#------------------------------------------------------------------------------
#$Date: 2019-11-02 07:52:27 +0200 (Sat, 02 Nov 2019) $
#$Revision: 221015 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/78/4127844.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_4127844
loop_
_publ_author_name
'Padial, Natalia M.'
'Castells-Gil, Javier'
'Almora-Barrios, Neyvis'
'Romero-Angel, María'
'da Silva, Iván'
'Barawi, Mariam'
'García-Sánchez, Alba'
'de la Peña O'Shea, Víctor A'
'Martí-Gastaldo, Carlos'
_publ_section_title
;
 Hydroxamate Titanium-Organic Frameworks and the Effect of
 Siderophore-Type Linkers over Their Photocatalytic Activity.
;
_journal_issue                   33
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13124
_journal_page_last               13133
_journal_paper_doi               10.1021/jacs.9b04915
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C24 H16 N6 O12 Ti2, 1.403(C3 H7 N O)'
_chemical_formula_sum            'C28.21 H25.82 N7.4 O13.4 Ti2'
_chemical_formula_weight         778.72
_chemical_name_mineral           MUV-11
_space_group_IT_number           145
_space_group_name_Hall           'P 32'
_space_group_name_H-M_alt        'P 32'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   18.1230(8)
_cell_length_b                   18.1230(8)
_cell_length_c                   11.2238(7)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298
_cell_measurement_theta_max      9.0209
_cell_measurement_theta_min      1.5044
_cell_volume                     3192.5(3)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'BL04 - MSPD Beamline at ALBA Synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.413070(1)
_diffrn_source                   Synchrotron
_exptl_crystal_density_diffrn    1.215
_pd_meas_scan_method             cont
_pd_proc_ls_prof_R_factor        1.05816237
_pd_proc_ls_prof_wR_expected     1.15307243
_pd_proc_ls_prof_wR_factor       1.4684827
_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.27353899
_refine_ls_R_factor_all          0.426454268
_refine_ls_shift/su_max          0.001
_cod_data_source_file            ja9b04915_si_002.cif
_cod_data_source_block           MUV-11
_cod_original_cell_volume        3192.5(4)
_cod_original_sg_symbol_Hall     '	P 32'
_cod_original_formula_sum        '	C28.21 H25.82 N7.40 O13.40 Ti2'
_cod_database_code               4127844
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-y, x-y, z-1/3 '
'-x+y, -x, z+1/3 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ti1 Ti 3 0.477(2) 0.310(2) 0.1705 1 6.4(5)
Ti4 Ti 3 0.8077(16) 0.9769(19) 0.526(2) 1 6.4(5)
C1a C 3 0.2164(17) 0.1727(12) 0.298(4) 1 1.8(2)
C16a C 3 0.1431(18) 0.126(3) 0.237(4) 1 1.8(2)
C13a C 3 0.0675(19) 0.096(5) 0.293(4) 1 1.8(2)
C10a C 3 0.0654(19) 0.113(5) 0.410(4) 1 1.8(2)
C7a C 3 0.1388(19) 0.160(4) 0.470(4) 1 1.8(2)
C4a C 3 0.2143(18) 0.190(3) 0.414(4) 1 1.8(2)
C22a C 3 0.2976(18) 0.205(3) 0.237(4) 1 1.8(2)
N13a N 3 0.302(3) 0.169(5) 0.134(6) 1 1.8(2)
O10a O 3 0.367(2) 0.269(5) 0.283(5) 1 1.8(2)
O13a O 3 0.380(3) 0.202(7) 0.083(6) 1 1.8(2)
C61a C 3 -0.016(2) 0.081(7) 0.470(5) 1 1.8(2)
N1a N 3 -0.020(3) 0.115(9) 0.576(6) 1 1.8(2)
O16a O 3 -0.086(2) 0.020(10) 0.421(6) 1 1.8(2)
O1a O 3 -0.098(3) 0.082(11) 0.627(6) 1 1.8(2)
H4a H 3 0.2736(19) 0.228(4) 0.463(4) 1 2.1(3)
H7a H 3 0.137(2) 0.175(5) 0.564(5) 1 2.1(3)
H13a H 3 0.0083(19) 0.058(8) 0.244(5) 1 2.1(3)
H16a H 3 0.1448(19) 0.111(5) 0.143(4) 1 2.1(3)
H_N13a H 3 0.250(3) 0.119(6) 0.096(7) 0.66666 2.1(3)
H_N1a H 3 0.033(4) 0.162(9) 0.616(7) 0.66666 2.1(3)
C1b C 3 0.6229(16) 0.2034(15) 0.295(4) 1 1.8(2)
C16b C 3 0.592(2) 0.169(2) 0.403(4) 1 1.8(2)
C13b C 3 0.620(4) 0.121(3) 0.458(5) 1 1.8(2)
C10b C 3 0.678(3) 0.107(3) 0.404(5) 1 1.8(2)
C7b C 3 0.709(3) 0.141(3) 0.296(4) 1 1.8(2)
C4b C 3 0.681(2) 0.189(2) 0.241(4) 1 1.8(2)
C22b C 3 0.593(2) 0.255(2) 0.237(4) 1 1.8(2)
N13b N 3 0.616(5) 0.280(5) 0.122(5) 1 1.8(2)
O10b O 3 0.545(4) 0.278(4) 0.295(5) 1 1.8(2)
O13b O 3 0.585(6) 0.329(5) 0.074(5) 1 1.8(2)
C61b C 3 0.708(5) 0.055(4) 0.462(5) 1 1.8(2)
N1b N 3 0.654(6) -0.011(6) 0.533(8) 1 1.8(2)
O16b O 3 0.787(5) 0.072(6) 0.447(7) 1 1.8(2)
O1b O 3 0.686(8) -0.056(7) 0.584(8) 1 1.8(2)
H4b H 3 0.706(3) 0.217(3) 0.154(5) 1 2.1(3)
H7b H 3 0.756(3) 0.130(4) 0.253(5) 1 2.1(3)
H13b H 3 0.595(5) 0.094(5) 0.545(5) 1 2.1(3)
H16b H 3 0.545(3) 0.181(3) 0.447(5) 1 2.1(3)
H_N13b H 3 0.653(7) 0.264(7) 0.075(5) 0.66666 2.1(3)
H_N1b H 3 0.592(6) -0.026(6) 0.546(10) 0.66666 2.1(3)
C1c C 3 0.5808(14) 0.5630(17) 0.305(4) 1 1.8(2)
C16c C 3 0.604(3) 0.6361(17) 0.245(4) 1 1.8(2)
C13c C 3 0.649(5) 0.7118(18) 0.301(4) 1 1.8(2)
C10c C 3 0.671(4) 0.7145(19) 0.416(4) 1 1.8(2)
C7c C 3 0.647(3) 0.6414(19) 0.476(4) 1 1.8(2)
C4c C 3 0.602(3) 0.5657(17) 0.420(4) 1 1.8(2)
C22c C 3 0.532(3) 0.4816(18) 0.245(4) 1 1.8(2)
N13c N 3 0.499(5) 0.478(2) 0.135(5) 1 1.8(2)
O10c O 3 0.521(6) 0.412(2) 0.296(5) 1 1.8(2)
O13c O 3 0.455(5) 0.399(2) 0.085(5) 1 1.8(2)
C61c C 3 0.719(6) 0.796(2) 0.476(5) 1 1.8(2)
N1c N 3 0.742(7) 0.799(2) 0.592(5) 1 1.8(2)
O16c O 3 0.741(9) 0.867(2) 0.418(5) 1 1.8(2)
O1c O 3 0.787(9) 0.877(2) 0.642(6) 1 1.8(2)
H4c H 3 0.583(5) 0.5067(18) 0.469(4) 1 2.1(3)
H7c H 3 0.665(4) 0.644(2) 0.570(5) 1 2.1(3)
H13c H 3 0.668(7) 0.7708(19) 0.252(5) 1 2.1(3)
H16c H 3 0.587(5) 0.6339(19) 0.151(4) 1 2.1(3)
H_N13c H 3 0.507(7) 0.531(3) 0.093(6) 0.66666 2.1(3)
H_N1c H 3 0.726(8) 0.745(2) 0.639(6) 0.66666 2.1(3)
C1_1 C 3 -0.099(3) 0.282(4) 0.187(5) 0.933(15) 0.6(13)
C2_1 C 3 0.055(3) 0.346(3) 0.185(5) 0.933(15) 0.6(13)
C3_1 C 3 -0.029(3) 0.262(4) 0.360(5) 0.933(15) 0.6(13)
N1_1 N 3 -0.028(3) 0.296(2) 0.242(5) 0.933(15) 0.6(13)
O1_1 O 3 -0.103(3) 0.308(5) 0.087(5) 0.933(15) 0.6(13)
H1_1 H 3 -0.151(3) 0.247(4) 0.235(5) 0.933(15) 0.7(16)
H2_1 H 3 0.090(3) 0.394(3) 0.233(6) 0.933(15) 0.7(16)
H3_1 H 3 0.081(3) 0.312(5) 0.176(5) 0.933(15) 0.7(16)
H4_1 H 3 0.047(3) 0.364(4) 0.109(5) 0.933(15) 0.7(16)
H5_1 H 3 -0.006(4) 0.226(4) 0.357(7) 0.933(15) 0.7(16)
H6_1 H 3 0.004(3) 0.308(5) 0.413(5) 0.933(15) 0.7(16)
H7_1 H 3 -0.086(3) 0.231(4) 0.388(6) 0.933(15) 0.7(16)
C1_2 C 3 0.217(5) 0.722(7) 0.786(9) 0.47(2) 0.6(13)
C2_2 C 3 0.073(5) 0.638(9) 0.861(10) 0.47(2) 0.6(13)
C3_2 C 3 0.101(6) 0.714(7) 0.668(9) 0.47(2) 0.6(13)
N1_2 N 3 0.134(5) 0.693(4) 0.772(7) 0.47(2) 0.6(13)
O1_2 O 3 0.250(6) 0.707(9) 0.872(11) 0.47(2) 0.6(13)
H1_2 H 3 0.252(5) 0.759(11) 0.720(11) 0.47(2) 0.7(16)
H2_2 H 3 0.043(7) 0.665(14) 0.892(9) 0.47(2) 0.7(16)
H3_2 H 3 0.034(6) 0.585(8) 0.826(14) 0.47(2) 0.7(16)
H4_2 H 3 0.102(6) 0.629(11) 0.924(11) 0.47(2) 0.7(16)
H5_2 H 3 0.062(7) 0.664(8) 0.627(9) 0.47(2) 0.7(16)
H6_2 H 3 0.071(8) 0.743(7) 0.692(14) 0.47(2) 0.7(16)
H7_2 H 3 0.146(7) 0.750(10) 0.617(11) 0.47(2) 0.7(16)
loop_
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_ls_weight
2.20190 13016.64400 13053.45238 0.00008
2.20790 13015.59600 13069.26728 0.00008
2.21390 13094.29200 13085.14275 0.00008
2.21990 12959.60500 13101.08577 0.00008
2.22590 13140.55500 13117.10405 0.00008
2.23190 13115.92300 13133.20614 0.00008
2.23790 13228.72300 13149.40149 0.00008
2.24390 13125.43100 13165.70056 0.00008
2.24990 13162.71300 13182.11491 0.00008
2.25590 13213.77800 13198.65732 0.00008
2.26190 13247.14900 13215.34193 0.00008
2.26790 13202.43300 13232.18442 0.00008
2.27390 13213.07300 13249.20213 0.00008
2.27990 13268.69300 13266.41427 0.00008
2.28590 13137.60100 13283.84218 0.00008
2.29190 13334.85600 13301.50954 0.00008
2.29790 13414.54000 13319.44269 0.00008
2.30390 13166.01500 13337.67092 0.00008
2.30990 13326.10400 13356.22691 0.00008
2.31590 13436.25800 13375.14711 0.00008
2.32190 13420.50300 13394.47228 0.00008
2.32790 13398.95300 13414.24807 0.00008
2.33390 13418.96100 13434.52569 0.00008
2.33990 13532.79200 13455.36274 0.00008
2.34590 13421.49700 13476.82406 0.00008
2.35190 13490.35800 13498.98291 0.00008
2.35790 13598.72400 13527.39109 0.00008
2.36390 13606.05300 13551.27166 0.00008
2.36990 13528.80100 13576.13503 0.00008
2.37590 13510.66200 13602.10342 0.00008
2.38190 13674.54900 13629.31672 0.00008
2.38790 13837.76900 13657.93558 0.00008
2.39390 13821.55900 13688.14517 0.00008
2.39990 13861.32300 13720.15962 0.00008
2.40590 13775.21900 13754.22761 0.00008
2.41190 13890.89400 13790.63909 0.00007
2.41790 13931.21300 13829.73358 0.00007
2.42390 13928.16600 13871.91056 0.00008
2.42990 13997.59900 13917.64231 0.00007
2.43590 14129.84700 13967.49013 0.00007
2.44190 14113.36200 14022.12486 0.00007
2.44790 14077.07600 14082.35316 0.00007
2.45390 14240.32600 14149.15174 0.00007
2.45990 14297.56700 14223.71300 0.00007
2.46590 14452.83000 14307.50850 0.00007
2.47190 14484.76400 14402.38195 0.00007
2.47790 14668.47700 14405.18580 0.00007
2.48390 14807.09500 14531.33246 0.00007
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2.49590 15080.96900 14852.07529 0.00007
2.50190 15232.74300 15061.63144 0.00007
2.50790 15503.93600 15320.14737 0.00007
2.51390 15781.33900 15647.05298 0.00007
2.51990 16055.18600 16070.05371 0.00007
2.52590 16546.49600 16626.66058 0.00006
2.53190 17261.93700 17364.15559 0.00006
2.53790 17950.57500 18336.73419 0.00006
2.54390 18949.24300 19598.62547 0.00006
2.54990 20136.09200 21192.07282 0.00005
2.55590 21913.85100 23128.37420 0.00005
2.56190 24115.31100 25358.19835 0.00004
2.56790 27176.05900 27727.63387 0.00004
2.57390 29717.53000 29933.27631 0.00004
2.57990 31577.24600 31537.57417 0.00003
2.58590 32479.78500 32128.99855 0.00003
2.59190 32121.07500 31570.62986 0.00003
2.59790 30321.44000 30079.91015 0.00003
2.60390 28196.90500 28044.08895 0.00004
2.60990 25767.39400 25816.51076 0.00004
2.61590 23379.01700 23653.56911 0.00004
2.62190 21364.28100 21717.71392 0.00005
2.62790 19708.13600 20086.67571 0.00005
2.63390 18507.78900 18772.36632 0.00006
2.63990 17548.75000 17746.26362 0.00006
2.64590 16901.02300 16961.28198 0.00006
2.65190 16339.08600 16366.48973 0.00006
2.65790 15938.28100 15915.46602 0.00007
2.66390 15707.83700 15570.03255 0.00007
2.66990 15446.14300 15300.97146 0.00007
2.67590 15145.00500 15087.05925 0.00007
2.68190 15067.90500 14920.36427 0.00007
2.68790 14892.02200 14776.81055 0.00007
2.69390 14734.82200 14656.20533 0.00007
2.69990 14631.78600 14553.60622 0.00007
2.70590 14549.37000 14465.45742 0.00007
2.71190 14324.15300 14389.11577 0.00007
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2.78390 13985.73700 13935.39325 0.00008
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2.82590 13709.27100 13831.70484 0.00008
2.83190 13820.19500 13820.66427 0.00008
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2.89190 13561.94900 13739.28489 0.00008
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2.90990 13597.55000 13722.62156 0.00008
2.91590 13637.14900 13717.85484 0.00008
2.92190 13639.49800 13713.55725 0.00008
2.92790 13551.76300 13709.81920 0.00008
2.93390 13634.93400 13706.78175 0.00008
2.93990 13585.17100 13704.65640 0.00008
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2.95190 13606.13900 13704.44710 0.00008
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2.96390 13594.87600 13712.71438 0.00008
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2.98190 13899.26500 13748.80743 0.00008
2.98790 13970.64100 13766.66394 0.00007
2.99390 14151.32200 13784.69627 0.00007
2.99990 14217.26200 13805.98746 0.00007
3.00590 14211.15500 13811.62543 0.00007
3.01190 14097.06700 13805.30366 0.00007
3.01790 14179.84600 13787.73628 0.00007
3.02390 14095.63700 13763.03505 0.00007
3.02990 13905.12300 13735.95904 0.00007
3.03590 13860.27500 13709.93756 0.00008
3.04190 13653.95000 13686.76484 0.00008
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3.05990 13668.98800 13637.61233 0.00008
3.06590 13515.51200 13626.95063 0.00008
3.07190 13563.81100 13618.30518 0.00008
3.07790 13634.94500 13611.21837 0.00008
3.08390 13606.85700 13605.32958 0.00008
3.08990 13544.69900 13600.37741 0.00008
3.09590 13599.08000 13596.18554 0.00008
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3.13790 13652.98300 13583.21816 0.00008
3.14390 13665.36000 13583.71682 0.00008
3.14990 13512.79900 13584.91089 0.00008
3.15590 13593.70200 13586.86561 0.00008
3.16190 13704.72700 13589.65943 0.00008
3.16790 13725.96300 13593.38590 0.00008
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3.23390 13964.05800 13749.59643 0.00007
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3.24590 14059.00000 13824.48985 0.00007
3.25190 13933.10600 13873.17209 0.00007
3.25790 14058.23100 13931.92624 0.00007
3.26390 14082.55000 14003.69559 0.00007
3.26990 14243.20000 14092.76176 0.00007
3.27590 14412.03800 14205.40573 0.00007
3.28190 14448.67200 14350.71807 0.00007
3.28790 14798.18000 14541.39497 0.00007
3.29390 14979.35300 14794.19354 0.00007
3.29990 15364.76800 15129.57429 0.00007
3.30590 15637.28100 15569.99559 0.00007
3.31190 16138.73100 16136.32155 0.00006
3.31790 16790.58100 16841.60746 0.00006
3.32390 17675.94200 17680.68237 0.00006
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