#\#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/2/20/00/2200009.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_2200009
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        R130106
_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
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.803
_refine_ls_extinction_coef       0.0021(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1970
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0155
_refine_ls_R_factor_gt           0.0150
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.2753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0387
_refine_ls_wR_factor_ref         0.0389
_reflns_number_gt                1925
_reflns_number_total             1970
_reflns_threshold_expression     I>2\s(I)
_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 helium-neon
_raman_measurement_device.excitation_laser_wavelength 780
_raman_measurement_device.configuration simple
_raman_measurement_device.resolution 4
_raman_measurement_device.power_on_sample 12
_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            R130106.rod
_rod_data_source.block           3500000
_rod_database.code               2200009
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
90.71747 0.0000000E+00
91.19958 4.424454
91.68170 8.316330
92.16382 9.991180
92.64594 10.13341
93.12805 10.20909
93.61017 10.20865
94.09229 9.421875
94.57440 6.913910
95.05651 5.851242
95.53863 6.440002
96.02074 7.733795
96.50286 9.088043
96.98498 9.938660
97.46709 9.853821
97.94921 9.132813
98.43133 7.263916
98.91344 5.989395
99.39556 5.104904
99.87768 4.546005
100.3598 3.978943
100.8419 3.105606
101.3240 1.958557
101.8061 1.030396
102.2883 0.4738460
102.7704 0.1733400
103.2525 1.9714000E-02
103.7346 0.1088560
104.2167 0.1506200
104.6988 0.1727450
105.1810 0.2264250
105.6631 0.3116300
106.1452 0.5024570
106.6273 0.7573390
107.1094 0.7281490
107.5915 0.4028780
108.0737 9.9179996E-03
108.5558 0.4494630
109.0379 0.9471130
109.5200 1.491730
110.0021 1.935104
110.4842 2.217422
110.9664 3.046143
111.4485 4.611237
111.9306 6.522095
112.4127 8.707962
112.8948 11.09052
113.3769 13.55531
113.8591 15.85318
114.3412 17.75386
114.8233 19.91948
115.3054 22.91818
115.7875 25.90425
116.2696 28.03238
116.7517 28.95276
117.2339 28.79938
117.7160 27.40542
118.1981 24.37590
118.6802 21.38793
119.1623 18.98508
119.6444 17.00640
120.1266 14.94968
120.6087 12.51981
121.0908 9.978371
121.5729 7.789070
122.0550 5.955208
122.5371 4.433754
123.0193 3.219002
123.5014 2.326210
123.9835 1.794876
124.4656 1.848564
124.9477 2.206177
125.4298 2.642189
125.9120 3.109718
126.3941 3.523590
126.8762 3.679741
127.3583 3.213051
127.8404 3.127876
128.3225 3.971260
128.8047 5.278290
129.2868 6.393311
129.7689 6.867882
130.2510 6.775955
130.7331 7.276794
131.2152 9.588684
131.6974 11.58601
132.1795 12.19462
132.6616 11.73473
133.1437 11.04956
133.6258 10.81531
134.1079 11.06345
134.5901 10.69736
135.0722 9.492607
135.5543 8.015701
136.0364 6.445099
136.5185 4.839561
137.0006 3.342232
137.4828 2.109413
137.9649 1.109116
138.4470 0.6370620
138.9291 1.267860
139.4112 2.209679
139.8933 2.468201
140.3755 1.728065
140.8576 0.6815870
141.3397 0.2447740
141.8218 0.3467710
142.3039 0.4918670
142.7860 0.3572010
143.2681 7.9535998E-02
143.7503 0.1997150
144.2324 1.098396
144.7145 2.143440
145.1966 2.763695
145.6787 2.951782
146.1608 3.003990
146.6430 3.181252
147.1251 3.505684
147.6072 3.736549
148.0893 3.822762
148.5714 4.325981
149.0535 4.706139
149.5357 4.962891
150.0178 5.095375
150.4999 5.113907
150.9820 5.021652
151.4641 4.770531
151.9462 4.188492
152.4284 3.564842
152.9105 3.134193
153.3926 2.991753
153.8747 3.026634
154.3568 2.959351
154.8389 2.798981
155.3211 2.500717
155.8032 1.808052
156.2853 1.045052
156.7674 0.6769790
157.2495 0.9613040
157.7316 1.699928
158.2138 2.022446
158.6959 1.616188
159.1780 1.204353
159.6601 0.8978730
160.1422 0.7138900
160.6243 0.6991580
161.1065 0.9183730
161.5886 1.313339
162.0707 1.590324
162.5528 1.629974
163.0349 1.675339
163.5170 1.960922
163.9991 2.442421
164.4813 2.737030
164.9634 2.550102
165.4455 2.049950
165.9276 1.622536
166.4097 1.328117
166.8918 1.070824
167.3740 0.7247310
167.8561 0.2596360
168.3382 0.1584400
168.8203 0.3985670
169.3024 0.5262600
169.7845 0.6111070
170.2667 0.6181870
170.7488 0.6267010
171.2309 0.8944320
171.7130 1.727005
172.1951 2.243294
172.6772 1.978271
173.1594 1.268059
173.6415 0.5652080
174.1236 0.1007840
174.6057 0.1361920
175.0878 0.1858670
175.5699 0.2465360
176.0521 0.5329130
176.5342 0.4275590
177.0163 6.4406998E-02
177.4984 0.3228150
177.9805 0.5657810
178.4626 0.6588290
178.9448 0.6770860
179.4269 0.4693830
179.9090 0.3381580
180.3911 0.3228680
180.8732 0.4548110
181.3553 0.8306730
181.8375 1.601654
182.3196 2.876801
182.8017 3.449490
183.2838 2.754158
183.7659 2.026264
184.2480 1.905651
184.7301 2.367729
185.2123 2.965557
185.6944 3.280670
186.1765 3.261513
186.6586 3.502556
187.1407 4.292259
187.6228 5.123173
188.1050 5.587265
188.5871 5.650715
189.0692 5.607334
189.5513 5.682098
190.0334 5.879745
190.5155 6.232582
190.9977 6.761078
191.4798 7.440262
191.9619 8.298733
192.4440 9.369747
192.9261 10.44439
193.4082 11.26458
193.8904 11.90943
194.3725 12.62181
194.8546 13.55270
195.3367 14.58723
195.8188 15.44215
196.3009 15.93742
196.7831 16.63039
197.2652 18.04837
197.7473 19.97794
198.2294 21.88023
198.7115 23.42323
199.1936 24.70760
199.6758 26.14522
200.1579 27.79455
200.6400 29.54894
201.1221 31.30912
201.6042 33.11226
202.0863 35.00095
202.5685 37.00878
203.0506 39.13060
203.5327 41.28507
204.0148 43.49485
204.4969 45.70367
204.9790 47.98386
205.4612 50.24713
205.9433 52.33170
206.4254 54.12794
206.9075 55.64207
207.3896 56.72436
207.8717 57.08589
208.3539 57.24791
208.8360 57.58280
209.3181 57.88866
209.8002 57.61460
210.2823 56.18945
210.7644 53.47414
211.2466 50.93650
211.7287 48.67347
212.2108 46.48573
212.6929 44.26007
213.1750 42.02728
213.6571 39.87994
214.1393 37.92097
214.6214 36.18524
215.1035 34.41912
215.5856 32.45872
216.0677 30.61518
216.5498 29.03111
217.0320 27.70727
217.5141 26.53590
217.9962 25.42215
218.4783 24.36431
218.9604 23.53258
219.4425 22.97036
219.9247 22.56370
220.4068 22.31099
220.8889 22.18182
221.3710 22.02271
221.8531 21.64458
222.3352 21.04159
222.8174 20.80196
223.2995 21.32249
223.7816 21.90927
224.2637 22.04036
224.7458 21.69393
225.2279 21.14631
225.7100 20.52240
226.1922 19.86029
226.6743 19.40585
227.1564 19.30939
227.6385 19.35295
228.1206 19.35008
228.6027 19.28983
229.0849 19.23287
229.5670 19.24538
230.0491 19.28814
230.5312 19.24554
231.0133 19.10809
231.4954 18.91505
231.9776 18.68935
232.4597 18.42023
232.9418 18.08596
233.4239 17.56995
233.9060 16.95506
234.3881 16.40649
234.8703 15.96393
235.3524 15.61486
235.8345 15.38338
236.3166 15.30326
236.7987 15.18996
237.2808 14.92784
237.7630 14.57445
238.2451 14.21621
238.7272 13.93533
239.2093 13.57666
239.6914 12.73385
240.1735 11.10659
240.6557 9.972912
241.1378 10.31608
241.6199 11.15614
242.1020 11.57999
242.5841 11.24467
243.0662 10.49282
243.5484 9.869617
244.0305 9.379105
244.5126 9.014816
244.9947 8.875294
245.4768 8.802765
245.9589 8.688385
246.4410 8.497986
246.9232 8.202309
247.4053 7.711174
247.8874 6.905899
248.3695 6.194550
248.8516 5.578747
249.3337 5.112373
249.8159 4.867287
250.2980 4.861885
250.7801 5.016121
251.2622 5.239811
251.7443 5.681114
252.2264 5.825970
252.7086 5.279331
253.1907 4.694698
253.6728 4.575146
254.1549 5.030800
254.6370 5.760838
255.1191 6.327076
255.6013 6.694889
256.0834 6.950611
256.5655 7.012005
257.0476 7.046658
257.5297 7.130249
258.0118 7.292942
258.4940 7.560612
258.9761 7.992695
259.4582 8.717484
259.9403 9.276466
260.4224 9.383320
260.9045 9.580135
261.3867 10.26594
261.8688 11.44254
262.3509 12.77683
262.8330 13.89209
263.3151 14.70986
263.7972 15.58610
264.2794 16.43192
264.7615 17.39153
265.2436 18.56757
265.7257 19.94260
266.2078 21.42006
266.6899 22.91243
267.1721 24.41745
267.6542 25.93806
268.1363 27.69345
268.6184 29.26775
269.1005 30.29450
269.5826 30.90167
270.0648 31.60322
270.5469 32.89089
271.0290 34.79965
271.5111 35.93134
271.9932 36.07194
272.4753 35.83442
272.9575 35.40906
273.4396 34.81385
273.9217 34.04057
274.4038 33.09336
274.8859 31.96090
275.3680 30.49285
275.8501 28.46192
276.3322 26.42696
276.8144 24.54677
277.2965 22.79464
277.7786 21.11562
278.2607 19.48738
278.7428 17.89802
279.2249 16.27690
279.7071 14.56430
280.1892 12.89017
280.6713 11.25260
281.1534 9.678371
281.6355 8.207390
282.1176 6.855122
282.5998 5.623707
283.0819 4.564064
283.5640 3.669941
284.0461 2.908230
284.5282 2.307957
285.0103 1.828133
285.4925 1.416481
285.9746 1.058426
286.4567 0.7482760
286.9388 0.4810300
287.4209 0.2694510
287.9030 5.8270000E-02
288.3852 0.1502150
288.8673 0.3657610
289.3494 0.6307300
289.8315 0.9598620
290.3136 1.240089
290.7957 1.313129
291.2779 1.149509
291.7600 0.9945910
292.2421 0.8736570
292.7242 0.7709050
293.2063 0.6973610
293.6884 0.6519240
294.1706 0.5550960
294.6527 0.3207780
295.1348 5.7457000E-02
295.6169 0.4305760
296.0990 0.8366580
296.5811 1.204990
297.0633 1.416855
297.5454 1.491051
298.0275 1.651318
298.5096 2.062202
298.9917 2.709381
299.4738 3.379417
299.9560 4.206730
300.4381 4.931400
300.9202 5.271965
301.4023 5.328312
301.8844 5.574646
302.3665 6.301708
302.8487 7.370594
303.3308 8.329372
303.8129 9.081165
304.2950 9.898945
304.7771 11.01056
305.2592 12.28614
305.7414 13.37133
306.2235 14.09620
306.7056 14.63916
307.1877 15.31458
307.6698 16.10950
308.1519 17.04992
308.6341 18.19950
309.1162 19.45935
309.5983 20.73916
310.0804 22.06213
310.5625 23.25389
311.0446 24.00202
311.5268 24.30505
312.0089 24.47282
312.4910 24.63997
312.9731 24.68534
313.4552 24.44487
313.9373 23.89632
314.4195 23.17632
314.9016 22.35351
315.3837 21.42463
315.8658 20.52753
316.3479 19.85792
316.8300 19.05642
317.3121 17.72770
317.7943 15.92078
318.2764 14.19043
318.7585 12.89032
319.2406 11.95021
319.7227 10.96272
320.2048 9.881313
320.6870 8.826736
321.1691 7.822735
321.6512 6.900421
322.1333 6.138023
322.6154 5.590839
323.0975 5.188396
323.5797 4.760090
324.0618 4.204361
324.5439 3.803143
325.0260 3.796356
325.5081 4.007389
325.9902 4.076107
326.4724 3.870396
326.9545 3.531704
327.4366 3.244789
327.9187 2.983906
328.4008 2.902504
328.8829 3.229515
329.3651 3.676018
329.8472 3.835262
330.3293 3.605350
330.8114 3.304646
331.2935 3.272701
331.7756 3.543129
332.2578 3.844963
332.7399 4.206360
333.2220 4.526478
333.7041 4.756821
334.1862 4.885403
334.6683 4.862705
335.1505 4.597645
335.6326 4.150478
336.1147 3.958572
336.5968 4.251316
337.0789 4.524067
337.5610 4.452862
338.0432 4.195648
338.5253 4.195812
339.0074 4.718670
339.4895 5.481972
339.9716 5.679451
340.4537 5.021126
340.9359 4.423645
341.4180 4.017540
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