#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:36:43 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1190 $
#$URL: svn://172.16.1.111/rod/cif/2/20/00/2200010.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_2200010
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_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            R130107.rod
_rod_data_source.block           3500000
_rod_database.code               2200010
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
102.7704 0.0000000E+00
103.2525 0.2425000
103.7346 0.7321240
104.2167 1.293938
104.6988 1.980972
105.1810 2.573257
105.6631 2.977859
106.1452 3.461479
106.6273 2.750389
107.1094 1.964378
107.5915 1.510353
108.0737 1.012962
108.5558 0.4477770
109.0379 5.2825999E-02
109.5200 0.2542650
110.0021 0.1909410
110.4842 1.524788
110.9664 2.258911
111.4485 1.660988
111.9306 1.101410
112.4127 1.367752
112.8948 2.568909
113.3769 4.014084
113.8591 4.857079
114.3412 4.553841
114.8233 4.580986
115.3054 5.090973
115.7875 5.830086
116.2696 6.592079
116.7517 7.301575
117.2339 7.939705
117.7160 8.328613
118.1981 8.497360
118.6802 8.405418
119.1623 7.840622
119.6444 6.987183
120.1266 6.341621
120.6087 6.237617
121.0908 6.368637
121.5729 5.985374
122.0550 4.774376
122.5371 3.527367
123.0193 3.029991
123.5014 3.365479
123.9835 3.681137
124.4656 3.474266
124.9477 3.065559
125.4298 2.735413
125.9120 2.606667
126.3941 2.626114
126.8762 2.755409
127.3583 3.104919
127.8404 3.427208
128.3225 3.636330
128.8047 3.786987
129.2868 3.968285
129.7689 4.441002
130.2510 5.256226
130.7331 5.793159
131.2152 5.686218
131.6974 5.529045
132.1795 5.248932
132.6616 4.881447
133.1437 4.524757
133.6258 4.224606
134.1079 4.091141
134.5901 3.913464
135.0722 3.587769
135.5543 3.269283
136.0364 2.968445
136.5185 2.700077
137.0006 2.550999
137.4828 2.670280
137.9649 3.109325
138.4470 3.311535
138.9291 3.073200
139.4112 2.679630
139.8933 2.469143
140.3755 2.533363
140.8576 2.681309
141.3397 2.685711
141.8218 2.578117
142.3039 2.444904
142.7860 2.278595
143.2681 2.090576
143.7503 1.941738
144.2324 1.872581
144.7145 1.822330
145.1966 1.697468
145.6787 1.503895
146.1608 1.377556
146.6430 1.474045
147.1251 1.827301
147.6072 2.097775
148.0893 2.130161
148.5714 2.120834
149.0535 2.204742
149.5357 2.397964
150.0178 2.549026
150.4999 2.402863
150.9820 1.753914
151.4641 1.250584
151.9462 1.024353
152.4284 0.8960460
152.9105 0.6922680
153.3926 0.3553810
153.8747 9.5899999E-03
154.3568 0.1322210
154.8389 0.3530500
155.3211 0.6558110
155.8032 0.6773410
156.2853 0.5170060
156.7674 0.2656710
157.2495 3.9852001E-02
157.7316 0.3662530
158.2138 0.5610960
158.6959 0.4915390
159.1780 0.4607390
159.6601 0.5806770
160.1422 0.7952540
160.6243 0.7863850
161.1065 0.6666950
161.5886 0.4625470
162.0707 0.3035050
162.5528 0.2465820
163.0349 0.1775470
163.5170 2.3525000E-02
163.9991 0.3344730
164.4813 0.5493740
164.9634 0.4521560
165.4455 0.1843110
165.9276 8.1088997E-02
166.4097 0.2907710
166.8918 0.5747680
167.3740 0.6488530
167.8561 0.5016440
168.3382 0.3861850
168.8203 0.5087090
169.3024 0.7271960
169.7845 0.8774300
170.2667 0.8987540
170.7488 0.8257480
171.2309 0.7007290
171.7130 0.4177130
172.1951 0.2800980
172.6772 0.4429440
173.1594 0.7872050
173.6415 1.159847
174.1236 1.498795
174.6057 1.790146
175.0878 1.941490
175.5699 1.879112
176.0521 1.739235
176.5342 1.472996
177.0163 1.162193
177.4984 0.9387170
177.9805 0.8969500
178.4626 1.037815
178.9448 1.262459
179.4269 1.790154
179.9090 2.187183
180.3911 2.234100
180.8732 2.021763
181.3553 1.789028
181.8375 1.731228
182.3196 1.860683
182.8017 2.044041
183.2838 2.409889
183.7659 2.707329
184.2480 2.764477
184.7301 2.608772
185.2123 2.419643
185.6944 2.352242
186.1765 2.423943
186.6586 2.557732
187.1407 2.861591
187.6228 3.153126
188.1050 3.257454
188.5871 3.162701
189.0692 3.057182
189.5513 3.144455
190.0334 3.420910
190.5155 3.643879
190.9977 3.681080
191.4798 3.699234
191.9619 3.945133
192.4440 4.491367
192.9261 5.024654
193.4082 5.135571
193.8904 4.957470
194.3725 4.899467
194.8546 5.139156
195.3367 5.574608
195.8188 6.003250
196.3009 6.386906
196.7831 6.810711
197.2652 7.447514
197.7473 8.193048
198.2294 8.748535
198.7115 8.800411
199.1936 8.494083
199.6758 8.478327
200.1579 8.918472
200.6400 9.464022
201.1221 10.02300
201.6042 10.53714
202.0863 10.86060
202.5685 10.77599
203.0506 10.32229
203.5327 10.17761
204.0148 10.61997
204.4969 11.11392
204.9790 11.56221
205.4612 11.90584
205.9433 12.03587
206.4254 11.76676
206.9075 11.05732
207.3896 10.78552
207.8717 11.60150
208.3539 12.28082
208.8360 12.40446
209.3181 12.03975
209.8002 11.46180
210.2823 10.88171
210.7644 10.28203
211.2466 9.869053
211.7287 9.875164
212.2108 9.826086
212.6929 9.536558
213.1750 9.021385
213.6571 8.433311
214.1393 7.908634
214.6214 7.450191
215.1035 7.005938
215.5856 6.541592
216.0677 6.108959
216.5498 5.718115
217.0320 5.383072
217.5141 5.149109
217.9962 5.086422
218.4783 5.242334
218.9604 5.252903
219.4425 4.975037
219.9247 4.693584
220.4068 4.621565
220.8889 4.744509
221.3710 4.844885
221.8531 4.692135
222.3352 4.262283
222.8174 4.048904
223.2995 4.167915
223.7816 4.411551
224.2637 4.699886
224.7458 5.011818
225.2279 5.217333
225.7100 5.151623
226.1922 4.857059
226.6743 4.704025
227.1564 4.829302
227.6385 5.034679
228.1206 5.100922
228.6027 5.010811
229.0849 4.994793
229.5670 5.319653
230.0491 5.847757
230.5312 6.197821
231.0133 6.284138
231.4954 6.177502
231.9776 5.889675
232.4597 5.387915
232.9418 4.935129
233.4239 4.734943
233.9060 4.686600
234.3881 4.651217
234.8703 4.636093
235.3524 4.579025
235.8345 4.335867
236.3166 3.839489
236.7987 3.443445
237.2808 3.387314
237.7630 3.516207
238.2451 3.708969
238.7272 3.997705
239.2093 4.230581
239.6914 4.085865
240.1735 3.397377
240.6557 2.872667
241.1378 2.887249
241.6199 3.148947
242.1020 3.433603
242.5841 3.689770
243.0662 3.856714
243.5484 3.782623
244.0305 3.340759
244.5126 3.009344
244.9947 3.033920
245.4768 3.160318
245.9589 3.197863
246.4410 3.084606
246.9232 2.825527
247.4053 2.361790
247.8874 1.496159
248.3695 0.9196470
248.8516 0.8502770
249.3337 1.016157
249.8159 1.285349
250.2980 1.608023
250.7801 1.886353
251.2622 1.924644
251.7443 1.561813
252.2264 1.319754
252.7086 1.385939
253.1907 1.482485
253.6728 1.370649
254.1549 1.006561
254.6370 0.5726450
255.1191 0.3419840
255.6013 0.3750210
256.0834 0.5000800
256.5655 0.8513450
257.0476 1.177021
257.5297 1.272158
258.0118 1.120592
258.4940 0.8975410
258.9761 0.8561880
259.4582 1.138424
259.9403 1.237421
260.4224 1.043594
260.9045 0.7925210
261.3867 0.5878300
261.8688 0.4621090
262.3509 0.4362720
262.8330 0.5495220
263.3151 0.8691960
263.7972 1.088509
264.2794 1.173687
264.7615 1.205917
265.2436 1.170126
265.7257 1.104496
266.2078 1.127089
266.6899 1.380041
267.1721 1.931881
267.6542 2.260187
268.1363 2.227871
268.6184 2.152014
269.1005 2.170511
269.5826 2.275419
270.0648 2.399492
270.5469 2.482788
271.0290 2.524221
271.5111 2.558544
271.9932 2.527290
272.4753 2.546734
272.9575 2.707319
273.4396 2.965834
273.9217 3.209705
274.4038 3.369184
274.8859 3.444340
275.3680 3.430061
275.8501 3.291677
276.3322 3.128237
276.8144 2.962124
277.2965 2.793367
277.7786 2.623211
278.2607 2.456173
278.7428 2.286303
279.2249 2.078287
279.7071 1.883884
280.1892 1.598677
280.6713 1.056084
281.1534 0.4235840
281.6355 1.9175000E-02
282.1176 2.4619999E-03
282.5998 0.2188210
283.0819 0.3378890
283.5640 0.3310530
284.0461 0.2899360
284.5282 0.2115140
285.0103 0.1151850
285.4925 2.4126001E-02
285.9746 5.6111999E-02
286.4567 0.1170920
286.9388 0.1419620
287.4209 0.1261940
287.9030 9.4201997E-02
288.3852 1.4822000E-02
288.8673 6.5164998E-02
289.3494 8.0546997E-02
289.8315 1.5018000E-02
290.3136 8.4624998E-02
290.7957 0.1879230
291.2779 0.3087580
291.7600 0.2987590
292.2421 1.5530000E-02
292.7242 0.3334060
293.2063 0.5500130
293.6884 0.6094090
294.1706 0.5871370
294.6527 0.5256600
295.1348 0.4282360
295.6169 0.3905410
296.0990 0.4496800
296.5811 0.5447500
297.0633 0.6561970
297.5454 0.7752820
298.0275 0.8394430
298.5096 0.7779050
298.9917 0.6196160
299.4738 0.5476780
299.9560 0.5997750
300.4381 0.7008740
300.9202 0.7927090
301.4023 0.8908770
301.8844 1.080521
302.3665 1.448591
302.8487 1.906715
303.3308 2.183310
303.8129 2.165539
304.2950 2.168753
304.7771 2.408056
305.2592 2.780363
305.7414 2.982248
306.2235 2.845476
306.7056 2.592758
307.1877 2.692331
307.6698 3.221949
308.1519 3.703104
308.6341 3.988995
309.1162 4.123270
309.5983 4.157822
310.0804 4.094303
310.5625 3.988794
311.0446 3.890327
311.5268 3.789938
312.0089 3.773529
312.4910 3.969114
312.9731 4.211763
313.4552 4.296961
313.9373 4.180307
314.4195 3.973778
314.9016 3.787830
315.3837 3.617167
315.8658 3.399340
316.3479 3.051468
316.8300 2.708782
317.3121 2.497978
317.7943 2.414703
318.2764 2.373764
318.7585 2.380594
319.2406 2.379410
319.7227 2.134495
320.2048 1.260378
320.6870 0.4889240
321.1691 0.3728280
321.6512 0.7698440
322.1333 1.082939
322.6154 0.9981920
323.0975 0.6351930
323.5797 0.3613700
324.0618 0.2322710
324.5439 0.1060910
325.0260 0.1418590
325.5081 0.4024450
325.9902 0.4763150
326.4724 0.3045750
326.9545 2.1589999E-03
327.4366 0.3234710
327.9187 0.7013210
328.4008 0.9610250
328.8829 0.9839500
329.3651 0.9113240
329.8472 0.9093320
330.3293 1.005722
330.8114 1.120586
331.2935 1.159174
331.7756 1.115274
332.2578 1.176563
332.7399 1.496244
333.2220 1.804926
333.7041 1.865589
334.1862 1.700653
334.6683 1.536058
335.1505 1.521776
335.6326 1.647850
336.1147 1.802946
336.5968 2.006935
337.0789 2.210854
337.5610 2.422337
338.0432 2.621733
338.5253 2.768087
339.0074 2.849613
339.4895 2.851952
339.9716 2.708254
340.4537 2.276554
340.9359 1.979555
341.4180 1.953623
341.9001 2.084827
342.3822 2.273739
342.8643 2.492273
343.3464 2.652969
343.8286 2.604214
344.3107 2.214182
344.7928 1.966539
345.2749 2.038166
345.7570 2.138142
346.2391 1.962763
346.7213 1.533182
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