#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2025-10-30 17:13:16 +0200 (Thu, 30 Oct 2025) $
#$Revision: 1382 $
#$URL: svn://172.16.1.111/rod/cif/2/20/00/2200008.rod $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2200008
loop_
_publ_author_name
'Bowman, Michael G.'
'Downs, Robert T.'
'Yang, Hexiong'
_publ_section_title
;
 Penikisite, BaMg~2~Al~2~(PO~4~)~3~(OH)~3~, isostructural with bjarebyite
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              4
_journal_page_last               5
_journal_paper_doi               10.1107/S1600536812051793
_journal_volume                  69
_journal_year                    2013
_chemical_compound_source        R130107
_chemical_formula_moiety         'Al4 H6 Mg3.94 Mn0.06 O30 P6, 2(Ba)'
_chemical_formula_sum            'Al2 Ba H3 Mg1.97 Mn0.03 O15 P3'
_chemical_formula_weight         576.77
_chemical_name_common            penikisite
_chemical_name_systematic
;
Barium dimagnesium dialuminium triphosphate trihydroxide
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.505(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9577(4)
_cell_length_b                   12.0150(5)
_cell_length_c                   4.9079(2)
_cell_measurement_reflns_used    6030
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.556
_cell_measurement_theta_min      2.870
_cell_volume                     519.37(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XtalDraw (Downs & Hall-Wallace, 2003)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  1
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7681
_diffrn_reflns_theta_full        32.55
_diffrn_reflns_theta_max         32.55
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    4.715
_exptl_absorpt_correction_T_max  0.7042
_exptl_absorpt_correction_T_min  0.6763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick 2005)'
_exptl_crystal_density_diffrn    3.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             549
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_cod_data_source_file            hb7009.cif
_cod_data_source_block           I
_cod_database_code               2237321
_raman_determination_method      experimental
_raman_measurement_device.location 'Arizona University'
_raman_measurement_device.company 'Thermo Scientific'
_raman_measurement_device.model  'Nicolet Almega XR'
_raman_measurement_device.optics_type microscope
_raman_measurement_device.microscope_system dispersive
_raman_measurement_device.microscope_objective_magnification 50
_raman_measurement_device.microscope_numerical_aperture 0.5
_raman_measurement_device.excitation_laser_type other
_raman_measurement_device.excitation_laser_wavelength 532
_raman_measurement_device.configuration simple
_raman_measurement_device.resolution 4
_raman_measurement_device.power_on_sample 15
_raman_measurement_device.direction_polarization unoriented
_raman_measurement_device.spot_size 1
_raman_measurement_device.diffraction_grating 400
_raman_measurement.environment   Air
_raman_measurement.environment_details
;
 The sample was measured in air.
;
_raman_measurement.temperature   300
_raman_measurement.pressure      100
_raman_measurement.background_subtraction no
_raman_measurement.background_subtraction_details
;
 No background subtraction method was applied.
;
_raman_measurement.baseline_correction no
_raman_measurement.baseline_correction_details
;
 No baseline correction method was applied.
;
_raman_measurement.integration_time 10
_rod_data_source.file            R130107.rod
_rod_data_source.block           3500000
_rod_database.code               2200008
loop_
_raman_complementary.id
_raman_complementary.method
1 XRD
loop_
_raman_measurement_device_calibration.id
_raman_measurement_device_calibration.standard
1 neon_lamp
loop_
_rod_related_entry.id
_rod_related_entry.code
_rod_related_entry.database
_rod_related_entry.uri
_rod_related_entry.description
1 2237321 COD http://www.crystallography.net/cod/2237321.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
89.84375 0.0000000E+00
90.32587 2.036072
90.80798 3.199364
91.29010 2.946953
91.77222 2.235016
92.25433 2.226860
92.73645 2.836800
93.21857 3.575119
93.70068 3.637703
94.18280 3.085876
94.66492 2.352036
95.14703 1.458153
95.62915 0.5643460
96.11127 1.7273000E-02
96.59338 0.1674040
97.07550 0.1352840
97.55762 5.9478998E-02
98.03973 0.3592530
98.52185 0.7314760
99.00397 1.184067
99.48608 1.625053
99.96820 2.005478
100.4503 2.385765
100.9324 2.687416
101.4146 2.661873
101.8967 2.229233
102.3788 1.867798
102.8609 1.868698
103.3430 2.356453
103.8251 2.569550
104.3073 2.386497
104.7894 1.922592
105.2715 1.679504
105.7536 1.800896
106.2357 2.033585
106.7178 2.111183
107.2000 1.737030
107.6821 1.668388
108.1642 2.202003
108.6463 3.402542
109.1284 4.162498
109.6105 4.190109
110.0927 3.819832
110.5748 3.463470
111.0569 2.926781
111.5390 2.631920
112.0211 2.777657
112.5032 3.609177
112.9854 4.218185
113.4675 4.424606
113.9496 4.310791
114.4317 4.039719
114.9138 3.278694
115.3959 2.535553
115.8781 2.114159
116.3602 2.119652
116.8423 2.246414
117.3244 2.553108
117.8065 3.057724
118.2886 3.598175
118.7708 3.967888
119.2529 4.218803
119.7350 4.080231
120.2171 4.369499
120.6992 4.831360
121.1813 4.755489
121.6635 4.499371
122.1456 4.195507
122.6277 4.123936
123.1098 4.288956
123.5919 4.518585
124.0740 4.988239
124.5562 5.490047
125.0383 5.568924
125.5204 5.368938
126.0025 5.181622
126.4846 5.342812
126.9667 5.553284
127.4489 5.552189
127.9310 4.888962
128.4131 3.929863
128.8952 3.502701
129.3773 3.709164
129.8594 4.181118
130.3416 4.539082
130.8237 4.775520
131.3058 4.864147
131.7879 4.701279
132.2700 4.376144
132.7521 4.317638
133.2343 4.662849
133.7164 5.100338
134.1985 4.969921
134.6806 4.240067
135.1627 3.464581
135.6448 3.028896
136.1270 2.947418
136.6091 2.915909
137.0912 2.953415
137.5733 2.997646
138.0554 2.749645
138.5375 2.108868
139.0197 1.487774
139.5018 1.233833
139.9839 1.443081
140.4660 1.613659
140.9481 1.639896
141.4302 1.538654
141.9124 1.556522
142.3945 1.803768
142.8766 2.019859
143.3587 1.921635
143.8408 1.363091
144.3229 0.7905460
144.8051 0.2947080
145.2872 0.1271820
145.7693 0.5050090
146.2514 0.8373030
146.7335 1.134438
147.2156 1.443031
147.6978 1.828278
148.1799 1.844963
148.6620 1.145245
149.1441 0.8699070
149.6262 1.954441
150.1083 1.403652
150.5905 2.9003000E-02
151.0726 0.7555540
151.5547 0.3207210
152.0368 0.1696400
152.5189 0.3340990
153.0010 0.1905630
153.4832 0.4200520
153.9653 3.5385001E-02
154.4474 0.6965560
154.9295 1.149025
155.4116 1.011047
155.8937 0.7469410
156.3759 0.5757370
156.8580 0.6841960
157.3401 0.6766740
157.8222 0.2638050
158.3043 0.3877940
158.7864 0.6616250
159.2686 9.7136997E-02
159.7507 0.7262500
160.2328 1.442532
160.7149 2.248066
161.1970 2.655792
161.6791 2.145138
162.1613 0.9022750
162.6434 0.1000860
163.1255 0.7319220
163.6076 1.808407
164.0897 2.447163
164.5718 1.941513
165.0540 1.278774
165.5361 0.8931690
166.0182 0.7879100
166.5003 0.8796160
166.9824 1.278030
167.4645 1.797878
167.9467 2.210247
168.4288 2.402027
168.9109 2.476494
169.3930 2.470699
169.8751 2.383278
170.3572 2.324234
170.8394 2.299274
171.3215 2.353104
171.8036 2.563385
172.2857 3.250534
172.7678 3.958801
173.2499 4.152359
173.7321 3.739052
174.2142 3.265224
174.6963 3.189919
175.1784 3.402901
175.6605 3.642445
176.1426 3.744179
176.6248 3.800785
177.1069 3.974434
177.5890 4.315216
178.0711 4.635498
178.5532 4.594780
179.0353 4.314842
179.5175 4.237862
179.9996 4.886417
180.4817 5.871635
180.9638 6.372551
181.4459 6.175640
181.9280 5.798347
182.4102 5.952938
182.8923 6.573589
183.3744 7.253588
183.8565 7.737789
184.3386 8.081507
184.8207 8.430080
185.3029 8.811888
185.7850 9.189445
186.2671 9.491983
186.7492 9.725729
187.2313 9.971348
187.7134 10.30835
188.1956 10.71391
188.6777 11.06672
189.1598 11.34563
189.6419 11.56870
190.1240 11.70203
190.6061 11.73649
191.0883 11.92373
191.5704 12.58615
192.0525 13.66626
192.5346 14.50738
193.0167 14.88625
193.4988 14.99719
193.9810 15.35363
194.4631 15.95042
194.9452 16.63562
195.4273 17.04857
195.9094 17.19726
196.3915 17.54210
196.8737 18.27401
197.3558 19.22149
197.8379 19.68685
198.3200 19.56624
198.8021 19.44273
199.2842 19.92516
199.7664 21.05296
200.2485 22.00817
200.7306 22.61500
201.2127 22.92121
201.6948 23.17149
202.1769 23.33629
202.6591 23.51876
203.1412 23.86006
203.6233 24.40149
204.1054 24.81086
204.5875 25.01500
205.0696 25.02549
205.5518 24.86696
206.0339 24.46235
206.5160 24.17643
206.9981 24.53404
207.4802 25.62844
207.9623 26.36939
208.4445 26.39576
208.9266 25.73035
209.4087 25.21818
209.8908 24.94236
210.3729 24.64780
210.8550 23.99651
211.3372 22.90062
211.8193 21.89237
212.3014 21.13987
212.7835 20.62745
213.2656 19.91940
213.7477 18.95347
214.2299 17.87191
214.7120 16.82886
215.1941 15.76342
215.6762 14.85469
216.1583 14.15329
216.6404 13.69875
217.1226 13.23958
217.6047 12.75290
218.0868 12.26210
218.5689 11.80805
219.0510 11.37313
219.5331 10.98755
220.0153 10.63966
220.4974 10.31587
220.9795 10.09639
221.4616 9.972725
221.9437 9.936104
222.4258 9.963409
222.9080 10.00394
223.3901 10.22034
223.8722 10.74920
224.3543 11.68232
224.8364 12.19457
225.3185 12.10332
225.8007 11.75555
226.2828 11.58670
226.7649 11.67554
227.2470 11.78006
227.7291 11.80802
228.2112 11.72892
228.6934 11.82274
229.1755 12.17028
229.6576 12.62272
230.1397 13.00391
230.6218 13.37942
231.1039 13.55250
231.5861 13.43123
232.0682 12.96725
232.5503 12.58726
233.0324 12.40486
233.5145 12.21531
233.9966 11.72234
234.4788 10.71407
234.9609 9.779160
235.4430 9.086922
235.9251 8.677555
236.4072 8.252998
236.8893 7.818810
237.3715 7.363243
237.8536 6.875122
238.3357 6.344807
238.8178 5.784763
239.2999 5.143753
239.7820 4.382217
240.2642 3.879833
240.7463 3.733620
241.2284 3.766438
241.7105 3.773590
242.1926 3.766197
242.6747 3.710236
243.1569 3.596741
243.6390 3.423233
244.1211 3.199112
244.6032 2.887924
245.0853 2.554859
245.5674 2.281765
246.0496 2.111485
246.5317 1.916416
247.0138 1.616112
247.4959 1.178753
247.9780 1.027569
248.4601 1.326836
248.9423 1.749065
249.4244 1.932648
249.9065 1.792278
250.3886 1.578373
250.8707 1.288860
251.3528 0.9129640
251.8350 0.7761500
252.3171 1.003452
252.7992 1.334179
253.2813 1.492901
253.7634 1.386730
254.2455 1.305630
254.7277 1.311974
255.2098 1.407112
255.6919 1.500805
256.1740 1.608681
256.6561 1.694370
257.1382 1.695133
257.6204 1.518719
258.1025 1.490837
258.5846 1.743462
259.0667 2.255486
259.5488 2.516506
260.0309 2.400856
260.5131 2.211266
260.9952 2.231316
261.4773 2.555851
261.9594 2.824722
262.4415 2.964638
262.9236 2.990456
263.4058 3.032997
263.8879 3.090706
264.3700 3.169430
264.8521 3.287102
265.3342 3.466190
265.8163 3.593853
266.2985 3.602768
266.7806 3.539864
267.2627 3.713654
267.7448 4.218842
268.2269 4.759693
268.7090 5.110420
269.1912 5.229912
269.6733 5.331905
270.1554 5.412949
270.6375 5.502113
271.1196 5.704201
271.6017 6.014057
272.0839 6.447773
272.5660 7.092743
273.0481 8.026943
273.5302 8.647198
274.0123 8.791958
274.4944 8.659695
274.9766 8.908379
275.4587 9.661449
275.9408 10.31445
276.4229 10.44841
276.9050 10.02680
277.3871 9.598980
277.8693 9.249466
278.3514 8.863228
278.8335 8.111446
279.3156 6.919250
279.7977 5.763279
280.2798 4.903275
280.7620 4.347118
281.2441 3.885208
281.7262 3.539780
282.2083 3.226311
282.6904 2.755554
283.1725 2.111599
283.6547 1.532444
284.1368 1.164639
284.6189 0.9923100
285.1010 0.7837220
285.5831 0.5242840
286.0652 0.2550890
286.5474 2.0405000E-02
287.0295 0.1793100
287.5116 0.3175200
287.9937 0.3427470
288.4758 0.2824940
288.9579 0.3064460
289.4401 0.4264220
289.9222 0.5684850
290.4043 0.6658670
290.8864 0.7156830
291.3685 0.6931190
291.8506 0.5709080
292.3328 0.3709830
292.8149 0.1293140
293.2970 0.1629940
293.7791 0.4054570
294.2612 0.4333420
294.7433 0.3036800
295.2255 0.2398220
295.7076 0.3030280
296.1897 0.4850350
296.6718 0.8486180
297.1539 1.385921
297.6360 1.846107
298.1182 1.935265
298.6003 1.776737
299.0824 1.676529
299.5645 1.707752
300.0466 1.846840
300.5287 2.077950
301.0109 2.394421
301.4930 2.760509
301.9751 3.145290
302.4572 3.561729
302.9393 4.034920
303.4214 4.607319
303.9036 5.181274
304.3857 5.645634
304.8678 6.017784
305.3499 6.371738
305.8320 6.690887
306.3141 7.042259
306.7963 7.501251
307.2784 8.092659
307.7605 8.764622
308.2426 9.633297
308.7247 10.56427
309.2068 11.24053
309.6890 11.19781
310.1711 11.00654
310.6532 11.17068
311.1353 11.78973
311.6174 12.52886
312.0995 13.43422
312.5817 14.27614
313.0638 14.70363
313.5459 14.28939
314.0280 13.61094
314.5101 12.97581
314.9922 12.43107
315.4744 11.92354
315.9565 11.47905
316.4386 11.05188
316.9207 10.59060
317.4028 10.22456
317.8849 9.695778
318.3671 8.816772
318.8492 7.595753
319.3313 6.441277
319.8134 5.352676
320.2955 4.452412
320.7776 3.849072
321.2598 3.950039
321.7419 3.941662
322.2240 3.539230
322.7061 2.814930
323.1882 2.204781
323.6703 1.952923
324.1525 1.750267
324.6346 1.428303
325.1167 0.7010310
325.5988 0.2076190
326.0809 4.9697999E-02
326.5630 0.1536140
327.0452 0.3383520
327.5273 0.7250210
328.0094 1.094955
328.4915 1.378494
328.9736 1.570835
329.4557 1.666691
329.9379 1.564701
330.4200 1.401535
330.9021 1.404804
331.3842 1.738441
331.8663 2.018822
332.3484 2.108940
332.8306 1.956356
333.3127 1.944683
333.7948 2.114365
334.2769 2.389759
334.7590 2.708847
335.2411 3.149017
335.7233 3.453163
336.2054 3.489925
336.6875 3.290745
337.1696 3.389641
337.6517 3.885437
338.1339 4.488750
338.6160 4.983631
339.0981 5.378613
339.5802 5.641582
340.0623 5.746426
340.5444 5.712715
341.0266 5.578709
341.5087 5.296688
341.9908 5.128532
342.4729 5.364437
342.9550 5.998291
343.4371 6.273254
343.9193 6.065365
344.4014 5.590229
344.8835 5.189804
345.3656 4.863350
345.8477 4.610691
346.3298 4.426926
346.8120 4.314083
347.2941 4.315205
347.7762 4.444923
348.2583 4.611805
348.7404 4.715984
349.2225 4.768661
349.7047 4.810635
350.1868 4.873816
350.6689 4.929291
351.1510 4.879904
351.6331 4.727892
352.1152 4.636616
352.5974 4.867287
353.0795 5.239662
353.5616 5.415756
354.0437 5.263031
354.5258 4.929626
355.0079 4.475912
355.4901 3.938580
355.9722 3.472185
356.4543 3.206591
356.9364 3.045033
357.4185 2.900011
357.9006 2.779886
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