Probability density analyses of guest ions in hollandite A~x~Mg~x/2~Ti~8-x/2~O~16~ (A=K, Rb)
Michiue, Yuichi; Acta Crystallographica, Section B 63 (2007) 577–583; doi:10.1107/S0108768107023531

data_2102863
_publ_section_title
; Probability density analyses of guest ions in hollandite
  A~x~Mg~x/2~Ti~8-x/2~O~16~  (A=K, Rb)
;
_journal_coeditor_code           AV5085
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              577
_journal_page_last               583
_journal_paper_doi               10.1107/S0108768107023531
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'K1.56 Mg0.78 O16 Ti7.22'
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_chemical_name_systematic        ' ?'
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
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_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   10.1541(11)
_cell_length_b                   10.1541(11)
_cell_length_c                   2.9735(14)
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_cell_measurement_temperature    298
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      20.1
_cell_volume                     306.58(15)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
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_diffrn_measured_fraction_theta_full 0.95
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_diffrn_radiation_monochromator  graphite
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_diffrn_standards_interval_count 200
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_exptl_absorpt_coefficient_mu    5.126
_exptl_absorpt_correction_T_max  0.540
_exptl_absorpt_correction_T_min  0.473
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_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            colorless
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'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
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_refine_ls_shift/su_mean         0.0055
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0001I^2^)
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.0446
_reflns_number_gt                785
_reflns_number_total             835
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            av5085.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2102863