#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:52:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179601 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/65/4506592.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_4506592
loop_
_publ_author_name
'Takeuchi, Kenneth J.'
'Yau, Shali Z.'
'Menard, Melissa C.'
'Marschilok, Amy C.'
'Takeuchi, Esther S.'
_publ_section_title
;
 Synthetic control of composition and crystallite size of silver
 hollandite, Ag(x)Mn8O16: impact on electrochemistry.
;
_journal_issue                   10
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              5547
_journal_page_last               5554
_journal_paper_doi               10.1021/am301443g
_journal_volume                  4
_journal_year                    2012
_chemical_formula_sum            'Ag1.56 Mn8 O16'
_chemical_formula_weight         863.80
_chemical_name_systematic        ' ?'
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_audit_creation_date             2012-02-18T22:06
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-02-18T22:06  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   9.756(10)
_cell_length_b                   9.756
_cell_length_c                   2.858(6)
_cell_measurement_temperature    25
_cell_volume                     272.0(6)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      25
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id
2012-02-18T22:06|MM3955B_2|mmenard|Rigaku_Ultima_IV
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        100.0
_pd_meas_2theta_range_min        10.0
_pd_meas_number_of_points        4501
_pd_phase_name
'from F:/Ag-Hollandite/XRD/Ag Hollandite_Rietvled/mm3955B/Ag1.8Mn8O'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        99.94982
_pd_proc_2theta_range_min        9.94982
_pd_proc_info_datetime           2012-02-18T22:06:25
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:    21.6876     2:   -15.7470     3:    4.01597     4:  -0.456393    
      5:    1.44971     6:  -0.277835    
;
_pd_proc_ls_peak_cutoff          0.02500
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0250 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.1647
_pd_proc_ls_prof_wR_expected     0.1617
_pd_proc_ls_prof_wR_factor       0.2097
_pd_proc_number_of_points        4501
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.30
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.15335
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.014
_reflns_d_resolution_low         6.899
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              3
_reflns_limit_l_min              0
_reflns_number_total             85
_cod_data_source_file            am301443g_si_002.cif
_cod_data_source_block           MM3955B_2_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (23
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (22 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        272.0(8)
_cod_database_code               4506592
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y,+x,+z
3 -x,-y,+z
4 +y,-x,+z
-1 -x,-y,-z
-2 +y,-x,-z
-3 +x,+y,-z
-4 -y,+x,-z
101 +x+1/2,+y+1/2,+z+1/2
102 -y+1/2,+x+1/2,+z+1/2
103 -x+1/2,-y+1/2,+z+1/2
104 +y+1/2,-x+1/2,+z+1/2
-101 -x+1/2,-y+1/2,-z+1/2
-102 +y+1/2,-x+1/2,-z+1/2
-103 +x+1/2,+y+1/2,-z+1/2
-104 -y+1/2,+x+1/2,-z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ag Ag1 0.0 0.0 0.0 0.78 Uiso 0.0273 2
Mn Mn1 0.1493 0.3321 0.5 1.0 Uiso 0.0068 8
O O1 0.15991 0.20745 0.0 1.0 Uiso 0.0095 8
O O2 0.13106 0.47081 0.0 1.0 Uiso 0.0094 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Ag 1.56 0.000 0.000 19.2808 0.64460 16.6885 7.47260 4.80450 24.6605 1.04630
99.8156 5.17900 International_Tables_Vol_C
Mn 8.0 0.000 0.000 11.2819 5.34090 7.35730 0.34320 3.01930 17.8674 2.24410
83.7543 1.08960 International_Tables_Vol_C
O 16.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag1 Ag1 Ag1 180.0 1_554 1_556 n
O1 Mn1 O1 98.99(17) 1_555 1_556 n
O1 Mn1 O1 79.321(18) 1_555 103_555 n
O1 Mn1 O2 84.17(17) 1_555 1_555 n
O1 Mn1 O2 176.3618(22) 1_555 1_556 n
O1 Mn1 O2 100.648(18) 1_555 104_455 n
O1 Mn1 O1 79.321(18) 1_556 103_555 n
O1 Mn1 O2 176.3619(22) 1_556 1_555 n
O1 Mn1 O2 84.17(17) 1_556 1_556 n
O1 Mn1 O2 100.648(18) 1_556 104_455 n
O1 Mn1 O2 103.132(21) 103_555 1_555 n
O1 Mn1 O2 103.132(21) 103_555 1_556 n
O1 Mn1 O2 180.0 103_555 104_455 n
O2 Mn1 O2 92.62(17) 1_555 1_556 n
O2 Mn1 O2 76.901(20) 1_555 104_455 n
O2 Mn1 O2 76.901(20) 1_556 104_455 n
Mn1 O1 Mn1 98.99(17) 1_554 1_555 n
Mn1 O1 Mn1 100.679(18) 1_554 103_554 n
Mn1 O1 Mn1 100.679(18) 1_555 103_554 n
Mn1 O2 Mn1 92.62(17) 1_554 1_555 n
Mn1 O2 Mn1 130.73(8) 1_554 102_554 n
Mn1 O2 Mn1 130.73(8) 1_555 102_554 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag1 2.858(6) 1_554 n
Ag1 Ag1 2.858(6) 1_556 n
Ag1 O1 2.555(5) 1_555 n
Ag1 O1 2.555(5) 2_555 n
Ag1 O1 2.555(5) 3_555 n
Ag1 O1 2.555(5) 4_555 n
Mn1 Mn1 2.858(6) 1_554 n
Mn1 Mn1 2.858(6) 1_556 n
Mn1 Mn1 2.910(5) 103_554 n
Mn1 Mn1 2.910(5) 103_555 n
Mn1 O1 1.8791(28) 1_555 n
Mn1 O1 1.8791(28) 1_556 n
Mn1 O1 1.901(4) 103_555 n
Mn1 O2 1.9760(29) 1_555 n
Mn1 O2 1.9760(29) 1_556 n
Mn1 O2 1.778(4) 104_455 n
O1 Ag1 2.555(5) 1_555 n
O1 Mn1 1.8791(28) 1_554 n
O1 Mn1 1.8791(28) 1_555 n
O1 Mn1 1.901(4) 103_554 n
O2 Mn1 1.9760(29) 1_554 n
O2 Mn1 1.9760(29) 1_555 n
O2 Mn1 1.778(4) 102_554 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
54.0 0.01852 43.63451 44.06517
39.0 0.02564 43.60516 44.04122
60.0 0.01667 43.57586 44.01740
55.0 0.01818 43.54659 43.99371
57.0 0.01754 43.51735 43.97017
42.0 0.02381 43.48816 43.94678
49.0 0.02041 43.45901 43.92352
65.0 0.01538 43.42990 43.90042
61.0 0.01639 43.40083 43.87746
58.0 0.01724 43.37179 43.85467
61.0 0.01639 43.34280 43.83203
59.0 0.01695 43.31384 43.80954
49.0 0.02041 43.28492 43.78722
39.0 0.02564 43.25604 43.76506
42.0 0.02381 43.22720 43.74308
49.0 0.02041 43.19840 43.72125
53.0 0.01887 43.16964 43.69961
52.0 0.01923 43.14091 43.67814
49.0 0.02041 43.11222 43.65686
39.0 0.02564 43.08358 43.63575
55.0 0.01818 43.05497 43.61483
51.0 0.01961 43.02639 43.59411
60.0 0.01667 42.99786 43.57358
44.0 0.02273 42.96936 43.55325
48.0 0.02083 42.94091 43.53312
52.0 0.01923 42.91249 43.51320
44.0 0.02273 42.88411 43.49349
53.0 0.01887 42.85577 43.47400
56.0 0.01786 42.82746 43.45472
57.0 0.01754 42.79919 43.43567
45.0 0.02222 42.77097 43.41684
45.0 0.02222 42.74278 43.39825
47.0 0.02128 42.71463 43.37991
60.0 0.01667 42.68651 43.36180
30.0 0.03333 42.65843 43.34394
50.0 0.02000 42.63039 43.32634
40.0 0.02500 42.60239 43.30900
57.0 0.01754 42.57442 43.29192
67.0 0.01493 42.54650 43.27512
49.0 0.02041 42.51861 43.25859
48.0 0.02083 42.49076 43.24235
49.0 0.02041 42.46294 43.22640
52.0 0.01923 42.43517 43.21074
52.0 0.01923 42.40743 43.19539
33.0 0.03030 42.37972 43.18035
61.0 0.01639 42.35206 43.16563
40.0 0.02500 42.32443 43.15123
48.0 0.02083 42.29684 43.13716
54.0 0.01852 42.26929 43.12344
45.0 0.02222 42.24177 43.11006
47.0 0.02128 42.21429 43.09703
39.0 0.02564 42.18685 43.08438
55.0 0.01818 42.15944 43.07209
47.0 0.02128 42.13207 43.06018
42.0 0.02381 42.10474 43.04867
49.0 0.02041 42.07745 43.03756
50.0 0.02000 42.05019 43.02686
62.0 0.01613 42.02296 43.01657
49.0 0.02041 41.99578 43.00671
44.0 0.02273 41.96863 42.99729
40.0 0.02500 41.94152 42.98832
52.0 0.01923 41.91444 42.97980
38.0 0.02632 41.88741 42.97176
34.0 0.02941 41.86040 42.96419
36.0 0.02778 41.83344 42.95712
51.0 0.01961 41.80651 42.95054
54.0 0.01852 41.77961 42.94449
47.0 0.02128 41.75276 42.93896
49.0 0.02041 41.72594 42.93396
34.0 0.02941 41.69915 42.92951
48.0 0.02083 41.67241 42.92562
40.0 0.02500 41.64569 42.92231
49.0 0.02041 41.61901 42.91958
51.0 0.01961 41.59238 42.91745
41.0 0.02439 41.56577 42.91592
39.0 0.02564 41.53920 42.91502
40.0 0.02500 41.51267 42.91475
36.0 0.02778 41.48618 42.91512
35.0 0.02857 41.45971 42.91615
37.0 0.02703 41.43329 42.91785
41.0 0.02439 41.40690 42.92024
55.0 0.01818 41.38055 42.92332
43.0 0.02326 41.35423 42.92710
30.0 0.03333 41.32795 42.93159
49.0 0.02041 41.30170 42.93681
51.0 0.01961 41.27549 42.94276
43.0 0.02326 41.24931 42.94946
38.0 0.02632 41.22317 42.95690
50.0 0.02000 41.19707 42.96511
46.0 0.02174 41.17100 42.97408
36.0 0.02778 41.14496 42.98381
43.0 0.02326 41.11896 42.99433
48.0 0.02083 41.09300 43.00563
39.0 0.02564 41.06707 43.01770
52.0 0.01923 41.04117 43.03055
29.0 0.03448 41.01532 43.04418
28.0 0.0357 40.98949 43.05858
45.0 0.02222 40.96370 43.07375
39.0 0.02564 40.93795 43.08967
42.0 0.02381 40.91223 43.10635
52.0 0.01923 40.88654 43.12375
53.0 0.01887 40.86090 43.14187
42.0 0.02381 40.83528 43.16069
60.0 0.01667 40.80970 43.18017
42.0 0.02381 40.78416 43.20030
46.0 0.02174 40.75864 43.22104
41.0 0.02439 40.73317 43.24236
51.0 0.01961 40.70773 43.26422
40.0 0.02500 40.68232 43.28657
43.0 0.02326 40.65695 43.30936
50.0 0.02000 40.63161 43.33253
46.0 0.02174 40.60631 43.35604
47.0 0.02128 40.58104 43.37981
49.0 0.02041 40.55580 43.40376
43.0 0.02326 40.53060 43.42783
49.0 0.02041 40.50544 43.45193
54.0 0.01852 40.48030 43.47598
53.0 0.01887 40.45520 43.49986
45.0 0.02222 40.43014 43.52350
50.0 0.02000 40.40511 43.54679
54.0 0.01852 40.38012 43.56960
41.0 0.02439 40.35515 43.59184
46.0 0.02174 40.33022 43.61337
45.0 0.02222 40.30533 43.63408
59.0 0.01695 40.28047 43.65383
36.0 0.02778 40.25564 43.67249
47.0 0.02128 40.23085 43.68993
36.0 0.02778 40.20609 43.70602
42.0 0.02381 40.18136 43.72062
47.0 0.02128 40.15667 43.73359
44.0 0.02273 40.13201 43.74480
42.0 0.02381 40.10739 43.75412
39.0 0.02564 40.08280 43.76141
38.0 0.02632 40.05824 43.76656
55.0 0.01818 40.03371 43.76945
38.0 0.02632 40.00922 43.76995
48.0 0.02083 39.98476 43.76797
44.0 0.02273 39.96034 43.76341
42.0 0.02381 39.93595 43.75618
38.0 0.02632 39.91159 43.74621
41.0 0.02439 39.88726 43.73343
46.0 0.02174 39.86297 43.71779
54.0 0.01852 39.83871 43.69926
43.0 0.02326 39.81449 43.67780
39.0 0.02564 39.79029 43.65340
45.0 0.02222 39.76614 43.62606
48.0 0.02083 39.74201 43.59580
38.0 0.02632 39.71791 43.56265
50.0 0.02000 39.69386 43.52665
44.0 0.02273 39.66983 43.56634
38.0 0.02632 39.64583 43.52538
38.0 0.02632 39.62186 43.48177
48.0 0.02083 39.59793 43.43560
40.0 0.02500 39.57404 43.38696
44.0 0.02273 39.55017 43.33597
40.0 0.02500 39.52634 43.28273
40.0 0.02500 39.50254 43.22737
47.0 0.02128 39.47877 43.17000
49.0 0.02041 39.45504 43.11077
60.0 0.01667 39.43133 43.04980
38.0 0.02632 39.40766 42.98723
37.0 0.02703 39.38403 42.92319
27.0 0.0370 39.36042 42.85783
40.0 0.02500 39.33685 42.79126
47.0 0.02128 39.31330 42.72364
42.0 0.02381 39.28979 42.65508
36.0 0.02778 39.26632 42.58572
35.0 0.02857 39.24287 42.51568
44.0 0.02273 39.21946 42.44509
39.0 0.02564 39.19608 42.37405
39.0 0.02564 39.17273 42.30267
37.0 0.02703 39.14941 42.23106
41.0 0.02439 39.12613 42.15932
45.0 0.02222 39.10287 42.08754
39.0 0.02564 39.07965 42.01582
33.0 0.03030 39.05646 41.94422
50.0 0.02000 39.03330 41.87283
41.0 0.02439 39.01017 41.80172
30.0 0.03333 38.98708 41.73096
31.0 0.03226 38.96401 41.66059
39.0 0.02564 38.94098 41.59068
42.0 0.02381 38.91798 41.52128
34.0 0.02941 38.89501 41.45243
33.0 0.03030 38.87207 41.38416
40.0 0.02500 38.84916 41.31652
43.0 0.02326 38.82629 41.24955
45.0 0.02222 38.80344 41.18324
37.0 0.02703 38.78063 41.11765
28.0 0.0357 38.75785 41.05278
39.0 0.02564 38.73510 40.98866
40.0 0.02500 38.71238 40.92529
32.0 0.03125 38.68969 40.86268
42.0 0.02381 38.66703 40.80086
33.0 0.03030 38.64441 40.73981
27.0 0.0370 38.62181 40.67956
43.0 0.02326 38.59925 40.62009
34.0 0.02941 38.57671 40.56141
40.0 0.02500 38.55421 40.50351
43.0 0.02326 38.53174 40.44640
44.0 0.02273 38.50930 40.39006
43.0 0.02326 38.48689 40.33450
40.0 0.02500 38.46450 40.27971
37.0 0.02703 38.44216 40.22567
35.0 0.02857 38.41984 40.17239
28.0 0.0357 38.39755 40.11985
46.0 0.02174 38.37529 40.06805
29.0 0.03448 38.35307 40.01696
34.0 0.02941 38.33087 39.96659
39.0 0.02564 38.30870 39.91692
41.0 0.02439 38.28657 39.86794
44.0 0.02273 38.26446 39.81964
32.0 0.03125 38.24239 39.77201
30.0 0.03333 38.22034 39.72503
32.0 0.03125 38.19833 39.67870
42.0 0.02381 38.17634 39.63299
39.0 0.02564 38.15438 39.58790
35.0 0.02857 38.13246 39.54343
42.0 0.02381 38.11057 39.49955
41.0 0.02439 38.08870 39.45625
35.0 0.02857 38.06687 39.41352
42.0 0.02381 38.04507 39.37136
33.0 0.03030 38.02329 39.32973
41.0 0.02439 38.00154 39.28865
28.0 0.0357 37.97983 39.24810
36.0 0.02778 37.95815 39.20807
38.0 0.02632 37.93649 39.16853
45.0 0.02222 37.91486 39.12949
39.0 0.02564 37.89327 39.09093
29.0 0.03448 37.87170 39.05285
37.0 0.02703 37.85017 39.01522
41.0 0.02439 37.82866 38.97805
37.0 0.02703 37.80718 38.94133
39.0 0.02564 37.78573 38.90504
38.0 0.02632 37.76431 38.86917
35.0 0.02857 37.74292 38.83372
44.0 0.02273 37.72156 38.79868
33.0 0.03030 37.70023 38.76404
35.0 0.02857 37.67893 38.72979
41.0 0.02439 37.65766 38.69592
36.0 0.02778 37.63641 38.66243
35.0 0.02857 37.61520 38.62931
39.0 0.02564 37.59402 38.59654
39.0 0.02564 37.57286 38.56413
28.0 0.0357 37.55173 38.53206
39.0 0.02564 37.53064 38.50034
32.0 0.03125 37.50957 38.46895
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17.0 . . .
