#SIR97. A Package for Crystal Structure Solution by Direct Methods #and
Refinement, Bari, Rome, Italy.
# use this reference if SIR2002 was used for solving of the structure
#Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C.,
#Polidori, G., Spagna, R. #SIR2002: the program, J. Appl. Cryst,
(2003). 36, 1103.
# enable this reference if bond valences were calculated #Brown, I. D. (1996).
J. Appl. Cryst. 29, 479--480.
# enable this reference if X-SHAPE wase used for crystal shape
refinement #Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.
# enable this reference if Flack coefficient was refined #Flack, H. D. (1983).
Acta Cryst. A39, 876--881.
;
_chemical_formula_sum 'Fe15.631 K8.622 Se20'
_chemical_formula_weight 2789.2
_chemical_absolute_configuration .
_symmetry_space_group_name_Hall '-I 4'
_symmetry_Int_Tables_number 87
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,-y,-z
6 x,y,-z
7 y,-x,-z
8 -y,x,-z
9 x+1/2,y+1/2,z+1/2
10 -x+1/2,-y+1/2,z+1/2
11 -y+1/2,x+1/2,z+1/2
12 y+1/2,-x+1/2,z+1/2
13 -x+1/2,-y+1/2,-z+1/2
14 x+1/2,y+1/2,-z+1/2
15 y+1/2,-x+1/2,-z+1/2
16 -y+1/2,x+1/2,-z+1/2
loop_
_jana_cell_twin_matrix_id
_jana_cell_twin_volume_fraction
_jana_cell_twin_matrix_1_1
_jana_cell_twin_matrix_1_2
_jana_cell_twin_matrix_1_3
_jana_cell_twin_matrix_2_1
_jana_cell_twin_matrix_2_2
_jana_cell_twin_matrix_2_3
_jana_cell_twin_matrix_3_1
_jana_cell_twin_matrix_3_2
_jana_cell_twin_matrix_3_3
1 0.4852(17) 1 0 0 0 1 0 0 0 1
2 0.5148(17) -0.6 -0.8 0 -0.8 0.6 0 0 0 -1
_exptl_crystal_density_diffrn 4.3415
_exptl_crystal_F_000 1250
_exptl_absorpt_coefficient_mu 21.027
_cell_measurement_temperature 90
_diffrn_ambient_temperature 293
_diffrn_measurement_device 'four-cycle diffractometer'
_diffrn_reflns_theta_full 31.86
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.96
_reflns_number_total 21490
_reflns_number_gt 5005
_reflns_threshold_expression I>3\s(I)
_refine_ls_R_factor_gt 0.0572
_refine_ls_wR_factor_gt 0.0688
_refine_ls_R_factor_all 0.1508
_refine_ls_wR_factor_ref 0.0937
_refine_ls_goodness_of_fit_ref 1.13
_refine_ls_goodness_of_fit_gt 1.69
_refine_ls_number_reflns 21490
_refine_ls_number_parameters 36
_refine_ls_weighting_scheme sigma
_refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_shift/su_max 0.0042
_refine_ls_shift/su_mean 0.0010
_refine_diff_density_max 2.58
_refine_diff_density_min -2.20
_refine_ls_extinction_method none
_refine_ls_number_constraints 0
_refine_ls_number_restraints 0
_refine_ls_structure_factor_coef F
_refine_ls_extinction_coef ?
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
K 0.1938 0.2385 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 8.2186
12.7949 7.4398 0.7748 1.0519 213.186996 0.8659 41.684101 1.4228
Se -0.0102 2.1192 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
17.000601 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.816299 2.8409
Fe 0.3436 0.8063 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.880501 1.0369
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.5 0.5 0 Uani 0.0159(4) 2 0.855(5) d . . .
K2 K 0.30560(9) 0.90051(9) 0 Uani 0.0198(3) 8 0.864(3) d . . .
Fe1 Fe 0.30216(4) 0.40718(4) 0.24756(3) Uani 0.01612(11) 16 0.9202(18) d . . .
Fe2 Fe 0.5 0 0.25 Uiso 0.0323(12) 4 0.227(3) d . . .
Se1 Se 0 0 0.13810(4) Uani 0.01709(11) 4 1 d . . .
Se2 Se 0.39173(3) 0.20011(3) 0.144098(18) Uani 0.01743(8) 16 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K1 K 0.0143(6) 0.0143(6) 0.0193(8) 0 0 0
K2 K 0.0152(4) 0.0156(4) 0.0286(5) 0.0010(3) 0 0
Fe1 Fe 0.01149(19) 0.01038(18) 0.0265(2) 0.00070(13) 0.00007(13) -0.00038(14)
Se1 Se 0.01174(14) 0.01174(14) 0.0278(2) 0 0 0
Se2 Se 0.01300(12) 0.01282(13) 0.02647(14) -0.00023(9) -0.00041(8) -0.00128(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K1 Se2 . . 3.4367(3) yes
K1 Se2 . 2_665 3.4367(3) yes
K1 Se2 . 3_655 3.4367(3) yes
K1 Se2 . 4_565 3.4367(3) yes
K1 Se2 . 5_665 3.4367(3) yes
K1 Se2 . 6_555 3.4367(3) yes
K1 Se2 . 7_565 3.4367(3) yes
K1 Se2 . 8_655 3.4367(3) yes
K2 Se1 . 1_565 3.4074(7) yes
K2 Se1 . 5_565 3.4074(7) yes
K2 Se2 . 1_565 3.3864(7) yes
K2 Se2 . 2_665 3.4376(7) yes
K2 Se2 . 4_565 3.3790(7) yes
K2 Se2 . 5_665 3.4376(7) yes
K2 Se2 . 6_565 3.3864(7) yes
K2 Se2 . 7_565 3.3790(7) yes
Fe1 Fe1 . 3_655 2.7089(5) yes
Fe1 Fe1 . 4_565 2.7089(5) yes
Fe1 Fe1 . 13_555 2.9041(5) yes
Fe1 Fe2 . 3_555 2.7709(4) yes
Fe1 Se1 . 13_555 2.4877(5) yes
Fe1 Se2 . . 2.4440(4) yes
Fe1 Se2 . 4_565 2.4432(4) yes
Fe1 Se2 . 13_555 2.4566(4) yes
Fe2 Se2 . . 2.4776(3) yes
Fe2 Se2 . 2_655 2.4776(3) yes
Fe2 Se2 . 15_555 2.4776(3) yes
Fe2 Se2 . 16_545 2.4776(3) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Se2 K1 Se2 . . 2_665 108.815(6) yes
Se2 K1 Se2 . . 3_655 70.199(6) yes
Se2 K1 Se2 . . 4_565 70.199(6) yes
Se2 K1 Se2 . . 5_665 180.0(5) yes
Se2 K1 Se2 . . 6_555 71.185(6) yes
Se2 K1 Se2 . . 7_565 109.801(6) yes
Se2 K1 Se2 . . 8_655 109.801(6) yes
Se2 K1 Se2 2_665 . 3_655 70.199(6) yes
Se2 K1 Se2 2_665 . 4_565 70.199(6) yes
Se2 K1 Se2 2_665 . 5_665 71.185(6) yes
Se2 K1 Se2 2_665 . 6_555 180.0(5) yes
Se2 K1 Se2 2_665 . 7_565 109.801(6) yes
Se2 K1 Se2 2_665 . 8_655 109.801(6) yes
Se2 K1 Se2 3_655 . 4_565 108.815(6) yes
Se2 K1 Se2 3_655 . 5_665 109.801(6) yes
Se2 K1 Se2 3_655 . 6_555 109.801(6) yes
Se2 K1 Se2 3_655 . 7_565 180.0(5) yes
Se2 K1 Se2 3_655 . 8_655 71.185(6) yes
Se2 K1 Se2 4_565 . 5_665 109.801(6) yes
Se2 K1 Se2 4_565 . 6_555 109.801(6) yes
Se2 K1 Se2 4_565 . 7_565 71.185(6) yes
Se2 K1 Se2 4_565 . 8_655 180.0(5) yes
Se2 K1 Se2 5_665 . 6_555 108.815(6) yes
Se2 K1 Se2 5_665 . 7_565 70.199(6) yes
Se2 K1 Se2 5_665 . 8_655 70.199(6) yes
Se2 K1 Se2 6_555 . 7_565 70.199(6) yes
Se2 K1 Se2 6_555 . 8_655 70.199(6) yes
Se2 K1 Se2 7_565 . 8_655 108.815(6) yes
Se1 K2 Se1 1_565 . 5_565 68.469(18) yes
Se1 K2 Se2 1_565 . 1_565 69.175(12) yes
Se1 K2 Se2 1_565 . 2_665 110.182(8) yes
Se1 K2 Se2 1_565 . 4_565 69.261(12) yes
Se1 K2 Se2 1_565 . 5_665 178.621(18) yes
Se1 K2 Se2 1_565 . 6_565 108.00(2) yes
Se1 K2 Se2 1_565 . 7_565 108.18(2) yes
Se1 K2 Se2 5_565 . 1_565 108.00(2) yes
Se1 K2 Se2 5_565 . 2_665 178.621(18) yes
Se1 K2 Se2 5_565 . 4_565 108.18(2) yes
Se1 K2 Se2 5_565 . 5_665 110.182(8) yes
Se1 K2 Se2 5_565 . 6_565 69.175(12) yes
Se1 K2 Se2 5_565 . 7_565 69.261(12) yes
Se2 K2 Se2 1_565 . 2_665 71.531(12) yes
Se2 K2 Se2 1_565 . 4_565 107.413(6) yes
Se2 K2 Se2 1_565 . 5_665 111.75(2) yes
Se2 K2 Se2 1_565 . 6_565 72.409(17) yes
Se2 K2 Se2 1_565 . 7_565 176.93(3) yes
Se2 K2 Se2 2_665 . 4_565 70.867(12) yes
Se2 K2 Se2 2_665 . 5_665 71.165(17) yes
Se2 K2 Se2 2_665 . 6_565 111.75(2) yes
Se2 K2 Se2 2_665 . 7_565 111.17(2) yes
Se2 K2 Se2 4_565 . 5_665 111.17(2) yes
Se2 K2 Se2 4_565 . 6_565 176.93(3) yes
Se2 K2 Se2 4_565 . 7_565 72.593(17) yes
Se2 K2 Se2 5_665 . 6_565 71.531(12) yes
Se2 K2 Se2 5_665 . 7_565 70.867(12) yes
Se2 K2 Se2 6_565 . 7_565 107.413(6) yes
Fe1 Fe1 Fe1 3_655 . 4_565 90.000(15) yes
Fe1 Fe1 Fe1 3_655 . 13_555 88.493(14) yes
Fe1 Fe1 Fe2 3_655 . 3_555 177.123(16) yes
Fe1 Fe1 Se1 3_655 . 13_555 57.012(12) yes
Fe1 Fe1 Se2 3_655 . . 56.324(12) yes
Fe1 Fe1 Se2 3_655 . 4_565 126.120(17) yes
Fe1 Fe1 Se2 3_655 . 13_555 121.370(17) yes
Fe1 Fe1 Fe1 4_565 . 13_555 177.983(18) yes
Fe1 Fe1 Fe2 4_565 . 3_555 92.790(13) yes
Fe1 Fe1 Se1 4_565 . 13_555 57.012(12) yes
Fe1 Fe1 Se2 4_565 . . 126.106(17) yes
Fe1 Fe1 Se2 4_565 . 4_565 56.353(12) yes
Fe1 Fe1 Se2 4_565 . 13_555 126.524(17) yes
Fe1 Fe1 Fe2 13_555 . 3_555 88.701(12) yes
Fe1 Fe1 Se1 13_555 . 13_555 120.990(16) yes
Fe1 Fe1 Se2 13_555 . . 53.859(11) yes
Fe1 Fe1 Se2 13_555 . 4_565 125.660(16) yes
Fe1 Fe1 Se2 13_555 . 13_555 53.459(11) yes
Fe2 Fe1 Se1 3_555 . 13_555 124.227(15) yes
Fe2 Fe1 Se2 3_555 . . 122.162(15) yes
Fe2 Fe1 Se2 3_555 . 4_565 56.319(9) yes
Fe2 Fe1 Se2 3_555 . 13_555 56.195(9) yes
Se1 Fe1 Se2 13_555 . . 113.195(15) yes
Se1 Fe1 Se2 13_555 . 4_565 113.224(15) yes
Se1 Fe1 Se2 13_555 . 13_555 102.524(17) yes
Se2 Fe1 Se2 . . 4_565 107.938(16) yes
Se2 Fe1 Se2 . . 13_555 107.318(15) yes
Se2 Fe1 Se2 4_565 . 13_555 112.505(15) yes
Fe1 Fe2 Fe1 3_655 . 4_555 178.596(11) yes
Fe1 Fe2 Fe1 3_655 . 13_555 90.009(10) yes
Fe1 Fe2 Fe1 3_655 . 14_545 90.009(10) yes
Fe1 Fe2 Se2 3_655 . . 55.144(9) yes
Fe1 Fe2 Se2 3_655 . 2_655 123.848(9) yes
Fe1 Fe2 Se2 3_655 . 15_555 55.478(9) yes
Fe1 Fe2 Se2 3_655 . 16_545 125.539(9) yes
Fe1 Fe2 Fe1 4_555 . 13_555 90.009(10) yes
Fe1 Fe2 Fe1 4_555 . 14_545 90.009(10) yes
Fe1 Fe2 Se2 4_555 . . 123.848(9) yes
Fe1 Fe2 Se2 4_555 . 2_655 55.144(9) yes
Fe1 Fe2 Se2 4_555 . 15_555 125.539(9) yes
Fe1 Fe2 Se2 4_555 . 16_545 55.478(9) yes
Fe1 Fe2 Fe1 13_555 . 14_545 178.596(11) yes
Fe1 Fe2 Se2 13_555 . . 55.478(9) yes
Fe1 Fe2 Se2 13_555 . 2_655 125.539(9) yes
Fe1 Fe2 Se2 13_555 . 15_555 123.848(9) yes
Fe1 Fe2 Se2 13_555 . 16_545 55.144(9) yes
Fe1 Fe2 Se2 14_545 . . 125.539(9) yes
Fe1 Fe2 Se2 14_545 . 2_655 55.478(9) yes
Fe1 Fe2 Se2 14_545 . 15_555 55.144(9) yes
Fe1 Fe2 Se2 14_545 . 16_545 123.848(9) yes
Se2 Fe2 Se2 . . 2_655 107.211(8) yes
Se2 Fe2 Se2 . . 15_555 110.613(8) yes
Se2 Fe2 Se2 . . 16_545 110.613(8) yes
Se2 Fe2 Se2 2_655 . 15_555 110.613(8) yes
Se2 Fe2 Se2 2_655 . 16_545 110.613(8) yes
Se2 Fe2 Se2 15_555 . 16_545 107.211(8) yes
K2 Se1 K2 1_545 . 2_565 111.531(17) yes
K2 Se1 K2 1_545 . 3_655 71.549(18) yes
K2 Se1 K2 1_545 . 4_455 71.549(18) yes
K2 Se1 Fe1 1_545 . 13_555 83.953(13) yes
K2 Se1 Fe1 1_545 . 14_445 145.412(15) yes
K2 Se1 Fe1 1_545 . 15_455 142.605(15) yes
K2 Se1 Fe1 1_545 . 16_545 85.609(13) yes
K2 Se1 K2 2_565 . 3_655 71.549(18) yes
K2 Se1 K2 2_565 . 4_455 71.549(18) yes
K2 Se1 Fe1 2_565 . 13_555 145.412(15) yes
K2 Se1 Fe1 2_565 . 14_445 83.953(13) yes
K2 Se1 Fe1 2_565 . 15_455 85.609(13) yes
K2 Se1 Fe1 2_565 . 16_545 142.605(15) yes
K2 Se1 K2 3_655 . 4_455 111.531(17) yes
K2 Se1 Fe1 3_655 . 13_555 85.609(13) yes
K2 Se1 Fe1 3_655 . 14_445 142.605(15) yes
K2 Se1 Fe1 3_655 . 15_455 83.953(13) yes
K2 Se1 Fe1 3_655 . 16_545 145.412(15) yes
K2 Se1 Fe1 4_455 . 13_555 142.605(15) yes
K2 Se1 Fe1 4_455 . 14_445 85.609(13) yes
K2 Se1 Fe1 4_455 . 15_455 145.412(15) yes
K2 Se1 Fe1 4_455 . 16_545 83.953(13) yes
Fe1 Se1 Fe1 13_555 . 14_445 100.71(2) yes
Fe1 Se1 Fe1 13_555 . 15_455 65.976(15) yes
Fe1 Se1 Fe1 13_555 . 16_545 65.976(15) yes
Fe1 Se1 Fe1 14_445 . 15_455 65.976(15) yes
Fe1 Se1 Fe1 14_445 . 16_545 65.976(15) yes
Fe1 Se1 Fe1 15_455 . 16_545 100.71(2) yes
K1 Se2 K2 . . 1_545 108.115(11) yes
K1 Se2 K2 . . 2_665 69.174(13) yes
K1 Se2 K2 . . 3_655 69.849(13) yes
K1 Se2 Fe1 . . . 82.107(11) yes
K1 Se2 Fe1 . . 3_655 82.119(11) yes
K1 Se2 Fe1 . . 13_555 147.158(12) yes
K1 Se2 Fe2 . . . 141.359(9) yes
K2 Se2 K2 1_545 . 2_665 68.248(18) yes
K2 Se2 K2 1_545 . 3_655 72.154(18) yes
K2 Se2 Fe1 1_545 . . 148.362(18) yes
K2 Se2 Fe1 1_545 . 3_655 142.369(18) yes
K2 Se2 Fe1 1_545 . 13_555 84.864(15) yes
K2 Se2 Fe2 1_545 . . 83.502(12) yes
K2 Se2 K2 2_665 . 3_655 108.108(13) yes
K2 Se2 Fe1 2_665 . . 141.294(17) yes
K2 Se2 Fe1 2_665 . 3_655 83.062(15) yes
K2 Se2 Fe1 2_665 . 13_555 142.366(17) yes
K2 Se2 Fe2 2_665 . . 82.415(12) yes
K2 Se2 Fe1 3_655 . . 84.323(15) yes
K2 Se2 Fe1 3_655 . 3_655 142.625(18) yes
K2 Se2 Fe1 3_655 . 13_555 86.715(15) yes
K2 Se2 Fe2 3_655 . . 146.651(16) yes
Fe1 Se2 Fe1 . . 3_655 67.323(13) yes
Fe1 Se2 Fe1 . . 13_555 72.682(13) yes
Fe1 Se2 Fe2 . . . 107.468(13) yes
Fe1 Se2 Fe1 3_655 . 13_555 106.224(15) yes
Fe1 Se2 Fe2 3_655 . . 68.537(10) yes
Fe1 Se2 Fe2 13_555 . . 68.327(10) yes
# Attachment '- crystal2_JB copy.cif'
data_crystal2_JB
_database_code_depnum_ccdc_archive 'CCDC 811550'
_exptl_crystal_colour Black
_exptl_crystal_colour_lustre metallic
_cell_length_a 8.7788(4)
_cell_length_b 8.7788(4)
_cell_length_c 13.8604(6)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0650
0 0 -1 0.0250
-1 0 1 0.0680
0 1 0 0.0650
0 -1 -1 0.0680
0 -1 0 0.0650
1 0 0 0.0650
0 0 1 0.0250
0 -1 1 0.0680
1 0 1 0.0680
0 1 1 0.0680
-1 0 -1 0.0680
1 0 -1 0.0680
0 1 -1 0.0680
1 1 0 0.0700
1 -1 0 0.0700
_publ_section_title_footnote
; ?
;
_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus L. (2006). Jana2006.
Structure Determination Software Programs.
Institute of Physics, Praha, Czech Republic.
Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790.
# enable this reference if Diamond ver. 2 was used for visualization
#Brandenburg, K. (1999). DIAMOND. Version. 2.1c.
#Crystal Impact GbR, Bonn, Germany.
# enable this reference if Diamond ver. 3 was used for visualization
#Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3.
#Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany.
# enable this reference if SIR97 was used for solving of the structure
#Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C.,
#Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997).
#SIR97. A Package for Crystal Structure Solution by Direct Methods
#and Refinement, Bari, Rome, Italy.
# use this reference if SIR2002 was used for solving of the structure
#Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C.,
#Polidori, G., Spagna, R.
#SIR2002: the program, J. Appl. Cryst, (2003). 36, 1103
# enable this reference if bond valences were calculated
#Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480.
# enable this reference if Xshape wase used for crystal shape refinement
#Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.
# enable this reference if Flack coefficient was refined
#Flack, H. D. (1983). Acta Cryst. A39, 876-881.
;
_computing_data_collection 'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_cell_refinement 'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction 'SAINT v7.68A (Bruker, 2009)'
_computing_structure_solution unknown
_computing_structure_refinement ?
_computing_molecular_graphics unknown
_computing_publication_material ?
_chemical_formula_sum 'Fe15.29 K9.223 Se20'
_chemical_formula_weight 2793.7
_chemical_absolute_configuration .
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I 4/m'
_symmetry_space_group_name_Hall '-I 4'
_symmetry_Int_Tables_number 87
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,-y,-z
6 x,y,-z
7 y,-x,-z
8 -y,x,-z
9 x+1/2,y+1/2,z+1/2
10 -x+1/2,-y+1/2,z+1/2
11 -y+1/2,x+1/2,z+1/2
12 y+1/2,-x+1/2,z+1/2
13 -x+1/2,-y+1/2,-z+1/2
14 x+1/2,y+1/2,-z+1/2
15 y+1/2,-x+1/2,-z+1/2
16 -y+1/2,x+1/2,-z+1/2
_cell_volume 1068.18(8)
loop_
_jana_cell_twin_matrix_id
_jana_cell_twin_volume_fraction
_jana_cell_twin_matrix_1_1
_jana_cell_twin_matrix_1_2
_jana_cell_twin_matrix_1_3
_jana_cell_twin_matrix_2_1
_jana_cell_twin_matrix_2_2
_jana_cell_twin_matrix_2_3
_jana_cell_twin_matrix_3_1
_jana_cell_twin_matrix_3_2
_jana_cell_twin_matrix_3_3
1 0.5 1 0 0 0 1 0 0 0 1
2 0.5 -0.6 -0.8 0 -0.8 0.6 0 0 0 -1
_cell_formula_units_Z 1
_cell_measurement_reflns_used 9913
_cell_measurement_theta_min 2.32
_cell_measurement_theta_max 45.09
_exptl_crystal_density_diffrn 4.3415
_exptl_crystal_F_000 1253
_exptl_absorpt_correction_type numerical
_exptl_absorpt_coefficient_mu 22.959
_exptl_absorpt_correction_T_min 0.0216
_exptl_absorpt_correction_T_max 0.1385
_exptl_absorpt_process_details 'SADABS V2008-1 (Sheldrick, 2008)'
_exptl_crystal_size_max 0.13
_exptl_crystal_size_mid 0.12
_exptl_crystal_size_min 0.05
_cell_measurement_temperature 100
_diffrn_ambient_temperature 100
_diffrn_radiation_wavelength 0.71069
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_source 'Rotating Anode'
_diffrn_radiation_monochromator 'Confocal Optics'
_diffrn_measurement_device_type 'Rigaku AFC12 (Right) with Saturn724+ CCD'
_diffrn_measurement_method '\w scans with a narrow frame width'
_diffrn_reflns_number 38226
_diffrn_reflns_theta_min 2.75
_diffrn_reflns_theta_max 50.11
_diffrn_reflns_theta_full 50
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_reflns_av_sigmaI/netI 0.071
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_k_max 18
_diffrn_reflns_limit_l_min -28
_diffrn_reflns_limit_l_max 28
_reflns_number_total 13772
_reflns_number_gt 10194
_reflns_threshold_expression I>3\s(I)
_refine_ls_R_factor_gt 0.0578
_refine_ls_wR_factor_gt 0.0771
_refine_ls_R_factor_all 0.0721
_refine_ls_wR_factor_ref 0.0849
_refine_ls_goodness_of_fit_ref 1.71
_refine_ls_goodness_of_fit_gt 1.80
_refine_ls_number_reflns 13772
_refine_ls_number_parameters 35
_refine_ls_weighting_scheme sigma
_refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_shift/su_max 0.0289
_refine_ls_shift/su_mean 0.0046
_refine_diff_density_max 2.38
_refine_diff_density_min -1.75
_refine_ls_extinction_method none
_refine_ls_number_constraints 0
_refine_ls_number_restraints 0
_refine_ls_structure_factor_coef F
_refine_ls_extinction_coef ?
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K 0.2009 0.2494 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Se -0.0929 2.2259 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Fe 0.3463 0.8444 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.5 0.5 0 Uani 0.0185(3) 2 0.959(6) d . . .
K2 K 0.30622(5) 0.90034(5) 0 Uani 0.0168(3) 8 0.913(6) d . . .
Fe1 Fe 0.30227(2) 0.40768(2) 0.246977(14) Uani 0.01073(10) 16 0.922(2) d . . .
Fe2 Fe 0.5 0 0.25 Uiso 0.0226(15) 4 0.133(3) d . . .
Se1 Se 0 0 0.13726(2) Uani 0.01158(9) 4 1 d . . .
Se2 Se 0.391316(17) 0.200009(14) 0.144389(16) Uani 0.01214(8) 16 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K1 K 0.0207(4) 0.0207(4) 0.0140(6) 0 0 0
K2 K 0.0184(4) 0.0169(4) 0.0152(5) -0.00003(17) 0 0
Fe1 Fe 0.01136(17) 0.01138(17) 0.0094(2) 0.00004(8) -0.00025(8) -0.00022(8)
Se1 Se 0.01166(13) 0.01166(13) 0.01144(19) 0 0 0
Se2 Se 0.01306(12) 0.01284(12) 0.01051(16) -0.00048(4) -0.00011(5) -0.00111(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K1 Se2 . . 3.4425(3) yes
K1 Se2 . 2_665 3.4425(3) yes
K1 Se2 . 3_655 3.4425(3) yes
K1 Se2 . 4_565 3.4425(3) yes
K1 Se2 . 5_665 3.4425(3) yes
K1 Se2 . 6_555 3.4425(3) yes
K1 Se2 . 7_565 3.4425(3) yes
K1 Se2 . 8_655 3.4425(3) yes
K2 Se1 . 1_565 3.4076(5) yes
K2 Se1 . 5_565 3.4076(5) yes
K2 Se2 . 1_565 3.3888(4) yes
K2 Se2 . 2_665 3.4397(5) yes
K2 Se2 . 4_565 3.3808(4) yes
K2 Se2 . 5_665 3.4397(5) yes
K2 Se2 . 6_565 3.3888(4) yes
K2 Se2 . 7_565 3.3808(4) yes
Fe1 Fe1 . 3_655 2.7092(4) yes
Fe1 Fe1 . 4_565 2.7092(4) yes
Fe1 Fe1 . 13_555 2.9178(4) yes
Fe1 Fe2 . 3_555 2.7749(3) yes
Fe1 Se1 . 13_555 2.4988(3) yes
Fe1 Se2 . . 2.4406(3) yes
Fe1 Se2 . 4_565 2.4375(3) yes
Fe1 Se2 . 13_555 2.4595(3) yes
Fe2 Se2 . . 2.4771(2) yes
Fe2 Se2 . 2_655 2.4771(2) yes
Fe2 Se2 . 15_555 2.4771(2) yes
Fe2 Se2 . 16_545 2.4771(2) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Se2 K1 Se2 . . 2_665 108.910(6) yes
Se2 K1 Se2 . . 3_655 70.248(4) yes
Se2 K1 Se2 . . 4_565 70.248(4) yes
Se2 K1 Se2 . . 5_665 180.0(5) yes
Se2 K1 Se2 . . 6_555 71.090(6) yes
Se2 K1 Se2 . . 7_565 109.752(4) yes
Se2 K1 Se2 . . 8_655 109.752(4) yes
Se2 K1 Se2 2_665 . 3_655 70.248(4) yes
Se2 K1 Se2 2_665 . 4_565 70.248(4) yes
Se2 K1 Se2 2_665 . 5_665 71.090(6) yes
Se2 K1 Se2 2_665 . 6_555 180.0(5) yes
Se2 K1 Se2 2_665 . 7_565 109.752(4) yes
Se2 K1 Se2 2_665 . 8_655 109.752(4) yes
Se2 K1 Se2 3_655 . 4_565 108.910(6) yes
Se2 K1 Se2 3_655 . 5_665 109.752(4) yes
Se2 K1 Se2 3_655 . 6_555 109.752(4) yes
Se2 K1 Se2 3_655 . 7_565 180.0(5) yes
Se2 K1 Se2 3_655 . 8_655 71.090(6) yes
Se2 K1 Se2 4_565 . 5_665 109.752(4) yes
Se2 K1 Se2 4_565 . 6_555 109.752(4) yes
Se2 K1 Se2 4_565 . 7_565 71.090(6) yes
Se2 K1 Se2 4_565 . 8_655 180.0(5) yes
Se2 K1 Se2 5_665 . 6_555 108.910(6) yes
Se2 K1 Se2 5_665 . 7_565 70.248(4) yes
Se2 K1 Se2 5_665 . 8_655 70.248(4) yes
Se2 K1 Se2 6_555 . 7_565 70.248(4) yes
Se2 K1 Se2 6_555 . 8_655 70.248(4) yes
Se2 K1 Se2 7_565 . 8_655 108.910(6) yes
Se1 K2 Se1 1_565 . 5_565 67.880(11) yes
Se1 K2 Se2 1_565 . 1_565 69.198(7) yes
Se1 K2 Se2 1_565 . 2_665 110.481(6) yes
Se1 K2 Se2 1_565 . 4_565 69.291(8) yes
Se1 K2 Se2 1_565 . 5_665 178.339(11) yes
Se1 K2 Se2 1_565 . 6_565 107.717(12) yes
Se1 K2 Se2 1_565 . 7_565 107.901(13) yes
Se1 K2 Se2 5_565 . 1_565 107.717(12) yes
Se1 K2 Se2 5_565 . 2_665 178.339(11) yes
Se1 K2 Se2 5_565 . 4_565 107.901(13) yes
Se1 K2 Se2 5_565 . 5_665 110.481(6) yes
Se1 K2 Se2 5_565 . 6_565 69.198(7) yes
Se1 K2 Se2 5_565 . 7_565 69.291(8) yes
Se2 K2 Se2 1_565 . 2_665 71.642(8) yes
Se2 K2 Se2 1_565 . 4_565 107.405(6) yes
Se2 K2 Se2 1_565 . 5_665 111.854(13) yes
Se2 K2 Se2 1_565 . 6_565 72.393(10) yes
Se2 K2 Se2 1_565 . 7_565 176.646(16) yes
Se2 K2 Se2 2_665 . 4_565 71.006(7) yes
Se2 K2 Se2 2_665 . 5_665 71.157(11) yes
Se2 K2 Se2 2_665 . 6_565 111.854(13) yes
Se2 K2 Se2 2_665 . 7_565 111.306(12) yes
Se2 K2 Se2 4_565 . 5_665 111.306(12) yes
Se2 K2 Se2 4_565 . 6_565 176.646(16) yes
Se2 K2 Se2 4_565 . 7_565 72.591(10) yes
Se2 K2 Se2 5_665 . 6_565 71.642(8) yes
Se2 K2 Se2 5_665 . 7_565 71.006(7) yes
Se2 K2 Se2 6_565 . 7_565 107.405(6) yes
Fe1 Fe1 Fe1 3_655 . 4_565 90.000(9) yes
Fe1 Fe1 Fe1 3_655 . 13_555 88.370(8) yes
Fe1 Fe1 Fe2 3_655 . 3_555 176.890(10) yes
Fe1 Fe1 Se1 3_655 . 13_555 57.174(7) yes
Fe1 Fe1 Se2 3_655 . . 56.209(7) yes
Fe1 Fe1 Se2 3_655 . 4_565 126.399(9) yes
Fe1 Fe1 Se2 3_655 . 13_555 121.208(10) yes
Fe1 Fe1 Fe1 4_565 . 13_555 177.683(10) yes
Fe1 Fe1 Fe2 4_565 . 3_555 92.987(8) yes
Fe1 Fe1 Se1 4_565 . 13_555 57.174(7) yes
Fe1 Fe1 Se2 4_565 . . 126.346(10) yes
Fe1 Fe1 Se2 4_565 . 4_565 56.317(7) yes
Fe1 Fe1 Se2 4_565 . 13_555 126.674(10) yes
Fe1 Fe1 Fe2 13_555 . 3_555 88.619(7) yes
Fe1 Fe1 Se1 13_555 . 13_555 120.517(9) yes
Fe1 Fe1 Se2 13_555 . . 53.753(7) yes
Fe1 Fe1 Se2 13_555 . 4_565 125.999(9) yes
Fe1 Fe1 Se2 13_555 . 13_555 53.157(6) yes
Fe2 Fe1 Se1 3_555 . 13_555 124.045(9) yes
Fe2 Fe1 Se2 3_555 . . 122.226(8) yes
Fe2 Fe1 Se2 3_555 . 4_565 56.301(5) yes
Fe2 Fe1 Se2 3_555 . 13_555 56.099(6) yes
Se1 Fe1 Se2 13_555 . . 113.195(9) yes
Se1 Fe1 Se2 13_555 . 4_565 113.303(10) yes
Se1 Fe1 Se2 13_555 . 13_555 102.215(11) yes
Se2 Fe1 Se2 . . 4_565 108.594(10) yes
Se2 Fe1 Se2 . . 13_555 106.910(10) yes
Se2 Fe1 Se2 4_565 . 13_555 112.389(9) yes
Fe1 Fe2 Fe1 3_655 . 4_555 178.270(6) yes
Fe1 Fe2 Fe1 3_655 . 13_555 90.013(6) yes
Fe1 Fe2 Fe1 3_655 . 14_545 90.013(6) yes
Fe1 Fe2 Se2 3_655 . . 54.952(6) yes
Fe1 Fe2 Se2 3_655 . 2_655 123.808(6) yes
Fe1 Fe2 Se2 3_655 . 15_555 55.498(6) yes
Fe1 Fe2 Se2 3_655 . 16_545 125.752(6) yes
Fe1 Fe2 Fe1 4_555 . 13_555 90.013(6) yes
Fe1 Fe2 Fe1 4_555 . 14_545 90.013(6) yes
Fe1 Fe2 Se2 4_555 . . 123.808(6) yes
Fe1 Fe2 Se2 4_555 . 2_655 54.952(6) yes
Fe1 Fe2 Se2 4_555 . 15_555 125.752(6) yes
Fe1 Fe2 Se2 4_555 . 16_545 55.498(6) yes
Fe1 Fe2 Fe1 13_555 . 14_545 178.270(6) yes
Fe1 Fe2 Se2 13_555 . . 55.498(6) yes
Fe1 Fe2 Se2 13_555 . 2_655 125.752(6) yes
Fe1 Fe2 Se2 13_555 . 15_555 123.808(6) yes
Fe1 Fe2 Se2 13_555 . 16_545 54.952(6) yes
Fe1 Fe2 Se2 14_545 . . 125.752(6) yes
Fe1 Fe2 Se2 14_545 . 2_655 55.498(6) yes
Fe1 Fe2 Se2 14_545 . 15_555 54.952(6) yes
Fe1 Fe2 Se2 14_545 . 16_545 123.808(6) yes
Se2 Fe2 Se2 . . 2_655 107.553(7) yes
Se2 Fe2 Se2 . . 15_555 110.439(6) yes
Se2 Fe2 Se2 . . 16_545 110.439(6) yes
Se2 Fe2 Se2 2_655 . 15_555 110.439(6) yes
Se2 Fe2 Se2 2_655 . 16_545 110.439(6) yes
Se2 Fe2 Se2 15_555 . 16_545 107.553(7) yes
K2 Se1 K2 1_545 . 2_565 112.120(11) yes
K2 Se1 K2 1_545 . 3_655 71.837(10) yes
K2 Se1 K2 1_545 . 4_455 71.837(10) yes
K2 Se1 Fe1 1_545 . 13_555 83.901(8) yes
K2 Se1 Fe1 1_545 . 14_445 145.408(8) yes
K2 Se1 Fe1 1_545 . 15_455 142.440(8) yes
K2 Se1 Fe1 1_545 . 16_545 85.656(7) yes
K2 Se1 K2 2_565 . 3_655 71.837(10) yes
K2 Se1 K2 2_565 . 4_455 71.837(10) yes
K2 Se1 Fe1 2_565 . 13_555 145.408(8) yes
K2 Se1 Fe1 2_565 . 14_445 83.901(8) yes
K2 Se1 Fe1 2_565 . 15_455 85.656(7) yes
K2 Se1 Fe1 2_565 . 16_545 142.440(8) yes
K2 Se1 K2 3_655 . 4_455 112.120(11) yes
K2 Se1 Fe1 3_655 . 13_555 85.656(7) yes
K2 Se1 Fe1 3_655 . 14_445 142.440(8) yes
K2 Se1 Fe1 3_655 . 15_455 83.901(8) yes
K2 Se1 Fe1 3_655 . 16_545 145.408(8) yes
K2 Se1 Fe1 4_455 . 13_555 142.440(8) yes
K2 Se1 Fe1 4_455 . 14_445 85.656(7) yes
K2 Se1 Fe1 4_455 . 15_455 145.408(8) yes
K2 Se1 Fe1 4_455 . 16_545 83.901(8) yes
Fe1 Se1 Fe1 13_555 . 14_445 100.106(13) yes
Fe1 Se1 Fe1 13_555 . 15_455 65.653(9) yes
Fe1 Se1 Fe1 13_555 . 16_545 65.653(9) yes
Fe1 Se1 Fe1 14_445 . 15_455 65.653(9) yes
Fe1 Se1 Fe1 14_445 . 16_545 65.653(9) yes
Fe1 Se1 Fe1 15_455 . 16_545 100.106(13) yes
K1 Se2 K2 . . 1_545 108.159(8) yes
K1 Se2 K2 . . 2_665 69.129(7) yes
K1 Se2 K2 . . 3_655 69.805(8) yes
K1 Se2 Fe1 . . . 81.722(7) yes
K1 Se2 Fe1 . . 3_655 81.763(6) yes
K1 Se2 Fe1 . . 13_555 147.294(7) yes
K1 Se2 Fe2 . . . 141.173(6) yes
K2 Se2 K2 1_545 . 2_665 68.146(11) yes
K2 Se2 K2 1_545 . 3_655 72.397(11) yes
K2 Se2 Fe1 1_545 . . 148.577(11) yes
K2 Se2 Fe1 1_545 . 3_655 142.185(10) yes
K2 Se2 Fe1 1_545 . 13_555 84.884(9) yes
K2 Se2 Fe2 1_545 . . 83.317(7) yes
K2 Se2 K2 2_665 . 3_655 108.109(9) yes
K2 Se2 Fe1 2_665 . . 141.034(10) yes
K2 Se2 Fe1 2_665 . 3_655 82.813(9) yes
K2 Se2 Fe1 2_665 . 13_555 142.294(10) yes
K2 Se2 Fe2 2_665 . . 82.239(7) yes
K2 Se2 Fe1 3_655 . . 84.048(9) yes
K2 Se2 Fe1 3_655 . 3_655 142.371(10) yes
K2 Se2 Fe1 3_655 . 13_555 86.853(9) yes
K2 Se2 Fe2 3_655 . . 146.824(9) yes
Fe1 Se2 Fe1 . . 3_655 67.474(8) yes
Fe1 Se2 Fe1 . . 13_555 73.090(9) yes
Fe1 Se2 Fe2 . . . 107.973(10) yes
Fe1 Se2 Fe1 3_655 . 13_555 106.539(11) yes
Fe1 Se2 Fe2 3_655 . . 68.747(7) yes
Fe1 Se2 Fe2 13_555 . . 68.403(7) yes