Revision: 21068
http://sourceforge.net/p/jmol/code/21068
Author: hansonr
Date: 2016-04-22 15:06:15 +0000 (Fri, 22 Apr 2016)
Log Message:
-----------
Removed Paths:
-------------
trunk/Jmol-datafiles/cif/c2cc34714h.cif
Deleted: trunk/Jmol-datafiles/cif/c2cc34714h.cif
===================================================================
--- trunk/Jmol-datafiles/cif/c2cc34714h.cif 2016-04-22 15:03:34 UTC (rev
21067)
+++ trunk/Jmol-datafiles/cif/c2cc34714h.cif 2016-04-22 15:06:15 UTC (rev
21068)
@@ -1,781 +0,0 @@
-# Electronic Supplementary Material (ESI) for Chemical Communications
-# This journal is \xA9 The Royal Society of Chemistry 2012
-
-
-data_global
-_journal_name_full Chem.Commun.
-_journal_coden_cambridge 0182
-_journal_year ?
-_journal_volume ?
-_journal_page_first ?
-_publ_contact_author_name 'Guillaume Maurin'
-_publ_contact_author_email gmau...@lpmc.univ-montp2.fr
-loop_
-_publ_author_name
-'Qingyuan Yang'
-'Christian Serre'
-'Thomas Devic'
-'Florence Ragon'
-'Vincent Guillerm'
-'Andrew Wiersum'
-'Philip Llewellyn'
-'Guillaume Maurin'
-'Chongli Zhong'
-
-data_Hydrd-Crystal06OPT-mine
-_database_code_depnum_ccdc_archive 'CCDC 889529'
-#TrackingRef '- UiO-66.cif'
-
-_audit_creation_date 2012-06-25
-_audit_creation_method 'Materials Studio'
-_symmetry_space_group_name_H-M F-43M
-_symmetry_Int_Tables_number 216
-_symmetry_cell_setting cubic
-loop_
-_symmetry_equiv_pos_as_xyz
-x,y,z
--x,-y,z
--x,y,-z
-x,-y,-z
-z,x,y
-z,-x,-y
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-y,-z,-x
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-y,x,z
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--z,y,-x
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-z,x+1/2,y+1/2
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--z,-x+1/2,y+1/2
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-z+1/2,-y+1/2,-x
--z+1/2,y+1/2,-x
--z+1/2,-y+1/2,x
-_cell_length_a 20.9784
-_cell_length_b 20.9784
-_cell_length_c 20.9784
-_cell_angle_alpha 90.0000
-_cell_angle_beta 90.0000
-_cell_angle_gamma 90.0000
-loop_
-_atom_site_label
-_atom_site_type_symbol
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-_atom_site_fract_z
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-H1 H 0.49355 0.28000 0.36445 0.00000 Uiso 1.00
-C25 C 0.49350 0.26745 0.31435 0.00000 Uiso 1.00
-O1 O 0.49740 0.17075 0.40545 0.00000 Uiso 1.00
-H25 H 0.59377 0.09377 0.40623 0.00000 Uiso 1.00
-C1 C 0.00410 0.15235 0.15235 0.00000 Uiso 1.00
-C13 C 0.49380 0.20285 0.29715 0.00000 Uiso 1.00
-O25 O 0.93273 0.06727 0.06727 0.00000 Uiso 1.00
-O29 O 0.04943 0.45057 0.45057 0.00000 Uiso 1.00
-Zr1 Zr 1.00000 0.12040 0.00000 0.00000 Uiso 1.00
-loop_
-_geom_bond_atom_site_label_1
-_geom_bond_atom_site_label_2
-_geom_bond_distance
-_geom_bond_site_symmetry_2
-_ccdc_geom_bond_type
-H1 C25 1.083 . S
-C25 C13 1.402 . A
-C25 C25 1.391 17 A
-O1 C1 1.273 51 A
-O1 Zr1 2.248 49_455 S
-H25 O25 0.963 51_655 S
-C1 C13 1.499 51 S
-C1 O1 1.273 51 A
-C1 O1 1.273 91 A
-C13 C1 1.499 51 S
-C13 C25 1.402 44 A
-O25 H25 0.963 36_654 S
-O25 Zr1 2.286 . S
-O25 Zr1 2.286 5_645 S
-O25 Zr1 2.286 10_656 S
-O29 Zr1 2.090 33_554 S
-O29 Zr1 2.090 30_565 S
-O29 Zr1 2.090 26_655 S
-Zr1 O25 2.286 3_755 S
-Zr1 O29 2.090 26_654 S
-Zr1 O29 2.090 28_655 S
-Zr1 O1 2.248 49_554 S
-Zr1 O1 2.248 51_655 S
-Zr1 O1 2.248 69_554 S
-Zr1 O1 2.248 71_655 S
-
-# Attachment '- UiO-67.cif'
-
-data_UiO-67rotF23-Crystal06Fullopt
-_database_code_depnum_ccdc_archive 'CCDC 889530'
-#TrackingRef '- UiO-67.cif'
-
-_audit_creation_date 2012-06-25
-_audit_creation_method 'Materials Studio'
-_symmetry_space_group_name_H-M F23
-_symmetry_Int_Tables_number 196
-_symmetry_cell_setting cubic
-loop_
-_symmetry_equiv_pos_as_xyz
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-_cell_length_a 27.0942
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-H1 H 0.39300 -0.78610 -0.52700 0.00000 Uiso 1.00
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-C1 C 0.35492 -0.79482 -0.51817 0.00000 Uiso 1.00
-C13 C 0.31863 -0.75858 -0.51972 0.00000 Uiso 1.00
-C25 C 0.38167 -0.38247 -0.00343 0.00000 Uiso 1.00
-C37 C 0.34265 -0.34350 -0.00585 0.00000 Uiso 1.00
-C49 C 0.26922 -0.26952 -0.00798 0.00000 Uiso 1.00
-C61 C 0.35515 -0.50500 -0.20655 0.00000 Uiso 1.00
-C73 C 0.31858 -0.50443 -0.24258 0.00000 Uiso 1.00
-O1 O 0.42643 -0.86827 -0.50367 0.00000 Uiso 1.00
-O13 O 0.42715 -0.49955 -0.13260 0.00000 Uiso 1.00
-H49 H 0.57260 -0.92740 -0.57260 0.00000 Uiso 1.00
-O25 O 0.94793 -0.94793 -0.94793 0.00000 Uiso 1.00
-O29 O 0.03828 -0.03828 -0.03828 0.00000 Uiso 1.00
-Zr1 Zr 0.50000 -0.50000 -0.90680 0.00000 Uiso 1.00
-loop_
-_geom_bond_atom_site_label_1
-_geom_bond_atom_site_label_2
-_geom_bond_distance
-_geom_bond_site_symmetry_2
-_ccdc_geom_bond_type
-H1 C1 1.085 . S
-H13 C13 1.086 . S
-H25 C61 1.085 . S
-H37 C73 1.085 . S
-C1 C13 1.391 . A
-C1 C37 1.400 13_544 A
-C13 C49 1.407 13_544 A
-C25 C37 1.496 . S
-C25 O13 1.273 30_554 A
-C25 O1 1.272 13 A
-C37 C1 1.400 13 A
-C37 C61 1.401 30_554 A
-C49 C13 1.407 13 A
-C49 C49 1.485 38_545 S
-C49 C73 1.408 30_554 A
-C61 C73 1.391 . A
-C61 C37 1.401 24_544 A
-C73 C49 1.408 24_544 A
-O1 C25 1.272 13_544 A
-O1 Zr1 2.252 9_654 S
-O13 C25 1.273 24_544 A
-O13 Zr1 2.244 3_654 S
-H49 O25 0.963 27_653 S
-O25 H49 0.963 24_533 S
-O25 Zr1 2.285 19_544 S
-O25 Zr1 2.285 33_653 S
-O25 Zr1 2.285 37_545 S
-O29 Zr1 2.089 35_545 S
-O29 Zr1 2.089 39_554 S
-O29 Zr1 2.089 17_645 S
-Zr1 O1 2.252 5_645 S
-Zr1 O1 2.252 7 S
-Zr1 O13 2.244 3_654 S
-Zr1 O13 2.244 4_544 S
-Zr1 O25 2.285 37_455 S
-Zr1 O25 2.285 38_635 S
-Zr1 O29 2.089 40_544 S
-Zr1 O29 2.089 39_544 S
-
-# Attachment '- UiO-68.cif'
-
-data_UiO-68-Cyrstal06Fullopt
-_database_code_depnum_ccdc_archive 'CCDC 889531'
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-
-_audit_creation_date 2012-06-25
-_audit_creation_method 'Materials Studio'
-_symmetry_space_group_name_H-M F-43M
-_symmetry_Int_Tables_number 216
-_symmetry_cell_setting cubic
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--z+1/2,y+1/2,-x
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-_cell_length_a 33.3310
-_cell_length_b 33.3310
-_cell_length_c 33.3310
-_cell_angle_alpha 90.0000
-_cell_angle_beta 90.0000
-_cell_angle_gamma 90.0000
-loop_
-_atom_site_label
-_atom_site_type_symbol
-_atom_site_fract_x
-_atom_site_fract_y
-_atom_site_fract_z
-_atom_site_U_iso_or_equiv
-_atom_site_adp_type
-_atom_site_occupancy
-H1 H 0.50542 -0.58567 -0.17648 0.00000 Uiso 1.00
-H25 H 0.50785 -0.63720 -0.22875 0.00000 Uiso 1.00
-H49 H 0.50883 -0.67893 -0.27032 0.00000 Uiso 1.00
-C1 C 0.50600 -0.61715 -0.16825 0.00000 Uiso 1.00
-C25 C 0.50735 -0.64670 -0.19765 0.00000 Uiso 1.00
-C49 C 0.50880 -0.70995 -0.26055 0.00000 Uiso 1.00
-O1 O 0.50165 -0.55950 -0.10745 0.00000 Uiso 1.00
-H73 H 0.55900 -0.94100 -0.55900 0.00000 Uiso 1.00
-C73 C 0.00288 -0.09588 -0.09588 0.00000 Uiso 1.00
-C85 C 0.00518 -0.12758 -0.12758 0.00000 Uiso 1.00
-C97 C 0.00863 -0.21942 -0.21942 0.00000 Uiso 1.00
-C109 C 0.00790 -0.18780 -0.18780 0.00000 Uiso 1.00
-O25 O 0.95767 -0.54233 -0.54233 0.00000 Uiso 1.00
-O29 O 0.03113 -0.46887 -0.46887 0.00000 Uiso 1.00
-Zr1 Zr 0.92430 -0.50000 -0.50000 0.00000 Uiso 1.00
-loop_
-_geom_bond_atom_site_label_1
-_geom_bond_atom_site_label_2
-_geom_bond_distance
-_geom_bond_site_symmetry_2
-_ccdc_geom_bond_type
-H1 C1 1.084 . S
-H25 C25 1.084 . S
-H49 C49 1.084 . S
-C1 C25 1.390 . A
-C1 C85 1.400 73_545 A
-C25 C109 1.409 73_545 A
-C49 C49 1.391 20_544 A
-C49 C97 1.407 73_545 A
-O1 C73 1.273 73_545 A
-O1 Zr1 2.249 9_654 S
-H73 O25 0.963 7 S
-C73 C85 1.496 . S
-C73 O1 1.273 73_455 A
-C73 O1 1.273 65_455 A
-C85 C1 1.400 65_455 A
-C85 C1 1.400 73_455 A
-C97 C49 1.407 65_455 A
-C97 C49 1.407 73_455 A
-C97 C109 1.491 . S
-C109 C25 1.409 65_455 A
-C109 C25 1.409 73_455 A
-O25 H73 0.963 10 S
-O25 Zr1 2.284 . S
-O25 Zr1 2.284 57_653 S
-O25 Zr1 2.284 77_635 S
-O29 Zr1 2.088 2_645 S
-O29 Zr1 2.088 58_455 S
-O29 Zr1 2.088 78_554 S
-Zr1 O25 2.284 4_544 S
-Zr1 O29 2.088 3_654 S
-Zr1 O29 2.088 2_645 S
-Zr1 O1 2.249 5_645 S
-Zr1 O1 2.249 6_654 S
-Zr1 O1 2.249 21_654 S
-Zr1 O1 2.249 22_645 S
-
-# Attachment '- Zr6-AzoBDC.cif'
-
-data_Zr6-AzoBDC-Crystal06Fullopt
-_database_code_depnum_ccdc_archive 'CCDC 889532'
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-
-_audit_creation_date 2012-06-25
-_audit_creation_method 'Materials Studio'
-_symmetry_space_group_name_H-M F23
-_symmetry_Int_Tables_number 196
-_symmetry_cell_setting cubic
-loop_
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-x,y,z
--x,-y,z
--x,y,-z
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--y+1/2,z,-x+1/2
-y+1/2,-z,-x+1/2
--y+1/2,-z,x+1/2
-x+1/2,y+1/2,z
--x+1/2,-y+1/2,z
--x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
-z+1/2,x+1/2,y
-z+1/2,-x+1/2,-y
--z+1/2,-x+1/2,y
--z+1/2,x+1/2,-y
-y+1/2,z+1/2,x
--y+1/2,z+1/2,-x
-y+1/2,-z+1/2,-x
--y+1/2,-z+1/2,x
-_cell_length_a 29.8623
-_cell_length_b 29.8623
-_cell_length_c 29.8623
-_cell_angle_alpha 90.0000
-_cell_angle_beta 90.0000
-_cell_angle_gamma 90.0000
-loop_
-_atom_site_label
-_atom_site_type_symbol
-_atom_site_fract_x
-_atom_site_fract_y
-_atom_site_fract_z
-_atom_site_U_iso_or_equiv
-_atom_site_adp_type
-_atom_site_occupancy
-H1 H -0.50555 -0.60200 0.19615 0.00000 Uiso 1.00
-H13 H -0.50785 -0.66485 0.25190 0.00000 Uiso 1.00
-H25 H -0.50640 -0.19710 0.58860 0.00000 Uiso 1.00
-H37 H -0.50880 -0.26000 0.64460 0.00000 Uiso 1.00
-C1 C -0.50325 -0.10875 0.60550 0.00000 Uiso 1.00
-C13 C -0.50630 -0.63665 0.18525 0.00000 Uiso 1.00
-C25 C -0.50570 -0.14590 0.63910 0.00000 Uiso 1.00
-C37 C -0.50760 -0.67130 0.21620 0.00000 Uiso 1.00
-C49 C -0.50680 -0.19045 0.62425 0.00000 Uiso 1.00
-C61 C -0.50835 -0.21600 0.70115 0.00000 Uiso 1.00
-C73 C -0.50815 -0.22520 0.65515 0.00000 Uiso 1.00
-N1 N -0.50882 -0.25423 0.72932 0.00000 Uiso 1.00
-O1 O -0.50215 -0.56865 0.11950 0.00000 Uiso 1.00
-O13 O -0.50157 -0.12053 0.56442 0.00000 Uiso 1.00
-H49 H -0.56588 -0.93412 0.56588 0.00000 Uiso 1.00
-O25 O -0.95277 -0.95277 0.95277 0.00000 Uiso 1.00
-O29 O -0.03478 -0.03478 0.03478 0.00000 Uiso 1.00
-Zr1 Zr -0.50000 -0.50000 0.08450 0.00000 Uiso 1.00
-loop_
-_geom_bond_atom_site_label_1
-_geom_bond_atom_site_label_2
-_geom_bond_distance
-_geom_bond_site_symmetry_2
-_ccdc_geom_bond_type
-H1 C13 1.085 . S
-H13 C37 1.083 . S
-H25 C49 1.083 . S
-H37 C73 1.086 . S
-C1 C25 1.498 . S
-C1 O1 1.269 13 A
-C1 O13 1.277 . A
-C13 C25 1.406 13_544 A
-C13 C37 1.388 . A
-C25 C13 1.406 13 A
-C25 C49 1.403 . A
-C37 C61 1.409 13_544 A
-C49 C73 1.389 . A
-C61 C37 1.409 13 A
-C61 C73 1.401 . A
-C61 N1 1.418 . S
-N1 N1 1.260 16_546 D
-O1 C1 1.269 13_544 A
-O1 Zr1 2.302 . S
-O13 Zr1 2.205 11 S
-H49 O25 0.965 27_356 S
-O25 H49 0.965 21_536 S
-O25 Zr1 2.284 39_346 S
-O25 Zr1 2.284 17_446 S
-O25 Zr1 2.284 33_446 S
-O29 Zr1 2.088 37 S
-O29 Zr1 2.088 19_545 S
-O29 Zr1 2.088 35_554 S
-Zr1 O1 2.302 2_445 S
-Zr1 O13 2.205 6_445 S
-Zr1 O13 2.205 8 S
-Zr1 O25 2.284 40_536 S
-Zr1 O25 2.284 39_356 S
-Zr1 O29 2.088 37_445 S
-Zr1 O29 2.088 38_445 S
-
-# Attachment '- Zr6-Cl2AzoBDC.cif'
-
-data_Zr6-Cl2AzoBDC-Crystal06Fullopt
-_database_code_depnum_ccdc_archive 'CCDC 889533'
-#TrackingRef '- Zr6-Cl2AzoBDC.cif'
-
-_audit_creation_date 2012-06-25
-_audit_creation_method 'Materials Studio'
-_symmetry_space_group_name_H-M F23
-_symmetry_Int_Tables_number 196
-_symmetry_cell_setting cubic
-loop_
-_symmetry_equiv_pos_as_xyz
-x,y,z
--x,-y,z
--x,y,-z
-x,-y,-z
-z,x,y
-z,-x,-y
--z,-x,y
--z,x,-y
-y,z,x
--y,z,-x
-y,-z,-x
--y,-z,x
-x,y+1/2,z+1/2
--x,-y+1/2,z+1/2
--x,y+1/2,-z+1/2
-x,-y+1/2,-z+1/2
-z,x+1/2,y+1/2
-z,-x+1/2,-y+1/2
--z,-x+1/2,y+1/2
--z,x+1/2,-y+1/2
-y,z+1/2,x+1/2
--y,z+1/2,-x+1/2
-y,-z+1/2,-x+1/2
--y,-z+1/2,x+1/2
-x+1/2,y,z+1/2
--x+1/2,-y,z+1/2
--x+1/2,y,-z+1/2
-x+1/2,-y,-z+1/2
-z+1/2,x,y+1/2
-z+1/2,-x,-y+1/2
--z+1/2,-x,y+1/2
--z+1/2,x,-y+1/2
-y+1/2,z,x+1/2
--y+1/2,z,-x+1/2
-y+1/2,-z,-x+1/2
--y+1/2,-z,x+1/2
-x+1/2,y+1/2,z
--x+1/2,-y+1/2,z
--x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
-z+1/2,x+1/2,y
-z+1/2,-x+1/2,-y
--z+1/2,-x+1/2,y
--z+1/2,x+1/2,-y
-y+1/2,z+1/2,x
--y+1/2,z+1/2,-x
-y+1/2,-z+1/2,-x
--y+1/2,-z+1/2,x
-_cell_length_a 29.9330
-_cell_length_b 29.9330
-_cell_length_c 29.9330
-_cell_angle_alpha 90.0000
-_cell_angle_beta 90.0000
-_cell_angle_gamma 90.0000
-loop_
-_atom_site_label
-_atom_site_type_symbol
-_atom_site_fract_x
-_atom_site_fract_y
-_atom_site_fract_z
-_atom_site_U_iso_or_equiv
-_atom_site_adp_type
-_atom_site_occupancy
-H1 H 0.50420 -0.66625 -0.25415 0.00000 Uiso 1.00
-H13 H 0.51277 -0.19138 -0.59102 0.00000 Uiso 1.00
-H25 H 0.51625 -0.25640 -0.64365 0.00000 Uiso 1.00
-C1 C 0.00345 -0.10615 -0.10730 0.00000 Uiso 1.00
-C13 C 0.50430 -0.63550 -0.18910 0.00000 Uiso 1.00
-C25 C 0.00637 -0.14222 -0.14232 0.00000 Uiso 1.00
-C37 C 0.50625 -0.67150 -0.21845 0.00000 Uiso 1.00
-C49 C 0.51100 -0.18635 -0.62685 0.00000 Uiso 1.00
-C61 C 0.51047 -0.21513 -0.70197 0.00000 Uiso 1.00
-C73 C 0.51298 -0.22243 -0.65588 0.00000 Uiso 1.00
-N1 N 0.51142 -0.25383 -0.72932 0.00000 Uiso 1.00
-O1 O 0.50215 -0.56570 -0.11975 0.00000 Uiso 1.00
-O13 O 0.50195 -0.11920 -0.56695 0.00000 Uiso 1.00
-Cl1 Cl 0.49830 -0.58295 -0.21455 0.00000 Uiso 1.00
-H37 H 0.56572 -0.93428 -0.56572 0.00000 Uiso 1.00
-O25 O 0.95282 -0.95282 -0.95282 0.00000 Uiso 1.00
-O29 O 0.03463 -0.03463 -0.03463 0.00000 Uiso 1.00
-Zr1 Zr 0.50000 -0.50000 -0.08440 0.00000 Uiso 1.00
-loop_
-_geom_bond_atom_site_label_1
-_geom_bond_atom_site_label_2
-_geom_bond_distance
-_geom_bond_site_symmetry_2
-_ccdc_geom_bond_type
-H1 C37 1.082 . S
-H13 C49 1.084 . S
-H25 C73 1.085 . S
-C1 C25 1.508 . S
-C1 O13 1.270 25_455 A
-C1 O1 1.267 37_455 A
-C13 C37 1.392 . A
-C13 Cl1 1.757 . S
-C13 C25 1.416 37_545 A
-C25 C13 1.416 37_455 A
-C25 C49 1.406 25_455 A
-C37 C61 1.402 13_545 A
-C49 C73 1.387 . A
-C49 C25 1.406 25_554 A
-C61 C73 1.399 . A
-C61 N1 1.419 . S
-C61 C37 1.402 13_554 A
-N1 N1 1.259 16_543 D
-O1 Zr1 2.234 . S
-O1 C1 1.267 37_545 A
-O13 C1 1.270 25_554 A
-O13 Zr1 2.259 9_654 S
-H37 O25 0.962 27_653 S
-O25 H37 0.962 24_533 S
-O25 Zr1 2.287 17_634 S
-O25 Zr1 2.287 35_644 S
-O25 Zr1 2.287 39_644 S
-O29 Zr1 2.090 37_455 S
-O29 Zr1 2.090 19 S
-O29 Zr1 2.090 33_554 S
-Zr1 O1 2.234 2_645 S
-Zr1 O13 2.259 5_645 S
-Zr1 O13 2.259 7 S
-Zr1 O25 2.287 39_654 S
-Zr1 O25 2.287 40_434 S
-Zr1 O29 2.090 37_545 S
-Zr1 O29 2.090 38_545 S
-
-
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