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_2102870
_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            'Mg0.75 O16 Rb1.5 Ti7.25'
_chemical_formula_weight         749.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.2052(7)
_cell_length_b                   10.2052(7)
_cell_length_c                   2.9717(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      20.1
_cell_volume                     309.49(7)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
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_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3639
_diffrn_reflns_theta_full        49.94
_diffrn_reflns_theta_max         49.94
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        4.72
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.44
_exptl_absorpt_correction_T_max  0.637
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.0214
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.68
_refine_ls_extinction_coef       0.0487(11)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
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_refine_ls_number_reflns         912
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.0341
_refine_ls_shift/su_mean         0.0086
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0001I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                623
_reflns_number_total             912
_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_original_formula_sum        'Mg0.75 O16 Rb1.50 Ti7.25'
_cod_database_code               2102870