# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Chemical Science'

_journal_coden_Cambridge         1475
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Dr Pascal Yot'
_publ_contact_author_email       pascal.yot@univ-montp2.fr

_publ_section_title              
;
Large breathing of
the MOF MIL-47(V<sup>IV</sup>)
under mechanical pressure:
A joint experimental-modelling exploration
;
loop_
_publ_author_name
P.Yot
Q.Ma
J.Haines
Q.Yang
A.Ghoufi
T.Devic
C.Serre
V.Dmitriev
G.Ferey
C.Zhong
G.Maurin

# Attachment '- MIL-47(V)-Closedform140MPa.cif'

data_MIL-47(V)-Closedform140MPa
_database_code_depnum_ccdc_archive 'CCDC 846904'
#TrackingRef '- MIL-47(V)-Closedform140MPa.cif'

_audit_creation_date             2011-07-28
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a                   19.1325
_cell_length_b                   8.1228
_cell_length_c                   6.6060
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.3800
_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
O1 O 0.84020 0.64501 0.69197 0.04000 Uiso 1.00
O2 O 0.81116 0.92445 0.89136 0.04000 Uiso 1.00
C3 C 0.98485 0.56525 0.68302 0.04000 Uiso 1.00
H4 H 0.97428 0.60778 0.80123 0.04000 Uiso 1.00
C5 C 0.94851 0.46685 0.33997 0.04000 Uiso 1.00
H6 H 0.91413 0.44513 0.23627 0.04000 Uiso 1.00
C7 C 0.93073 0.53514 0.52210 0.04000 Uiso 1.00
C8 C 0.85849 0.60399 0.52932 0.04000 Uiso 1.00
O9 O 0.30909 0.42446 0.39150 0.04000 Uiso 1.00
O10 O 0.33812 0.14507 0.19206 0.04000 Uiso 1.00
C11 C 0.44643 0.53316 0.34008 0.04000 Uiso 1.00
H12 H 0.40520 0.56102 0.21737 0.04000 Uiso 1.00
C13 C 0.48280 0.43478 0.68312 0.04000 Uiso 1.00
H14 H 0.46951 0.38651 0.82565 0.04000 Uiso 1.00
C15 C 0.42866 0.46486 0.52222 0.04000 Uiso 1.00
C16 C 0.35641 0.39604 0.52946 0.04000 Uiso 1.00
V17 V 0.75104 0.74999 0.74996 0.04000 Uiso 1.00
O18 O 0.75104 0.62063 0.99997 0.04000 Uiso 1.00
O19 O 0.15980 0.14501 0.80803 0.04000 Uiso 1.00
O20 O 0.18884 0.42445 0.60864 0.04000 Uiso 1.00
C21 C 0.01515 0.06525 0.81698 0.04000 Uiso 1.00
H22 H 0.02572 0.10778 0.69877 0.04000 Uiso 1.00
C23 C 0.05149 0.96685 0.16003 0.04000 Uiso 1.00
H24 H 0.08587 0.94513 0.26373 0.04000 Uiso 1.00
C25 C 0.06927 0.03514 0.97790 0.04000 Uiso 1.00
C26 C 0.14151 0.10399 0.97068 0.04000 Uiso 1.00
O27 O 0.69091 0.92446 0.10850 0.04000 Uiso 1.00
O28 O 0.66188 0.64507 0.30794 0.04000 Uiso 1.00
C29 C 0.55357 0.03316 0.15992 0.04000 Uiso 1.00
H30 H 0.59480 0.06102 0.28263 0.04000 Uiso 1.00
C31 C 0.51720 0.93478 0.81688 0.04000 Uiso 1.00
H32 H 0.53049 0.88651 0.67435 0.04000 Uiso 1.00
C33 C 0.57134 0.96486 0.97778 0.04000 Uiso 1.00
C34 C 0.64359 0.89604 0.97054 0.04000 Uiso 1.00
V35 V 0.24896 0.24999 0.75004 0.04000 Uiso 1.00
O36 O 0.24896 0.12063 0.50003 0.04000 Uiso 1.00
O37 O 0.15980 0.35499 0.30803 0.04000 Uiso 1.00
O38 O 0.18884 0.07555 0.10864 0.04000 Uiso 1.00
C39 C 0.01515 0.43475 0.31698 0.04000 Uiso 1.00
H40 H 0.02572 0.39222 0.19877 0.04000 Uiso 1.00
C41 C 0.05149 0.53315 0.66003 0.04000 Uiso 1.00
H42 H 0.08587 0.55487 0.76373 0.04000 Uiso 1.00
C43 C 0.06927 0.46486 0.47790 0.04000 Uiso 1.00
C44 C 0.14151 0.39601 0.47068 0.04000 Uiso 1.00
O45 O 0.69091 0.57554 0.60850 0.04000 Uiso 1.00
O46 O 0.66188 0.85493 0.80794 0.04000 Uiso 1.00
C47 C 0.55357 0.46684 0.65992 0.04000 Uiso 1.00
H48 H 0.59480 0.43898 0.78263 0.04000 Uiso 1.00
C49 C 0.51720 0.56522 0.31688 0.04000 Uiso 1.00
H50 H 0.53049 0.61349 0.17435 0.04000 Uiso 1.00
C51 C 0.57134 0.53514 0.47778 0.04000 Uiso 1.00
C52 C 0.64359 0.60396 0.47054 0.04000 Uiso 1.00
V53 V 0.24896 0.25001 0.25004 0.04000 Uiso 1.00
O54 O 0.24896 0.37937 0.00003 0.04000 Uiso 1.00
O55 O 0.84020 0.85499 0.19197 0.04000 Uiso 1.00
O56 O 0.81116 0.57555 0.39136 0.04000 Uiso 1.00
C57 C 0.98485 0.93475 0.18302 0.04000 Uiso 1.00
H58 H 0.97428 0.89222 0.30123 0.04000 Uiso 1.00
C59 C 0.94851 0.03315 0.83997 0.04000 Uiso 1.00
H60 H 0.91413 0.05487 0.73627 0.04000 Uiso 1.00
C61 C 0.93073 0.96486 0.02210 0.04000 Uiso 1.00
C62 C 0.85849 0.89601 0.02932 0.04000 Uiso 1.00
O63 O 0.30909 0.07554 0.89150 0.04000 Uiso 1.00
O64 O 0.33812 0.35493 0.69206 0.04000 Uiso 1.00
C65 C 0.44643 0.96684 0.84008 0.04000 Uiso 1.00
H66 H 0.40520 0.93898 0.71737 0.04000 Uiso 1.00
C67 C 0.48280 0.06522 0.18312 0.04000 Uiso 1.00
H68 H 0.46951 0.11349 0.32565 0.04000 Uiso 1.00
C69 C 0.42866 0.03514 0.02222 0.04000 Uiso 1.00
C70 C 0.35641 0.10396 0.02946 0.04000 Uiso 1.00
V71 V 0.75104 0.75001 0.24996 0.04000 Uiso 1.00
O72 O 0.75104 0.87937 0.49997 0.04000 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
O1 V17 1.988 . S
O1 C8 1.218 . A
O2 V17 1.982 . S
O2 C62 1.221 1_556 S
C3 H4 0.900 . S
C3 C7 1.407 . A
C3 C41 1.329 1_655 A
C5 H6 0.904 . S
C5 C7 1.406 . A
C5 C39 1.329 1_655 A
C7 C8 1.497 . S
C8 O56 1.221 . S
O9 C16 1.221 . A
O9 V53 1.982 . A
O10 C70 1.218 . S
O10 V53 1.988 . A
C11 C15 1.406 . A
C11 H12 1.080 . S
C11 C49 1.406 . S
C13 C15 1.407 . A
C13 H14 1.080 . S
C13 C47 1.406 . S
C15 C16 1.498 . S
C16 O64 1.218 . S
V17 O45 1.982 . A
V17 O46 1.988 . A
V17 O72 1.957 . S
V17 O18 1.957 . S
O18 V71 1.957 1_556 S
O19 V35 1.988 . S
O19 C26 1.218 . A
O20 V35 1.982 . S
O20 C44 1.221 . S
C21 H22 0.900 . S
C21 C25 1.407 . A
C21 C59 1.329 1_455 A
C23 H24 0.904 . S
C23 C25 1.406 1_564 A
C23 C57 1.329 1_455 A
C25 C23 1.406 1_546 A
C25 C26 1.497 . S
C26 O38 1.221 1_556 S
O27 C34 1.221 1_554 A
O27 V71 1.982 . A
O28 C52 1.218 . S
O28 V71 1.988 . A
C29 C33 1.406 1_544 A
C29 H30 1.080 . S
C29 C67 1.406 . S
C31 C33 1.407 . A
C31 H32 1.080 . S
C31 C65 1.406 . S
C33 C29 1.406 1_566 A
C33 C34 1.498 . S
C34 O27 1.221 1_556 A
C34 O46 1.218 . S
V35 O63 1.982 . A
V35 O64 1.988 . A
V35 O54 1.957 1_556 S
V35 O36 1.957 . S
O36 V53 1.957 . S
O37 V53 1.988 . S
O37 C44 1.218 . A
O38 V53 1.982 . S
O38 C26 1.221 1_554 S
C39 H40 0.900 . S
C39 C43 1.407 . A
C39 C5 1.329 1_455 A
C41 H42 0.904 . S
C41 C43 1.406 . A
C41 C3 1.329 1_455 A
C43 C44 1.497 . S
O45 C52 1.221 . A
C47 C51 1.406 . A
C47 H48 1.080 . S
C49 C51 1.407 . A
C49 H50 1.080 . S
C51 C52 1.498 . S
V53 O54 1.957 . S
O54 V35 1.957 1_554 S
O55 V71 1.988 . S
O55 C62 1.218 . A
O56 V71 1.982 . S
C57 H58 0.900 . S
C57 C61 1.407 . A
C57 C23 1.329 1_655 A
C59 H60 0.904 . S
C59 C61 1.406 1_546 A
C59 C21 1.329 1_655 A
C61 C59 1.406 1_564 A
C61 C62 1.497 . S
C62 O2 1.221 1_554 S
O63 C70 1.221 1_556 A
C65 C69 1.406 1_566 A
C65 H66 1.080 . S
C67 C69 1.407 . A
C67 H68 1.080 . S
C69 C65 1.406 1_544 A
C69 C70 1.498 . S
C70 O63 1.221 1_554 A
V71 O18 1.957 1_554 S
V71 O72 1.957 . S

# Attachment '- MIL-47(V)-Closedform350MPa.cif'

data_MIL-47(V)-Closedform350MPa
_database_code_depnum_ccdc_archive 'CCDC 846905'
#TrackingRef '- MIL-47(V)-Closedform350MPa.cif'

_audit_creation_date             2011-07-28
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a                   19.2096
_cell_length_b                   7.5403
_cell_length_c                   6.5903
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.5200
_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
O1 O 0.18961 0.43958 0.60398 0.04000 Uiso 1.00
O2 O 0.15889 0.13911 0.80248 0.04000 Uiso 1.00
C3 C 0.05160 0.54230 0.65937 0.04000 Uiso 1.00
H4 H 0.08650 0.56879 0.76328 0.04000 Uiso 1.00
C5 C 0.01374 0.43572 0.31332 0.04000 Uiso 1.00
H6 H 0.02390 0.39443 0.19234 0.04000 Uiso 1.00
C7 C 0.06874 0.47373 0.47412 0.04000 Uiso 1.00
C8 C 0.14157 0.40561 0.46565 0.04000 Uiso 1.00
O9 O 0.66166 0.63909 0.30242 0.04000 Uiso 1.00
O10 O 0.69239 0.93961 0.10396 0.04000 Uiso 1.00
C11 C 0.51648 0.56420 0.31331 0.04000 Uiso 1.00
H12 H 0.52916 0.61050 0.16808 0.04000 Uiso 1.00
C13 C 0.55440 0.45781 0.65945 0.04000 Uiso 1.00
H14 H 0.59608 0.42203 0.78110 0.04000 Uiso 1.00
C15 C 0.57152 0.52638 0.47415 0.04000 Uiso 1.00
C16 C 0.64435 0.59439 0.46564 0.04000 Uiso 1.00
V17 V 0.24862 0.25000 0.75002 0.04000 Uiso 1.00
O18 O 0.24863 0.39007 0.00003 0.04000 Uiso 1.00
O19 O 0.81039 0.93958 0.89602 0.04000 Uiso 1.00
O20 O 0.84111 0.63911 0.69752 0.04000 Uiso 1.00
C21 C 0.94840 0.04230 0.84063 0.04000 Uiso 1.00
H22 H 0.91350 0.06879 0.73672 0.04000 Uiso 1.00
C23 C 0.98626 0.93572 0.18668 0.04000 Uiso 1.00
H24 H 0.97610 0.89443 0.30766 0.04000 Uiso 1.00
C25 C 0.93126 0.97373 0.02588 0.04000 Uiso 1.00
C26 C 0.85843 0.90561 0.03435 0.04000 Uiso 1.00
O27 O 0.33834 0.13909 0.19758 0.04000 Uiso 1.00
O28 O 0.30761 0.43961 0.39604 0.04000 Uiso 1.00
C29 C 0.48352 0.06420 0.18669 0.04000 Uiso 1.00
H30 H 0.47084 0.11050 0.33192 0.04000 Uiso 1.00
C31 C 0.44560 0.95781 0.84055 0.04000 Uiso 1.00
H32 H 0.40392 0.92203 0.71890 0.04000 Uiso 1.00
C33 C 0.42848 0.02638 0.02585 0.04000 Uiso 1.00
C34 C 0.35565 0.09439 0.03436 0.04000 Uiso 1.00
V35 V 0.75138 0.75000 0.74998 0.04000 Uiso 1.00
O36 O 0.75137 0.89007 0.49997 0.04000 Uiso 1.00
O37 O 0.81039 0.56042 0.39602 0.04000 Uiso 1.00
O38 O 0.84111 0.86089 0.19752 0.04000 Uiso 1.00
C39 C 0.94840 0.45770 0.34063 0.04000 Uiso 1.00
H40 H 0.91350 0.43121 0.23672 0.04000 Uiso 1.00
C41 C 0.98626 0.56428 0.68668 0.04000 Uiso 1.00
H42 H 0.97610 0.60557 0.80766 0.04000 Uiso 1.00
C43 C 0.93126 0.52627 0.52588 0.04000 Uiso 1.00
C44 C 0.85843 0.59439 0.53435 0.04000 Uiso 1.00
O45 O 0.33834 0.36091 0.69758 0.04000 Uiso 1.00
O46 O 0.30761 0.06039 0.89604 0.04000 Uiso 1.00
C47 C 0.48352 0.43580 0.68669 0.04000 Uiso 1.00
H48 H 0.47084 0.38950 0.83192 0.04000 Uiso 1.00
C49 C 0.44560 0.54219 0.34055 0.04000 Uiso 1.00
H50 H 0.40392 0.57797 0.21890 0.04000 Uiso 1.00
C51 C 0.42848 0.47362 0.52585 0.04000 Uiso 1.00
C52 C 0.35565 0.40561 0.53436 0.04000 Uiso 1.00
V53 V 0.75138 0.75000 0.24998 0.04000 Uiso 1.00
O54 O 0.75137 0.60993 0.99997 0.04000 Uiso 1.00
O55 O 0.18961 0.06042 0.10398 0.04000 Uiso 1.00
O56 O 0.15889 0.36089 0.30248 0.04000 Uiso 1.00
C57 C 0.05160 0.95770 0.15937 0.04000 Uiso 1.00
H58 H 0.08650 0.93121 0.26328 0.04000 Uiso 1.00
C59 C 0.01374 0.06428 0.81332 0.04000 Uiso 1.00
H60 H 0.02390 0.10557 0.69234 0.04000 Uiso 1.00
C61 C 0.06874 0.02627 0.97412 0.04000 Uiso 1.00
C62 C 0.14157 0.09439 0.96565 0.04000 Uiso 1.00
O63 O 0.66166 0.86091 0.80242 0.04000 Uiso 1.00
O64 O 0.69239 0.56039 0.60396 0.04000 Uiso 1.00
C65 C 0.51648 0.93580 0.81331 0.04000 Uiso 1.00
H66 H 0.52916 0.88950 0.66808 0.04000 Uiso 1.00
C67 C 0.55440 0.04219 0.15945 0.04000 Uiso 1.00
H68 H 0.59608 0.07797 0.28110 0.04000 Uiso 1.00
C69 C 0.57152 0.97362 0.97415 0.04000 Uiso 1.00
C70 C 0.64435 0.90561 0.96564 0.04000 Uiso 1.00
V71 V 0.24862 0.25000 0.25002 0.04000 Uiso 1.00
O72 O 0.24863 0.10993 0.50003 0.04000 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
O1 C8 1.224 . A
O1 V17 1.983 . S
O2 V17 1.992 . S
O2 C62 1.219 . A
C3 H4 0.907 . S
C3 C7 1.409 . A
C3 C41 1.305 1_455 S
C5 C7 1.411 . A
C5 H6 0.904 . S
C5 C39 1.305 1_455 S
C7 C8 1.499 . S
C8 O56 1.219 . A
O9 C16 1.220 . A
O9 V53 1.991 . A
O10 C70 1.224 1_554 A
O10 V53 1.983 . S
C11 C15 1.411 . A
C11 H12 1.080 . S
C11 C49 1.409 . S
C13 C15 1.409 . A
C13 H14 1.080 . S
C13 C47 1.409 . S
C15 C16 1.499 . S
C16 O64 1.224 . A
V17 O45 1.991 . A
V17 O46 1.983 . S
V17 O72 1.957 . S
V17 O18 1.957 1_556 S
O18 V71 1.957 . S
O18 V17 1.957 1_554 S
O19 C26 1.224 1_556 A
O19 V35 1.983 . S
O20 V35 1.992 . S
O20 C44 1.219 . A
C21 H22 0.907 . S
C21 C25 1.409 1_546 A
C21 C59 1.305 1_655 S
C23 C25 1.411 . A
C23 H24 0.904 . S
C23 C57 1.305 1_655 S
C25 C21 1.409 1_564 A
C25 C26 1.499 . S
C26 O19 1.224 1_554 A
C26 O38 1.219 . A
O27 C34 1.220 . A
O27 V71 1.991 . A
O28 C52 1.224 . A
O28 V71 1.983 . S
C29 C33 1.411 . A
C29 H30 1.080 . S
C29 C67 1.409 . S
C31 C33 1.409 1_566 A
C31 H32 1.080 . S
C31 C65 1.409 . S
C33 C31 1.409 1_544 A
C33 C34 1.499 . S
C34 O46 1.224 1_554 A
V35 O63 1.991 . A
V35 O64 1.983 . S
V35 O54 1.957 . S
V35 O36 1.957 . S
O36 V53 1.957 . S
O37 C44 1.224 . A
O37 V53 1.983 . S
O38 V53 1.992 . S
C39 H40 0.907 . S
C39 C43 1.409 . A
C39 C5 1.305 1_655 S
C41 C43 1.411 . A
C41 H42 0.904 . S
C41 C3 1.305 1_655 S
C43 C44 1.499 . S
O45 C52 1.220 . A
O46 C34 1.224 1_556 A
C47 C51 1.411 . A
C47 H48 1.080 . S
C49 C51 1.409 . A
C49 H50 1.080 . S
C51 C52 1.499 . S
V53 O54 1.957 1_554 S
O54 V53 1.957 1_556 S
O55 C62 1.224 1_554 A
O55 V71 1.983 . S
O56 V71 1.992 . S
C57 H58 0.907 . S
C57 C61 1.409 1_564 A
C57 C23 1.305 1_455 S
C59 C61 1.411 . A
C59 H60 0.904 . S
C59 C21 1.305 1_455 S
C61 C57 1.409 1_546 A
C61 C62 1.499 . S
C62 O55 1.224 1_556 A
O63 C70 1.220 . A
C65 C69 1.411 . A
C65 H66 1.080 . S
C67 C69 1.409 1_544 A
C67 H68 1.080 . S
C69 C67 1.409 1_566 A
C69 C70 1.499 . S
C70 O10 1.224 1_556 A
V71 O72 1.957 . S

# Attachment '- MIL-47(V)-Openform.cif'

data_MIL-47(V)-Openform\(2)
_database_code_depnum_ccdc_archive 'CCDC 846906'
#TrackingRef '- MIL-47(V)-Openform.cif'

_audit_creation_date             2011-07-21
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a                   16.6568
_cell_length_b                   13.5806
_cell_length_c                   6.7393
_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
O1 O 0.66478 0.66140 0.34583 0.04000 Uiso 1.00
C2 C 0.53285 0.53226 0.32265 0.04000 Uiso 1.00
H3 H 0.55822 0.55701 0.18387 0.04000 Uiso 1.00
O4 O 0.16478 0.16140 0.84583 0.04000 Uiso 1.00
C5 C 0.03285 0.03226 0.82265 0.04000 Uiso 1.00
H6 H 0.05822 0.05701 0.68387 0.04000 Uiso 1.00
O7 O 0.83522 0.66140 0.65417 0.04000 Uiso 1.00
C8 C 0.96715 0.53226 0.67735 0.04000 Uiso 1.00
H9 H 0.94178 0.55701 0.81613 0.04000 Uiso 1.00
O10 O 0.33522 0.16140 0.15417 0.04000 Uiso 1.00
C11 C 0.46715 0.03226 0.17735 0.04000 Uiso 1.00
H12 H 0.44178 0.05701 0.31613 0.04000 Uiso 1.00
O13 O 0.16478 0.33860 0.65417 0.04000 Uiso 1.00
C14 C 0.03285 0.46774 0.67735 0.04000 Uiso 1.00
H15 H 0.05822 0.44299 0.81613 0.04000 Uiso 1.00
O16 O 0.66478 0.83860 0.15417 0.04000 Uiso 1.00
C17 C 0.53285 0.96774 0.17735 0.04000 Uiso 1.00
H18 H 0.55822 0.94299 0.31613 0.04000 Uiso 1.00
O19 O 0.33522 0.33860 0.34583 0.04000 Uiso 1.00
C20 C 0.46715 0.46774 0.32265 0.04000 Uiso 1.00
H21 H 0.44178 0.44299 0.18387 0.04000 Uiso 1.00
O22 O 0.83522 0.83860 0.84583 0.04000 Uiso 1.00
C23 C 0.96715 0.96774 0.82265 0.04000 Uiso 1.00
H24 H 0.94178 0.94299 0.68387 0.04000 Uiso 1.00
O25 O 0.33522 0.33860 0.65417 0.04000 Uiso 1.00
C26 C 0.46715 0.46774 0.67735 0.04000 Uiso 1.00
H27 H 0.44178 0.44299 0.81613 0.04000 Uiso 1.00
O28 O 0.83522 0.83860 0.15417 0.04000 Uiso 1.00
C29 C 0.96715 0.96774 0.17735 0.04000 Uiso 1.00
H30 H 0.94178 0.94299 0.31613 0.04000 Uiso 1.00
O31 O 0.16478 0.33860 0.34583 0.04000 Uiso 1.00
C32 C 0.03285 0.46774 0.32265 0.04000 Uiso 1.00
H33 H 0.05822 0.44299 0.18387 0.04000 Uiso 1.00
O34 O 0.66478 0.83860 0.84583 0.04000 Uiso 1.00
C35 C 0.53285 0.96774 0.82265 0.04000 Uiso 1.00
H36 H 0.55822 0.94299 0.68387 0.04000 Uiso 1.00
O37 O 0.83522 0.66140 0.34583 0.04000 Uiso 1.00
C38 C 0.96715 0.53226 0.32265 0.04000 Uiso 1.00
H39 H 0.94178 0.55701 0.18387 0.04000 Uiso 1.00
O40 O 0.33522 0.16140 0.84583 0.04000 Uiso 1.00
C41 C 0.46715 0.03226 0.82265 0.04000 Uiso 1.00
H42 H 0.44178 0.05701 0.68387 0.04000 Uiso 1.00
O43 O 0.66478 0.66140 0.65417 0.04000 Uiso 1.00
C44 C 0.53285 0.53226 0.67735 0.04000 Uiso 1.00
H45 H 0.55822 0.55701 0.81613 0.04000 Uiso 1.00
O46 O 0.16478 0.16140 0.15417 0.04000 Uiso 1.00
C47 C 0.03285 0.03226 0.17735 0.04000 Uiso 1.00
H48 H 0.05822 0.05701 0.31613 0.04000 Uiso 1.00
C49 C 0.56627 0.56531 0.50000 0.04000 Uiso 1.00
C50 C 0.63552 0.63529 0.50000 0.04000 Uiso 1.00
C51 C 0.06627 0.06531 0.00000 0.04000 Uiso 1.00
C52 C 0.13552 0.13529 0.00000 0.04000 Uiso 1.00
C53 C 0.93373 0.56531 0.50000 0.04000 Uiso 1.00
C54 C 0.86448 0.63529 0.50000 0.04000 Uiso 1.00
C55 C 0.43373 0.06531 0.00000 0.04000 Uiso 1.00
C56 C 0.36448 0.13529 0.00000 0.04000 Uiso 1.00
C57 C 0.06627 0.43469 0.50000 0.04000 Uiso 1.00
C58 C 0.13552 0.36471 0.50000 0.04000 Uiso 1.00
C59 C 0.56627 0.93469 0.00000 0.04000 Uiso 1.00
C60 C 0.63552 0.86471 0.00000 0.04000 Uiso 1.00
C61 C 0.43373 0.43469 0.50000 0.04000 Uiso 1.00
C62 C 0.36448 0.36471 0.50000 0.04000 Uiso 1.00
C63 C 0.93373 0.93469 0.00000 0.04000 Uiso 1.00
C64 C 0.86448 0.86471 0.00000 0.04000 Uiso 1.00
V65 V 0.75000 0.75000 0.25000 0.04000 Uiso 1.00
V66 V 0.75000 0.75000 0.75000 0.04000 Uiso 1.00
V67 V 0.25000 0.25000 0.75000 0.04000 Uiso 1.00
V68 V 0.25000 0.25000 0.25000 0.04000 Uiso 1.00
O69 O 0.75000 0.67690 0.00000 0.04000 Uiso 1.00
O70 O 0.25000 0.17690 0.50000 0.04000 Uiso 1.00
O71 O 0.25000 0.32310 0.00000 0.04000 Uiso 1.00
O72 O 0.75000 0.82310 0.50000 0.04000 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
O1 V65 1.970 . S
O1 C50 1.201 . A
C2 C20 1.402 . S
C2 C49 1.393 . A
C2 H3 1.080 . S
O4 V67 1.970 . S
O4 C52 1.201 1_556 A
C5 C23 1.402 1_445 S
C5 C51 1.393 1_556 A
C5 H6 1.080 . S
O7 V66 1.970 . S
O7 C54 1.201 . A
C8 C14 1.402 1_655 S
C8 C53 1.393 . A
C8 H9 1.080 . S
O10 V68 1.970 . S
O10 C56 1.201 . A
C11 C17 1.402 1_545 S
C11 C55 1.393 . A
C11 H12 1.080 . S
O13 V67 1.970 . S
O13 C58 1.201 . A
C14 C8 1.402 1_455 S
C14 C57 1.393 . A
C14 H15 1.080 . S
O16 V65 1.970 . S
O16 C60 1.201 . A
C17 C11 1.402 1_565 S
C17 C59 1.393 . A
C17 H18 1.080 . S
O19 V68 1.970 . S
O19 C62 1.201 . A
C20 C61 1.393 . A
C20 H21 1.080 . S
O22 V66 1.970 . S
O22 C64 1.201 1_556 A
C23 C5 1.402 1_665 S
C23 C63 1.393 1_556 A
C23 H24 1.080 . S
O25 V67 1.970 . S
O25 C62 1.201 . A
C26 C44 1.402 . S
C26 C61 1.393 . A
C26 H27 1.080 . S
O28 V65 1.970 . S
O28 C64 1.201 . A
C29 C47 1.402 1_665 S
C29 C63 1.393 . A
C29 H30 1.080 . S
O31 V68 1.970 . S
O31 C58 1.201 . A
C32 C38 1.402 1_455 S
C32 C57 1.393 . A
C32 H33 1.080 . S
O34 V66 1.970 . S
O34 C60 1.201 1_556 A
C35 C41 1.402 1_565 S
C35 C59 1.393 1_556 A
C35 H36 1.080 . S
O37 V65 1.970 . S
O37 C54 1.201 . A
C38 C32 1.402 1_655 S
C38 C53 1.393 . A
C38 H39 1.080 . S
O40 V67 1.970 . S
O40 C56 1.201 1_556 A
C41 C35 1.402 1_545 S
C41 C55 1.393 1_556 A
C41 H42 1.080 . S
O43 V66 1.970 . S
O43 C50 1.201 . A
C44 C49 1.393 . A
C44 H45 1.080 . S
O46 V68 1.970 . S
O46 C52 1.201 . A
C47 C29 1.402 1_445 S
C47 C51 1.393 . A
C47 H48 1.080 . S
C49 C50 1.495 . S
C51 C52 1.495 . S
C51 C5 1.393 1_554 A
C52 O4 1.201 1_554 A
C53 C54 1.495 . S
C55 C56 1.495 . S
C55 C41 1.393 1_554 A
C56 O40 1.201 1_554 A
C57 C58 1.495 . S
C59 C60 1.495 . S
C59 C35 1.393 1_554 A
C60 O34 1.201 1_554 A
C61 C62 1.495 . S
C63 C64 1.495 . S
C63 C23 1.393 1_554 A
C64 O22 1.201 1_554 A
V65 O72 1.956 . S
V65 O69 1.956 . S
V66 O72 1.956 . S
V66 O69 1.956 1_556 S
V67 O70 1.956 . S
V67 O71 1.956 1_556 S
V68 O70 1.956 . S
V68 O71 1.956 . S
O69 V66 1.956 1_554 S
O71 V67 1.956 1_554 S

# Attachment '- MIL-47(V)340.1MPa.cif'

data_MDexp140
_database_code_depnum_ccdc_archive 'CCDC 846907'
#TrackingRef '- MIL-47(V)340.1MPa.cif'

_audit_creation_date             2011-07-21
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   C2/C
_symmetry_Int_Tables_number      15
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z+1/2
_cell_length_a                   21.1170
_cell_length_b                   6.7100
_cell_length_c                   6.7170
_cell_angle_alpha                90.0000
_cell_angle_beta                 114.4100
_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
O1 O 0.44387 0.29327 0.30990 0.03770 Uiso 1.00
O2 O 0.41320 0.39505 0.96820 0.03770 Uiso 1.00
C1 C 0.32282 0.27391 0.05638 0.03770 Uiso 1.00
C2 C 0.29888 0.22244 0.21626 0.03770 Uiso 1.00
C3 C 0.22730 0.20014 0.16098 0.03770 Uiso 1.00
C4 C 0.39807 0.32352 0.11701 0.03770 Uiso 1.00
H1 H 0.33577 0.20374 0.38535 0.01270 Uiso 1.00
H2 H 0.21094 0.16067 0.28905 0.01270 Uiso 1.00
V1 V 0.00000 -0.00000 0.00000 0.03770 Uiso 1.00
O17 O 0.00000 0.84191 0.75000 0.03770 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
O1 C4 1.273 . D
O1 Fe1 1.926 6 S
O2 C4 1.263 1_556 S
O2 Fe1 1.892 5_556 S
C1 C2 1.406 . D
C1 C4 1.506 . S
C1 C3 1.416 7 S
C2 C3 1.408 . S
C2 H1 1.087 . S
C3 H2 1.084 . S
C3 C1 1.416 7 S
C4 O2 1.263 1_554 S
Fe1 O2 1.892 7_556 S
Fe1 O2 1.892 5_444 S
Fe1 O17 1.986 3_566 S
Fe1 O17 1.986 1_544 S
Fe1 O1 1.926 6_545 S
Fe1 O1 1.926 8_454 S
O17 Fe1 1.986 1_566 S
O17 Fe1 1.986 2_565 S