data_MFM-300V3-1.0C2D4                              

_chemical_name_common               'MFM-300V3-1.0C2D4 '
_chemical_formula_moiety               'C8 H4 O5 V, 0.535(C4 D8)'       
_chemical_formula_sum                   'C10.14 H4 D4.28 O5 V'        
_chemical_formula_weight               265.36
_symmetry_cell_setting                              tetragonal
_symmetry_space_group_name_Hall                   'I 4bw 2bw'
_symmetry_space_group_name_H-M                    'I 41 2 2'
_symmetry_Int_Tables_number                              98
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
   1 x,y,z
   2 -y,1/2+x,1/4+z
   3 1/2-x,1/2-y,1/2+z
   4 1/2+y,-x,3/4+z
   5 x,1/2-y,1/4-z
   6 1/2+y,1/2+x,1/2-z
   7 1/2-x,y,3/4-z
   8 -y,-x,-z
   9 1/2+x,1/2+y,1/2+z
  10 1/2-y,x,3/4+z
  11 -x,-y,z
  12 y,1/2-x,1/4+z
  13 1/2+x,-y,3/4-z
  14 y,x,-z
  15 -x,1/2+y,1/4-z
  16 1/2-y,1/2-x,1/2-z
 
_cell_length_a                                       15.1594(3)
_cell_length_b                                       15.1594(3)
_cell_length_c                                       12.0710(3)
_cell_angle_alpha                                            90
_cell_angle_beta                                             90
_cell_angle_gamma                                            90
_cell_volume                                        2774.01(13)
_cell_formula_units_Z                                 8
_cell_measurement_temperature           7
_pd_char_colour			                'Green powder'
_pd_spec_mount_mode                     transmission
_pd_spec_shape                          cylinder
_pd_spec_size_axial					    '65 mm'
_pd_spec_size_thick                     '8 mm'

_pd_spec_mounting                       
                                         
;                                       
ISIS vanadium sample can equipped with gas handling equipment 
and cartridge heaters, sealed with compressed indium wire.
;

_pd_instr_location
; 
WISH is situated on E8 of the second target station of the ISIS neutron source,
located at the Rutherford Appleton Laboratory, Didcot, UK.
;

_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source
;
_pd_meas_scan_method                    tof

_pd_instr_dist_src/spec                 40000      
_pd_instr_dist_spec/detc                2200   
_pd_meas_2theta_fixed                   '10-70'     

_pd_proc_ls_prof_R_factor               1.92      
_pd_proc_ls_prof_wR_factor              1.98      
_pd_proc_ls_prof_wR_expected            1.32
_refine_ls_goodness_of_fit_all          1.49

_diffrn_ambient_temperature             7  
_diffrn_radiation_probe                 neutron
_diffrn_source                          'ISIS TS2'       
_diffrn_source_target                   ?
_diffrn_source_type                     'ISIS WISH diffractometer'
_diffrn_radiation_type                  neutron       
_diffrn_measurement_device_type         'ISIS WISH diffractometer'       
_diffrn_detector                        '1520 pixellated 3He tubes'       
_diffrn_detector_type                   ?

_computing_data_collection              ?        
_computing_cell_refinement              'Bruker Topas 4.2'
_computing_data_reduction               'Bruker Topas 4.2'                   
_computing_structure_solution           'Bruker Topas 4.2'        
_computing_structure_refinement         'Bruker Topas 4.2'       
_computing_molecular_graphics           'CrystalImpact Diamond 3.2'

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
V V   8 0.68902 0.31098 0.5 1 0.50(6)
O1 O   8 0.7519(4) 0.25 0.625 1 1.04(9)
O2 O  16 0.6171(6) 0.3828(7) 0.6075(5) 1 1.04(9)
O3 O  16 0.5980(7) 0.2887(4) 0.7501(6) 1 1.04(9)
C1 C  16 0.5882(5) 0.3626(4) 0.7027(3) 1 0.50(6)
C2 C  16 0.53890(17) 0.43091(12) 0.7633(3) 1 0.50(6)
C3 C   8 0.5 0.5 0.7058(4) 1 0.50(6)
C4 C  16 0.53890(17) 0.43091(12) 0.8783(2) 1 0.50(6)
C5 C   8 0.5 0.5 0.9358(2) 1 0.50(6)
H1 H   8 0.8156(8) 0.25 0.625 1 1.04(9)
H3 H   8 0.5 0.5 0.6208(7) 1 0.50(6)
H4 H  16 0.5677(3) 0.3798(4) 0.9208(4) 1 0.50(6)

C1_1 C  16 0.4750(8) 0.2483(17) 0.1424(19) 0.279(3) 12.9(5)
C2_1 C  16 0.4139(8) 0.2266(17) 0.0702(19) 0.279(3) 12.9(5)
D1_1 D  16 0.4583(16) 0.2560(19) 0.2280(18) 0.279(3) 15.5(6)
D2_1 D  16 0.5416(8) 0.258(3) 0.116(2) 0.279(3) 15.5(6)
D3_1 D  16 0.3473(8) 0.217(3) 0.097(2) 0.279(3) 15.5(6)
D4_1 D  16 0.4306(16) 0.2188(19) -0.0154(18) 0.279(3) 15.5(6)

C1_2 C  16 0.609(11) 0.684(8) 0.5198(10) 0.256(2) 1.8(2)
C2_2 C  16 0.661(11) 0.614(8) 0.5166(10) 0.256(2) 1.8(2)
D1_2 D  16 0.64(3) 0.7488(11) 0.520(3) 0.256(2) 2.1(3)
D2_2 D  16 0.539(8) 0.68(3) 0.522(3) 0.256(2) 2.1(3)
D3_2 D  16 0.731(8) 0.62(3) 0.515(3) 0.256(2) 2.1(3)
D4_2 D  16 0.63(3) 0.5495(11) 0.516(3) 0.256(2) 2.1(3)


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 V       O1         2.010(3)                     .       .                   yes
 V       O2         2.014(9)                     .       .                   yes
 V       O1         2.010(3)                     .     4_564                 yes
 V       O3         2.046(8)                     .     4_564                 yes
 V       O3         2.046(8)                     .     5_556                 yes
 V       O2         2.014(8)                     .     8_666                 yes
 O2      C1         1.267(8)                     .       .                   yes
 O3      C1         1.267(9)                     .       .                   yes
 O1      H1        0.966(14)                     .       .                   no
 C1      C2         1.472(7)                     .       .                   no
 C2      C3         1.388(3)                     .       .                   no
 C2      C4         1.388(4)                     .       .                   no
 C4      C5         1.388(2)                     .       .                   no
 C5      C5         1.550(3)                     .     8_667                 no
 C3      H3        1.026(10)                     .       .                   no
 C4      H4         1.027(6)                     .       .                   no
 C1_1    C2_1        1.31(3)                     .       .                   no
 C1_1    C1_1        0.42(3)                     .     5_555                 no
 C1_1    C2_1        1.10(2)                     .     5_555                 no
 C2_1    C2_1        1.50(3)                     .     5_555                 no
 C1_1    D1_1        1.07(3)                     .       .                   yes
 C1_1    D2_1        1.07(2)                     .       .                   yes
 C1_1    D2_1      1.019(18)                     .     5_555                 yes
 C2_1    D3_1        1.07(2)                     .       .                   yes
 C2_1    D4_1        1.07(3)                     .       .                   yes
 C2_1    D1_1        0.93(3)                     .     5_555                 yes
 C1_2    C2_2         1.3(2)                     .       .                   no
 C1_2    C1_2       1.68(19)                     .    14_556                 no
 C1_2    C2_2       0.57(12)                     .    14_556                 no
 C2_2    C2_2         1.1(2)                     .    14_556                 no
 C1_2    D1_2         1.1(3)                     .       .                   yes
 C1_2    D2_2         1.1(2)                     .       .                   yes
 C1_2    D3_2         0.8(2)                     .    14_556                 yes
 C1_2    D4_2         1.3(3)                     .    14_556                 yes
 C2_2    D3_2         1.1(2)                     .       .                   yes
 C2_2    D4_2       1.09(17)                     .       .                   yes
 C2_2    D2_2         1.3(2)                     .    14_556                 yes
 
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 O1      V       O2          91.2(2)             .       .       .           yes
 O1      V       O1        97.32(13)             .       .     4_564         yes
 O1      V       O3          87.7(3)             .       .     4_564         yes
 O1      V       O3          88.9(3)             .       .     5_556         yes
 O1      V       O2         171.4(2)             .       .     8_666         yes
 O1      V       O2         171.4(2)           4_564     .       .           yes
 O2      V       O3          92.0(4)             .       .     4_564         yes
 O2      V       O3          92.0(4)             .       .     5_556         yes
 O2      V       O2          80.2(3)             .       .     8_666         yes
 O1      V       O3          88.9(3)           4_564     .     4_564         yes
 O1      V       O3          87.7(3)           4_564     .     5_556         yes
 O1      V       O2          91.2(2)           4_564     .     8_666         yes
 O3      V       O3         174.8(4)           4_564     .     5_556         yes
 O2      V       O3          92.0(4)           8_666     .     4_564         yes
 O2      V       O3          92.0(4)           8_666     .     5_556         yes
 V       O1      V          123.4(3)             .       .     2_645         yes
 V       O2      C1         129.8(7)             .       .       .           yes
 V       O3      C1         137.1(7)           2_645     .       .           yes
 V       O1      H1       118.31(15)             .       .       .           no
 V       O1      H1       118.31(15)           2_645     .       .           no
 O2      C1      O3         125.6(8)             .       .       .           yes
 O2      C1      C2         117.1(6)             .       .       .           yes
 O3      C1      C2         117.2(5)             .       .       .           yes
 C1      C2      C3         119.9(4)             .       .       .           no
 C3      C2      C4         120.0(3)             .       .       .           no
 C1      C2      C4         119.8(3)             .       .       .           no
 C2      C3      C2         120.0(4)             .       .    11_665         no
 C2      C4      C5       120.01(19)             .       .       .           no
 C4      C5      C5       120.01(13)          11_665     .     8_667         no
 C4      C5      C5       120.01(13)             .       .     8_667         no
 C4      C5      C4         120.0(2)             .       .    11_665         no
 C2      C3      H3         120.0(2)             .       .       .           no
 C2      C3      H3         120.0(2)          11_665     .       .           no
 C2      C4      H4         120.0(3)             .       .       .           no
 C5      C4      H4         120.0(4)             .       .       .           no
 C1_1    C1_1    C2_1          51(3)           5_555     .       .           no
 C2_1    C1_1    C2_1       76.4(16)             .       .     5_555         no
 C1_1    C1_1    C2_1         112(4)           5_555     .     5_555         no
 C1_1    C2_1    C1_1       17.5(15)             .       .     5_555         no
 C1_1    C2_1    C2_1       45.3(12)             .       .     5_555         no
 C1_1    C2_1    C2_1       58.3(16)           5_555     .     5_555         no
 C2_1    C1_1    D1_1      120.1(19)             .       .       .           yes
 C2_1    C1_1    D2_1         120(2)             .       .       .           yes
 C2_1    C1_1    D2_1         128(3)             .       .     5_555         yes
 D1_1    C1_1    D2_1         120(3)             .       .       .           yes
 C1_1    C1_1    D1_1         161(5)           5_555     .       .           yes
 C2_1    C1_1    D1_1          51(2)           5_555     .       .           yes
 D1_1    C1_1    D2_1         110(3)             .       .     5_555         yes
 C1_1    C1_1    D2_1          72(3)           5_555     .       .           yes
 C2_1    C1_1    D2_1         151(4)           5_555     .       .           yes
 D2_1    C1_1    D2_1          18(3)             .       .     5_555         yes
 C1_1    C1_1    D2_1          85(3)           5_555     .     5_555         yes
 C2_1    C1_1    D2_1         155(3)           5_555     .     5_555         yes
 C1_1    C2_1    D3_1         120(2)             .       .       .           yes
 C1_1    C2_1    D4_1      120.1(19)             .       .       .           yes
 C1_1    C2_1    D1_1       80.4(19)             .       .     5_555         yes
 D3_1    C2_1    D4_1         120(3)             .       .       .           yes
 C1_1    C2_1    D3_1         136(3)           5_555     .       .           yes
 C2_1    C2_1    D3_1          78(2)           5_555     .       .           yes
 D1_1    C2_1    D3_1         156(3)           5_555     .       .           yes
 C1_1    C2_1    D4_1         104(2)           5_555     .       .           yes
 C2_1    C2_1    D4_1         155(3)           5_555     .       .           yes
 D1_1    C2_1    D4_1          42(2)           5_555     .       .           yes
 C1_1    C2_1    D1_1          63(2)           5_555     .     5_555         yes
 C2_1    C2_1    D1_1         115(2)           5_555     .     5_555         yes
 C1_2    C1_2    C2_2          17(5)          14_556     .       .           no
 C2_2    C1_2    C2_2         53(17)             .       .    14_556         no
 C1_2    C1_2    C2_2         43(18)          14_556     .    14_556         no
 C1_2    C2_2    C1_2         120.00             .       .    14_556         no
 C1_2    C2_2    C2_2          25(6)             .       .    14_556         no
 C1_2    C2_2    C2_2        102(17)          14_556     .    14_556         no
 C2_2    C1_2    D1_2         118.00             .       .       .           yes
 C2_2    C1_2    D2_2         123.00             .       .       .           yes
 C2_2    C1_2    D3_2         123.00             .       .    14_556         yes
 C2_2    C1_2    D4_2          84.00             .       .    14_556         yes
 D1_2    C1_2    D2_2         119.00             .       .       .           yes
 C1_2    C1_2    D1_2         109.00          14_556     .       .           yes
 C2_2    C1_2    D1_2         120.00          14_556     .       .           yes
 D1_2    C1_2    D3_2         32(12)             .       .    14_556         yes
 D1_2    C1_2    D4_2         151.00             .       .    14_556         yes
 C1_2    C1_2    D2_2         130.00          14_556     .       .           yes
 C2_2    C1_2    D2_2          97.00          14_556     .       .           yes
 D2_2    C1_2    D3_2         105.00             .       .    14_556         yes
 D2_2    C1_2    D4_2          44.00             .       .    14_556         yes
 C1_2    C1_2    D3_2         107.00          14_556     .    14_556         yes
 C1_2    C1_2    D4_2         87(18)          14_556     .    14_556         yes
 C2_2    C1_2    D3_2         96(18)          14_556     .    14_556         yes
 C2_2    C1_2    D4_2          56.00          14_556     .    14_556         yes
 D3_2    C1_2    D4_2         120.00          14_556     .    14_556         yes
 C1_2    C2_2    D3_2         122.00             .       .       .           yes
 C1_2    C2_2    D4_2         118.00             .       .       .           yes
 C1_2    C2_2    D2_2        150(17)             .       .    14_556         yes
 D3_2    C2_2    D4_2         121.00             .       .       .           yes
 C1_2    C2_2    D3_2          52.00          14_556     .       .           yes
 C2_2    C2_2    D3_2         126.00          14_556     .       .           yes
 D2_2    C2_2    D3_2          81.00          14_556     .       .           yes
 C1_2    C2_2    D4_2          98.00          14_556     .       .           yes
 C2_2    C2_2    D4_2         108.00          14_556     .       .           yes
 D2_2    C2_2    D4_2          44.00          14_556     .       .           yes
 C1_2    C2_2    D2_2          57.00          14_556     .    14_556         yes
 C2_2    C2_2    D2_2        127(15)          14_556     .    14_556         yes
 
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
 O1      V       O2      C1         -33.3(8)     .       .       .       .   no
 O3      V       O2      C1        -121.0(9)   4_564     .       .       .   no
 O3      V       O2      C1          55.6(9)   5_556     .       .       .   no
 O2      V       O2      C1         147.3(9)   8_666     .       .       .   no
 V       O2      C1      O3         -1.6(14)     .       .       .       .   no
 V       O2      C1      C2         178.4(5)     .       .       .       .   no
 V       O3      C1      O2         29.6(14)   2_645     .       .       .   no
 V       O3      C1      C2        -150.5(6)   2_645     .       .       .   no
 O2      C1      C2      C3          21.9(8)     .       .       .       .   no
 O2      C1      C2      C4        -151.7(6)     .       .       .       .   no
 O3      C1      C2      C3        -158.1(6)     .       .       .       .   no
 O3      C1      C2      C4          28.4(8)     .       .       .       .   no
 C1      C2      C3      C2        -173.6(4)     .       .       .    11_665 no
 C4      C2      C3      C2           0.0(3)     .       .       .    11_665 no
 C1      C2      C4      C5         173.6(4)     .       .       .       .   no
 C3      C2      C4      C5           0.0(3)     .       .       .       .   no
 C2      C4      C5      C5       180.00(17)     .       .       .     8_667 no
 C2      C4      C5      C4           0.0(3)     .       .       .    11_665 no
 