Cation vacancy order in the K0.8+xFe1.6−ySe2 system: Five-fold cell expansion accommodates 20% tetrahedral vacancies
Bacsa, J.; Ganin, A. Y.; Takabayashi, Y.; Christensen, K. E.; Prassides, K.; Rosseinsky, M. J.; Claridge, J. B.; Chemical Science 2 (2011) 1054–; doi:10.1039/c1sc00070e

data_1515541
_publ_section_title
;
 Cation vacancy order in the K0.8+xFe1.6&#x2212;ySe2 system: Five-fold
 cell expansion accommodates 20% tetrahedral vacancies
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              1054
_journal_paper_doi               10.1039/c1sc00070e
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'Fe15.631 K8.622 Se20'
_chemical_formula_weight         2789.2
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
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_audit_creation_date
;
'Mon Jan 31 12:35:54 2011'
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
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2011-02-01 # Formatted by publCIF
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CrysAlisPro, Oxford Diffraction Ltd.,
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CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
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CrysAlisPro, Oxford Diffraction Ltd.,
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(compiled Oct 25 2010,18:11:34)
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_computing_molecular_graphics    unknown
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1 omega -60.00 114.90 0.3000 0.3000
omega____ theta____ kappa____ phi______ frames
- 30.0000 0.0000 0.0000 583

2 omega -60.00 60.00 0.3000 0.3000
omega____ theta____ kappa____ phi______ frames
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3 omega -60.00 60.00 0.3000 0.3000
omega____ theta____ kappa____ phi______ frames
- 30.0000 -50.0000 120.0000 400

4 omega -60.00 60.00 0.3000 0.3000
omega____ theta____ kappa____ phi______ frames
- 30.0000 -50.0000 240.0000 400

5 omega -10.00 109.82 0.3003 0.3000
omega____ theta____ kappa____ phi______ frames
- 30.0000 50.0000 0.0000 399

6 omega -10.00 109.82 0.3003 0.3000
omega____ theta____ kappa____ phi______ frames
- 30.0000 50.0000 120.0000 399

7 omega -10.00 109.82 0.3003 0.3000
omega____ theta____ kappa____ phi______ frames
- 30.0000 50.0000 240.0000 399

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Rigaku Saturn724+ (2x2 bin mode)
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_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_radiation_monochromator  synchrotron
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21490
_diffrn_reflns_theta_full        31.86
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    21.027
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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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.
;
_exptl_crystal_density_diffrn    4.3415
_exptl_crystal_F_000             1250
_refine_diff_density_max         2.58
_refine_diff_density_min         -2.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.69
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_refine_ls_number_constraints    0
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_refine_ls_number_reflns         21490
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_refine_ls_R_factor_all          0.1508
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_refine_ls_shift/su_max          0.0042
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                5005
_reflns_number_total             21490
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c1sc00070e.txt
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_cell_oxdiff_angle_alpha         90.000(3)
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_cell_oxdiff_volume              5332.7(3)
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_reflns_odcompleteness_completeness 99.93
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