#\#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/2/00/00/2000002.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_2000002
loop_
_publ_author_name
'Cadoni, Marcella'
'Ferraris, Giovanni'
_publ_section_title
;
 Penkvilksite-2<i>O</i>: Na~2~TiSi~4~O~11~&#x00B7;2H~2~O
;
_journal_coeditor_code           FA3162
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              87
_journal_page_last               90
_journal_paper_doi               10.1107/S0108270108031806
_journal_volume                  64
_journal_year                    2008
_chemical_compound_source        R130027
_chemical_formula_iupac          'Na2 Ti Si4 O11, 2H2 O'
_chemical_formula_moiety         'Na2 Ti Si4 O11, 2(H2 O)'
_chemical_formula_sum            'H4 Na2 O13 Si4 Ti'
_chemical_formula_weight         418.10
_chemical_name_common            'sodium titanosilicate hydrate'
_chemical_name_systematic
;
disodium titanium tetrasilicate dihydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2n'
_symmetry_space_group_name_H-M   'P n c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.320(2)
_cell_length_b                   8.7378(9)
_cell_length_c                   7.3854(8)
_cell_measurement_reflns_used    1306
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.5
_cell_volume                     1053.2(2)
_computing_cell_refinement       'SMART (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction
'SAINT-Plus (Bruker, 2004) and SADABS (Sheldrick, 2002)'
_computing_molecular_graphics    'ATOMS 6.2 (Dowty, 2002)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  1
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13075
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    1.427
_exptl_absorpt_correction_T_max  0.9720
_exptl_absorpt_correction_T_min  0.8705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_density_diffrn    2.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.133
_refine_diff_density_min         -1.131
_refine_ls_extinction_coef       0.0028(13)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+14.7729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                1109
_reflns_number_total             1306
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3162.cif
_cod_data_source_block           I
_cod_database_code               2016825
_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            R130027.rod
_rod_data_source.block           3500000
_rod_database.code               2000002
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 2016825 COD http://www.crystallography.net/cod/2016825.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
90.23535 0.0000000E+00
90.71747 2.818146
91.19958 4.644989
91.68170 11.50775
92.16382 15.63669
92.64594 16.64075
93.12805 16.54318
93.61017 16.05200
94.09229 14.20306
94.57440 9.233429
95.05651 5.854523
95.53863 4.808136
96.02074 5.282654
96.50286 6.593658
96.98498 8.266968
97.46709 9.595306
97.94921 11.21652
98.43133 12.08893
98.91344 13.78653
99.39556 16.70880
99.87768 20.56992
100.3598 24.90738
100.8419 29.49579
101.3240 34.27795
101.8061 38.75281
102.2883 42.92029
102.7704 46.98227
103.2525 51.23978
103.7346 55.84766
104.2167 60.91891
104.6988 65.92368
105.1810 69.57483
105.6631 70.93539
106.1452 69.78265
106.6273 67.24866
107.1094 65.31134
107.5915 63.36343
108.0737 61.02798
108.5558 58.19223
109.0379 54.91519
109.5200 51.85538
110.0021 49.72549
110.4842 48.88794
110.9664 47.38400
111.4485 45.32031
111.9306 42.77808
112.4127 39.54068
112.8948 35.72586
113.3769 31.65735
113.8591 27.72675
114.3412 24.06924
114.8233 20.20419
115.3054 15.65952
115.7875 11.11179
116.2696 7.208679
116.7517 4.169067
117.2339 1.810852
117.7160 0.2116390
118.1981 2.111328
118.6802 3.480652
119.1623 4.084991
119.6444 3.944061
120.1266 3.318726
120.6087 2.126587
121.0908 0.6908570
121.5729 0.3799130
122.0550 1.074738
122.5371 1.438080
123.0193 1.235291
123.5014 0.3490600
123.9835 0.1405030
124.4656 0.7527470
124.9477 2.157440
125.4298 3.300262
125.9120 3.821503
126.3941 4.050232
126.8762 4.747101
127.3583 6.163879
127.8404 7.670197
128.3225 9.028931
128.8047 10.35159
129.2868 11.78220
129.7689 13.41196
130.2510 15.23444
130.7331 17.14993
131.2152 19.41199
131.6974 21.53500
132.1795 22.91650
132.6616 23.97989
133.1437 25.72284
133.6258 29.12582
134.1079 34.61560
134.5901 39.42993
135.0722 42.95688
135.5543 46.43068
136.0364 50.52899
136.5185 55.31793
137.0006 60.44606
137.4828 65.45981
137.9649 70.32512
138.4470 75.43460
138.9291 81.07617
139.4112 86.88327
139.8933 92.67233
140.3755 98.56624
140.8576 103.9899
141.3397 108.2838
141.8218 111.6251
142.3039 113.1581
142.7860 111.9799
143.2681 108.3348
143.7503 103.0984
144.2324 95.36388
144.7145 86.65945
145.1966 78.13795
145.6787 69.92621
146.1608 62.47662
146.6430 56.14735
147.1251 51.06161
147.6072 46.54233
148.0893 43.13068
148.5714 40.39780
149.0535 38.72655
149.5357 38.18723
150.0178 38.40292
150.4999 38.88269
150.9820 39.67012
151.4641 40.64775
151.9462 41.66634
152.4284 42.88412
152.9105 44.45496
153.3926 46.42097
153.8747 48.69592
154.3568 51.05696
154.8389 53.44560
155.3211 56.01524
155.8032 58.70224
156.2853 61.58441
156.7674 64.79718
157.2495 68.42996
157.7316 72.38037
158.2138 76.20084
158.6959 79.55066
159.1780 83.15775
159.6601 87.21484
160.1422 91.65759
160.6243 96.41983
161.1065 101.5692
161.5886 106.9098
162.0707 111.5544
162.5528 115.3730
163.0349 118.6926
163.5170 121.6129
163.9991 124.1560
164.4813 126.4491
164.9634 128.7102
165.4455 130.6889
165.9276 131.9111
166.4097 132.2244
166.8918 131.8457
167.3740 131.0702
167.8561 129.9746
168.3382 128.1259
168.8203 125.0432
169.3024 121.1250
169.7845 116.7018
170.2667 111.9127
170.7488 106.6993
171.2309 100.8378
171.7130 93.95450
172.1951 87.09460
172.6772 80.41159
173.1594 73.97464
173.6415 67.84253
174.1236 62.06062
174.6057 56.62717
175.0878 51.63246
175.5699 47.29706
176.0521 43.12537
176.5342 39.01434
177.0163 35.05116
177.4984 31.41942
177.9805 28.25864
178.4626 25.60263
178.9448 23.05737
179.4269 20.19427
179.9090 17.76903
180.3911 16.15724
180.8732 15.18237
181.3553 14.41815
181.8375 13.55008
182.3196 12.64548
182.8017 11.82417
183.2838 11.00851
183.7659 10.27383
184.2480 9.671692
184.7301 9.204544
185.2123 8.826813
185.6944 8.481705
186.1765 8.158371
186.6586 7.961365
187.1407 8.137802
187.6228 8.265503
188.1050 8.081696
188.5871 7.553650
189.0692 6.698914
189.5513 5.392838
190.0334 3.643814
190.5155 2.075333
190.9977 0.7797700
191.4798 0.2957310
191.9619 1.158203
192.4440 1.780518
192.9261 2.371719
193.4082 3.303604
193.8904 4.437241
194.3725 5.200119
194.8546 5.108612
195.3367 4.579529
195.8188 4.496689
196.3009 5.119141
196.7831 5.769974
197.2652 6.018051
197.7473 5.924103
198.2294 5.577789
198.7115 4.916946
199.1936 4.013748
199.6758 3.169632
200.1579 2.345642
200.6400 1.659973
201.1221 1.268402
201.6042 1.061600
202.0863 0.7745360
202.5685 0.1784210
203.0506 0.7060090
203.5327 1.491974
204.0148 2.090088
204.4969 2.671509
204.9790 3.378662
205.4612 4.128372
205.9433 4.719772
206.4254 5.003845
206.9075 4.978683
207.3896 4.771927
207.8717 4.038895
208.3539 3.439240
208.8360 3.198517
209.3181 3.283859
209.8002 3.566925
210.2823 3.983536
210.7644 4.584869
211.2466 4.849518
211.7287 4.511795
212.2108 4.111130
212.6929 3.923721
213.1750 3.888596
213.6571 3.709625
214.1393 3.052292
214.6214 1.756027
215.1035 1.178101
215.5856 1.863663
216.0677 2.611191
216.5498 2.762650
217.0320 2.369629
217.5141 1.927826
217.9962 1.877243
218.4783 2.268646
218.9604 2.758301
219.4425 3.534470
219.9247 4.248184
220.4068 4.505966
220.8889 4.379150
221.3710 4.477707
221.8531 5.405991
222.3352 7.232681
222.8174 8.706726
223.2995 9.657196
223.7816 10.38995
224.2637 11.10837
224.7458 11.82784
225.2279 12.48543
225.7100 13.05127
226.1922 13.50188
226.6743 13.78708
227.1564 13.67540
227.6385 13.53786
228.1206 13.72734
228.6027 14.26505
229.0849 14.93427
229.5670 15.60150
230.0491 16.28168
230.5312 17.02122
231.0133 17.83755
231.4954 18.70975
231.9776 19.60799
232.4597 20.52771
232.9418 21.50278
233.4239 22.40633
233.9060 23.41927
234.3881 24.88031
234.8703 27.02560
235.3524 29.51237
235.8345 31.90596
236.3166 34.19138
236.7987 36.51401
237.2808 38.86563
237.7630 41.33266
238.2451 44.12970
238.7272 47.49951
239.2093 50.97766
239.6914 53.60583
240.1735 54.97777
240.6557 56.85637
241.1378 60.34427
241.6199 64.47195
242.1020 68.31900
242.5841 71.49873
243.0662 74.47583
243.5484 78.05762
244.0305 82.38785
244.5126 86.94229
244.9947 91.85764
245.4768 96.76343
245.9589 101.2318
246.4410 105.0996
246.9232 108.7873
247.4053 113.1207
247.8874 118.3331
248.3695 123.6190
248.8516 128.3315
249.3337 133.2472
249.8159 139.1248
250.2980 146.1979
250.7801 153.8435
251.2622 161.0350
251.7443 167.3685
252.2264 174.0729
252.7086 181.3197
253.1907 188.9683
253.6728 196.9541
254.1549 205.1921
254.6370 213.6492
255.1191 222.4406
255.6013 231.9174
256.0834 240.9730
256.5655 249.7520
257.0476 258.1345
257.5297 266.3020
258.0118 274.1505
258.4940 281.2262
258.9761 287.1151
259.4582 292.6189
259.9403 294.4355
260.4224 292.2196
260.9045 287.5222
261.3867 280.9773
261.8688 272.8032
262.3509 263.1858
262.8330 252.2286
263.3151 239.7616
263.7972 226.3472
264.2794 211.1096
264.7615 195.8898
265.2436 181.6231
265.7257 168.4252
266.2078 155.9607
266.6899 143.9157
267.1721 132.2931
267.6542 121.4442
268.1363 110.8790
268.6184 101.3305
269.1005 93.28064
269.5826 86.63989
270.0648 81.01927
270.5469 76.12769
271.0290 72.00208
271.5111 68.58591
271.9932 66.01648
272.4753 63.84563
272.9575 61.94009
273.4396 60.29527
273.9217 58.96582
274.4038 58.01195
274.8859 57.40291
275.3680 56.81380
275.8501 55.79037
276.3322 55.25769
276.8144 55.77277
277.2965 57.02069
277.7786 58.26819
278.2607 59.09013
278.7428 59.64163
279.2249 60.62413
279.7071 62.17854
280.1892 63.89899
280.6713 65.73227
281.1534 67.66019
281.6355 69.50792
282.1176 71.10292
282.5998 72.88435
283.0819 76.14795
283.5640 82.01544
284.0461 87.04797
284.5282 89.98547
285.0103 91.81958
285.4925 93.87798
285.9746 96.56390
286.4567 99.81670
286.9388 103.7144
287.4209 108.4833
287.9030 113.0129
288.3852 117.4091
288.8673 121.3407
289.3494 124.3220
289.8315 126.2341
290.3136 127.4117
290.7957 128.2095
291.2779 128.6172
291.7600 128.5927
292.2421 128.2195
292.7242 127.3572
293.2063 125.8186
293.6884 123.5777
294.1706 120.8514
294.6527 117.7014
295.1348 114.1197
295.6169 110.7633
296.0990 107.6611
296.5811 104.7877
297.0633 102.1009
297.5454 99.61728
298.0275 97.40002
298.5096 95.51874
298.9917 93.98080
299.4738 92.59319
299.9560 91.20534
300.4381 90.10837
300.9202 89.47345
301.4023 89.27675
301.8844 89.41086
302.3665 89.89529
302.8487 90.62921
303.3308 91.31526
303.8129 92.09894
304.2950 92.62399
304.7771 92.55484
305.2592 92.09283
305.7414 91.87491
306.2235 92.31415
306.7056 92.78123
307.1877 91.97792
307.6698 89.81148
308.1519 87.25584
308.6341 84.65735
309.1162 81.87111
309.5983 78.64444
310.0804 74.90442
310.5625 70.81841
311.0446 66.63965
311.5268 62.38576
312.0089 57.79526
312.4910 52.63345
312.9731 47.19562
313.4552 41.64317
313.9373 35.99527
314.4195 30.64906
314.9016 26.03552
315.3837 22.11797
315.8658 18.24615
316.3479 14.10063
316.8300 10.17206
317.3121 6.837753
317.7943 4.095398
318.2764 1.846573
318.7585 3.1677000E-02
319.2406 1.286407
319.7227 2.151794
320.2048 2.352341
320.6870 2.335159
321.1691 2.361923
321.6512 2.378723
322.1333 2.220032
322.6154 1.842819
323.0975 1.190369
323.5797 0.1331180
324.0618 1.351822
324.5439 3.086349
325.0260 5.187042
325.5081 7.471893
325.9902 9.576050
326.4724 11.35399
326.9545 13.04170
327.4366 14.95605
327.9187 17.03284
328.4008 19.54152
328.8829 22.82773
329.3651 26.42978
329.8472 29.87291
330.3293 33.07458
330.8114 36.02327
331.2935 38.55501
331.7756 40.65645
332.2578 43.55615
332.7399 47.72202
333.2220 52.34225
333.7041 56.82530
334.1862 61.19640
334.6683 65.93294
335.1505 71.38745
335.6326 77.38593
336.1147 82.88669
336.5968 87.81467
337.0789 92.52899
337.5610 97.00307
338.0432 101.3705
338.5253 106.0055
339.0074 111.1700
339.4895 116.5081
339.9716 121.0054
340.4537 124.7160
340.9359 127.6369
341.4180 129.8552
341.9001 131.2359
342.3822 131.4995
342.8643 130.5972
343.3464 128.9405
343.8286 126.9760
344.3107 124.4931
344.7928 122.0134
345.2749 119.7574
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