data_MFM-300V3-1.0C2D6                              

_chemical_name_common               'MFM-300V3-1.0C2D6'
_chemical_formula_moiety               'C8 H4 O5 V, 0.517(C4 D12)'       
_chemical_formula_sum                   'C10.07 H4 D6.20 O5 V'        
_chemical_formula_weight               268.36

_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                                       15.1661(3)
_cell_length_b                                       15.1661(3)
_cell_length_c                                       12.0725(3)
_cell_angle_alpha                                            90
_cell_angle_beta                                             90
_cell_angle_gamma                                            90
_cell_volume                                        2776.80(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 0.6929 0.3071 0.5 1 0(2)
O1 O   8 0.7547(5) 0.25 0.625 1 3.86(13)
O2 O  16 0.6185(6) 0.3843(7) 0.6073(5) 1 3.86(13)
O3 O  16 0.5955(7) 0.2872(4) 0.7516(6) 1 3.86(13)
C1 C  16 0.5875(5) 0.3634(4) 0.7039(4) 1 1.24(7)
C2 C  16 0.53948(16) 0.43129(14) 0.7640(4) 1 1.24(7)
C3 C   8 0.5 0.5 0.7065(4) 1 1.24(7)
C4 C  16 0.53948(16) 0.43129(14) 0.8790(3) 1 1.24(7)
C5 C   8 0.5 0.5 0.9364(3) 1 1.24(7)
H1 H   8 0.8141(10) 0.25 0.625 1 3.86(13)
H3 H   8 0.5 0.5 0.6223(7) 1 1.24(7)
H4 H  16 0.5684(3) 0.3809(4) 0.9211(4) 1 1.24(7)

C1_1 C  16 0.395(7) 0.281(13) 0.198(8) 0.244(3) 6.7(4)
C2_1 C  16 0.472(7) 0.232(13) 0.145(8) 0.244(3) 6.7(4)
D1_1 D  16 0.3328(13) 0.25(3) 0.17(4) 0.244(3) 6.7(4)
D2_1 D  16 0.40(2) 0.28(5) 0.288(7) 0.244(3) 6.7(4)
D3_1 D  16 0.40(3) 0.351(11) 0.17(5) 0.244(3) 6.7(4)
D4_1 D  16 0.5348(13) 0.26(3) 0.17(4) 0.244(3) 6.7(4)
D5_1 D  16 0.47(3) 0.162(11) 0.17(5) 0.244(3) 6.7(4)
D6_1 D  16 0.47(2) 0.24(5) 0.054(7) 0.244(3) 6.7(4)

C1_2 C  16 0.594(6) 0.686(6) 0.492(2) 0.273(3) 12.1(5)
C2_2 C  16 0.659(6) 0.612(6) 0.460(2) 0.273(3) 12.1(5)
D1_2 D  16 0.526(2) 0.663(17) 0.48(5) 0.273(3) 12.1(5)
D2_2 D  16 0.60(4) 0.70(3) 0.579(17) 0.273(3) 12.1(5)
D3_2 D  16 0.61(3) 0.743(15) 0.44(4) 0.273(3) 12.1(5)
D4_2 D  16 0.726(2) 0.635(17) 0.47(5) 0.273(3) 12.1(5)
D5_2 D  16 0.65(3) 0.554(15) 0.51(4) 0.273(3) 12.1(5)
D6_2 D  16 0.65(4) 0.59(3) 0.373(17) 0.273(3) 12.1(5)

 
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         1.976(4)                     .       .                   yes
 V       O2         2.079(9)                     .       .                   yes
 V       O1         1.976(4)                     .     4_564                 yes
 V       O3         2.056(9)                     .     4_564                 yes
 V       O3         2.056(9)                     .     5_556                 yes
 V       O2         2.079(9)                     .     8_666                 yes
 O2      C1         1.297(9)                     .       .                   yes
 O3      C1         1.297(9)                     .       .                   yes
 O1      H1        0.901(17)                     .       .                   no
 C1      C2         1.455(7)                     .       .                   no
 C2      C3         1.388(4)                     .       .                   no
 C2      C4         1.388(6)                     .       .                   no
 C4      C5         1.387(3)                     .       .                   no
 C5      C5         1.536(5)                     .     8_667                 no
 C3      H3        1.017(10)                     .       .                   no
 C4      H4         1.017(6)                     .       .                   no
 C1_1    C2_1       1.53(19)                     .       .                   no
 C1_1    C2_1       1.63(15)                     .     5_555                 no
 C2_1    C2_1         0.7(2)                     .     5_555                 no
 C1_1    D1_1       1.11(18)                     .       .                   yes
 C1_1    D2_1         1.1(3)                     .       .                   yes
 C1_1    D3_1         1.1(3)                     .       .                   yes
 C1_1    D6_1         1.2(3)                     .     5_555                 yes
 C2_1    D4_1         1.1(3)                     .       .                   yes
 C2_1    D5_1         1.1(4)                     .       .                   yes
 C2_1    D6_1         1.1(3)                     .       .                   yes
 C2_1    D4_1         1.2(3)                     .     5_555                 yes
 C2_1    D6_1         0.8(6)                     .     5_555                 yes
 C1_2    C2_2       1.54(12)                     .       .                   no
 C1_2    C2_2        0.76(9)                     .    14_556                 no
 C2_2    C2_2       1.40(10)                     .    14_556                 no
 C1_2    D1_2       1.10(14)                     .       .                   yes
 C1_2    D2_2         1.1(3)                     .       .                   yes
 C1_2    D3_2         1.1(3)                     .       .                   yes
 C1_2    D4_2         1.0(4)                     .    14_556                 yes
 C1_2    D5_2         0.8(3)                     .    14_556                 yes
 C2_2    D4_2         1.1(3)                     .       .                   yes
 C2_2    D5_2         1.1(4)                     .       .                   yes
 C2_2    D6_2         1.1(2)                     .       .                   yes
 C2_2    D2_2         0.8(4)                     .    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          91.6(2)             .       .       .           yes
 O1      V       O1        99.64(16)             .       .     4_564         yes
 O1      V       O3          88.7(3)             .       .     4_564         yes
 O1      V       O3          92.5(3)             .       .     5_556         yes
 O1      V       O2         168.7(2)             .       .     8_666         yes
 O1      V       O2         168.7(2)           4_564     .       .           yes
 O2      V       O3          88.1(4)             .       .     4_564         yes
 O2      V       O3          90.4(4)             .       .     5_556         yes
 O2      V       O2          77.1(3)             .       .     8_666         yes
 O1      V       O3          92.5(3)           4_564     .     4_564         yes
 O1      V       O3          88.7(3)           4_564     .     5_556         yes
 O1      V       O2          91.6(2)           4_564     .     8_666         yes
 O3      V       O3         178.2(3)           4_564     .     5_556         yes
 O2      V       O3          90.4(4)           8_666     .     4_564         yes
 O2      V       O3          88.1(4)           8_666     .     5_556         yes
 V       O1      V          123.4(4)             .       .     2_645         yes
 V       O2      C1         128.3(7)             .       .       .           yes
 V       O3      C1         133.1(7)           2_645     .       .           yes
 V       O1      H1       118.31(19)             .       .       .           no
 V       O1      H1       118.31(19)           2_645     .       .           no
 O2      C1      O3         125.7(8)             .       .       .           yes
 O2      C1      C2         117.2(6)             .       .       .           yes
 O3      C1      C2         117.1(5)             .       .       .           yes
 C1      C2      C3         119.9(4)             .       .       .           no
 C3      C2      C4         120.0(3)             .       .       .           no
 C1      C2      C4         119.9(3)             .       .       .           no
 C2      C3      C2         120.0(4)             .       .    11_665         no
 C2      C4      C5         120.0(2)             .       .       .           no
 C4      C5      C5       119.97(19)          11_665     .     8_667         no
 C4      C5      C5       119.97(19)             .       .     8_667         no
 C4      C5      C4         120.1(3)             .       .    11_665         no
 C2      C3      H3         120.0(2)             .       .       .           no
 C2      C3      H3         120.0(2)          11_665     .       .           no
 C2      C4      H4         120.0(4)             .       .       .           no
 C5      C4      H4         120.1(4)             .       .       .           no
 C2_1    C1_1    C2_1          26(9)             .       .     5_555         no
 C1_1    C2_1    C1_1          78(8)             .       .     5_555         no
 C1_1    C2_1    C2_1         85(18)             .       .     5_555         no
 C1_1    C2_1    C2_1         69(14)           5_555     .     5_555         no
 C2_1    C1_1    D1_1         109.00             .       .       .           yes
 C2_1    C1_1    D2_1         111.00             .       .       .           yes
 C2_1    C1_1    D3_1         107.00             .       .       .           yes
 C2_1    C1_1    D6_1          29.00             .       .     5_555         yes
 D1_1    C1_1    D2_1         111.00             .       .       .           yes
 D1_1    C1_1    D3_1         112.00             .       .       .           yes
 C2_1    C1_1    D1_1         110.00           5_555     .       .           yes
 D1_1    C1_1    D6_1         134.00             .       .     5_555         yes
 D2_1    C1_1    D3_1         108.00             .       .       .           yes
 C2_1    C1_1    D2_1        129(19)           5_555     .       .           yes
 D2_1    C1_1    D6_1          87.00             .       .     5_555         yes
 C2_1    C1_1    D3_1          82.00           5_555     .       .           yes
 D3_1    C1_1    D6_1         101.00             .       .     5_555         yes
 C2_1    C1_1    D6_1         43(10)           5_555     .     5_555         yes
 C1_1    C2_1    D4_1         111.00             .       .       .           yes
 C1_1    C2_1    D5_1         109.00             .       .       .           yes
 C1_1    C2_1    D6_1         110.00             .       .       .           yes
 C1_1    C2_1    D4_1         144.00             .       .     5_555         yes
 C1_1    C2_1    D6_1          49.00             .       .     5_555         yes
 D4_1    C2_1    D5_1         109.00             .       .       .           yes
 D4_1    C2_1    D6_1         105.00             .       .       .           yes
 C1_1    C2_1    D4_1         150.00           5_555     .       .           yes
 C2_1    C2_1    D4_1          84.00           5_555     .       .           yes
 D4_1    C2_1    D4_1          58.00             .       .     5_555         yes
 D4_1    C2_1    D6_1          66.00             .       .     5_555         yes
 D5_1    C2_1    D6_1         112.00             .       .       .           yes
 C1_1    C2_1    D5_1          93.00           5_555     .       .           yes
 C2_1    C2_1    D5_1         154.00           5_555     .       .           yes
 D4_1    C2_1    D5_1         107.00           5_555     .       .           yes
 D5_1    C2_1    D6_1         109.00             .       .     5_555         yes
 C1_1    C2_1    D6_1          46.00           5_555     .       .           yes
 C2_1    C2_1    D6_1          42.00           5_555     .       .           yes
 D4_1    C2_1    D6_1          52.00           5_555     .       .           yes
 D6_1    C2_1    D6_1         139.00             .       .     5_555         yes
 C1_1    C2_1    D4_1          97.00           5_555     .     5_555         yes
 C1_1    C2_1    D6_1         127.00           5_555     .     5_555         yes
 C2_1    C2_1    D4_1          61.00           5_555     .     5_555         yes
 C2_1    C2_1    D6_1          97.00           5_555     .     5_555         yes
 D4_1    C2_1    D6_1         120.00           5_555     .     5_555         yes
 C2_2    C1_2    C2_2          65(8)             .       .    14_556         no
 C1_2    C2_2    C1_2         115(8)             .       .    14_556         no
 C1_2    C2_2    C2_2          29(3)             .       .    14_556         no
 C1_2    C2_2    C2_2          86(7)          14_556     .    14_556         no
 C2_2    C1_2    D1_2        110(16)             .       .       .           yes
 C2_2    C1_2    D2_2         110.00             .       .       .           yes
 C2_2    C1_2    D3_2         107.00             .       .       .           yes
 C2_2    C1_2    D4_2         99(13)             .       .    14_556         yes
 C2_2    C1_2    D5_2          89.00             .       .    14_556         yes
 D1_2    C1_2    D2_2         106.00             .       .       .           yes
 D1_2    C1_2    D3_2         113.00             .       .       .           yes
 C2_2    C1_2    D1_2         106.00          14_556     .       .           yes
 D1_2    C1_2    D4_2         148.00             .       .    14_556         yes
 D1_2    C1_2    D5_2          24.00             .       .    14_556         yes
 D2_2    C1_2    D3_2         113.00             .       .       .           yes
 C2_2    C1_2    D2_2          48.00          14_556     .       .           yes
 D2_2    C1_2    D4_2          51.00             .       .    14_556         yes
 D2_2    C1_2    D5_2         103.00             .       .    14_556         yes
 C2_2    C1_2    D3_2         142.00          14_556     .       .           yes
 D3_2    C1_2    D4_2          69.00             .       .    14_556         yes
 D3_2    C1_2    D5_2         133.00             .       .    14_556         yes
 C2_2    C1_2    D4_2         76(19)          14_556     .    14_556         yes
 C2_2    C1_2    D5_2          86.00          14_556     .    14_556         yes
 D4_2    C1_2    D5_2         154.00          14_556     .    14_556         yes
 C1_2    C2_2    D4_2        110(17)             .       .       .           yes
 C1_2    C2_2    D5_2         112.00             .       .       .           yes
 C1_2    C2_2    D6_2         112.00             .       .       .           yes
 C1_2    C2_2    D2_2         144.00             .       .    14_556         yes
 D4_2    C2_2    D5_2         109.00             .       .       .           yes
 D4_2    C2_2    D6_2         109.00             .       .       .           yes
 C1_2    C2_2    D4_2          62.00          14_556     .       .           yes
 C2_2    C2_2    D4_2         104.00          14_556     .       .           yes
 D2_2    C2_2    D4_2          54.00          14_556     .       .           yes
 D5_2    C2_2    D6_2         106.00             .       .       .           yes
 C1_2    C2_2    D5_2          49.00          14_556     .       .           yes
 C2_2    C2_2    D5_2          88.00          14_556     .       .           yes
 D2_2    C2_2    D5_2         104.00          14_556     .       .           yes
 C1_2    C2_2    D6_2         133.00          14_556     .       .           yes
 C2_2    C2_2    D6_2         138.00          14_556     .       .           yes
 D2_2    C2_2    D6_2          58.00          14_556     .       .           yes
 C1_2    C2_2    D2_2          87.00          14_556     .    14_556         yes
 C2_2    C2_2    D2_2         157.00          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         -35.4(8)     .       .       .       .   no
 O3      V       O2      C1        -124.1(8)   4_564     .       .       .   no
 O3      V       O2      C1          57.1(8)   5_556     .       .       .   no
 O2      V       O2      C1         145.0(9)   8_666     .       .       .   no
 V       O2      C1      O3         -2.0(13)     .       .       .       .   no
 V       O2      C1      C2         178.1(5)     .       .       .       .   no
 V       O3      C1      O2         33.1(13)   2_645     .       .       .   no
 V       O3      C1      C2        -147.0(6)   2_645     .       .       .   no
 O2      C1      C2      C3          24.1(8)     .       .       .       .   no
 O2      C1      C2      C4        -150.6(6)     .       .       .       .   no
 O3      C1      C2      C3        -155.9(6)     .       .       .       .   no
 O3      C1      C2      C4          29.5(8)     .       .       .       .   no
 C1      C2      C3      C2        -174.6(4)     .       .       .    11_665 no
 C4      C2      C3      C2           0.0(3)     .       .       .    11_665 no
 C1      C2      C4      C5         174.6(4)     .       .       .       .   no
 C3      C2      C4      C5           0.0(3)     .       .       .       .   no
 C2      C4      C5      C5       179.98(17)     .       .       .     8_667 no
 C2      C4      C5      C4           0.0(3)     .       .       .    11_665 no
 