data_MFM-300V3-1.0CD4                              

_chemical_name_common               'MFM-300V3-1.0CD4'
_chemical_formula_moiety               'C8 H4 O5 V, 0.281(C2 D8), 0.451(C), 0.452(D4)'       
_chemical_formula_sum                   'C9.01 H4 D4.06 O5 V'        
_chemical_formula_weight               251.37

_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                                     15.16316(15)
_cell_length_b                                     15.16316(15)
_cell_length_c                                       12.0746(2)
_cell_angle_alpha                                            90
_cell_angle_beta                                             90
_cell_angle_gamma                                            90
_cell_volume                                         2776.21(7)
_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(2)
O1 O   8 0.7601(3) 0.25 0.625 1 2.13(10)
O2 O  16 0.6190(6) 0.3808(6) 0.6065(4) 1 2.13(10)
O3 O  16 0.5984(6) 0.2857(4) 0.7488(5) 1 2.13(10)
C1 C  16 0.5872(4) 0.3629(3) 0.7040(3) 1 1.11(6)
C2 C  16 0.53809(16) 0.43039(11) 0.7640(3) 1 1.11(6)
C3 C   8 0.5 0.5 0.7065(3) 1 1.11(6)
C4 C  16 0.53809(16) 0.43039(11) 0.87905(18) 1 1.11(6)
C5 C   8 0.5 0.5 0.93658(17) 1 1.11(6)
H1 H   8 0.8194(8) 0.25 0.625 1 2.13(10)
H3 H   8 0.5 0.5 0.6238(6) 1 1.11(6)
H4 H  16 0.5655(3) 0.3804(3) 0.9204(3) 1 1.11(6)

C1_1 C   8 0.6389(3) 0.6389(3) 0.5 0.451(4) 4.9(3)
D1_1 D  16 0.627(14) 0.572(2) 0.5114(15) 0.226(2) 5.8(3)
D2_1 D  16 0.641(4) 0.6529(13) 0.4153(8) 0.226(2) 5.8(3)
D3_1 D  16 0.699(3) 0.656(13) 0.5367(16) 0.226(2) 5.8(3)
D4_1 D  16 0.588(7) 0.675(11) 0.5367(16) 0.226(2) 5.8(3)

C1_3 C  16 0.5179(3) 0.7628(12) 0.1473(10) 0.2811(18) 4.9(3)
D1_3 D  16 0.5214(10) 0.8290(13) 0.1713(15) 0.2811(18) 5.8(3)
D2_3 D  16 0.4528(7) 0.7472(14) 0.1264(18) 0.2811(18) 5.8(3)
D3_3 D  16 0.5386(11) 0.7228(14) 0.2127(14) 0.2811(18) 5.8(3)
D4_3 D  16 0.5586(11) 0.7525(16) 0.0787(15) 0.2811(18) 5.8(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         2.072(2)                     .       .                   yes
 V       O2         1.975(8)                     .       .                   yes
 V       O1         2.072(2)                     .     4_564                 yes
 V       O3         2.009(8)                     .     4_564                 yes
 V       O3         2.009(8)                     .     5_556                 yes
 V       O2         1.975(8)                     .     8_666                 yes
 O2      C1         1.301(7)                     .       .                   yes
 O3      C1         1.301(8)                     .       .                   yes
 O1      H1        0.899(13)                     .       .                   no
 C1      C2         1.458(5)                     .       .                   no
 C2      C3         1.389(3)                     .       .                   no
 C2      C4         1.389(4)                     .       .                   no
 C4      C5         1.389(2)                     .       .                   no
 C5      C5         1.532(3)                     .     8_667                 no
 C3      H3         0.999(8)                     .       .                   no
 C4      H4         0.998(5)                     .       .                   no
 C1_3    C1_3        0.66(2)                     .     5_565                 no
 C1_3    D1_3        1.05(3)                     .       .                   yes
 C1_3    D2_3      1.046(14)                     .       .                   yes
 C1_3    D3_3        1.04(2)                     .       .                   yes
 C1_3    D4_3        1.05(2)                     .       .                   yes
 C1_3    D2_3      1.039(13)                     .     5_565                 yes
 C1_3    D3_3        1.38(2)                     .     5_565                 yes
 C1_3    D4_3        0.72(2)                     .     5_565                 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          92.6(2)             .       .       .           yes
 O1      V       O1         93.80(9)             .       .     4_564         yes
 O1      V       O3          86.0(2)             .       .     4_564         yes
 O1      V       O3          91.4(2)             .       .     5_556         yes
 O1      V       O2         173.1(2)             .       .     8_666         yes
 O1      V       O2         173.1(2)           4_564     .       .           yes
 O2      V       O3          91.7(3)             .       .     4_564         yes
 O2      V       O3          91.1(3)             .       .     5_556         yes
 O2      V       O2          81.2(3)             .       .     8_666         yes
 O1      V       O3          91.4(2)           4_564     .     4_564         yes
 O1      V       O3          86.0(2)           4_564     .     5_556         yes
 O1      V       O2          92.6(2)           4_564     .     8_666         yes
 O3      V       O3         176.3(3)           4_564     .     5_556         yes
 O2      V       O3          91.1(3)           8_666     .     4_564         yes
 O2      V       O3          91.7(3)           8_666     .     5_556         yes
 V       O1      V          117.3(2)             .       .     2_645         yes
 V       O2      C1         132.6(6)             .       .       .           yes
 V       O3      C1         138.5(6)           2_645     .       .           yes
 V       O1      H1       121.34(11)             .       .       .           no
 V       O1      H1       121.34(11)           2_645     .       .           no
 O2      C1      O3         121.1(6)             .       .       .           yes
 O2      C1      C2         119.5(5)             .       .       .           yes
 O3      C1      C2         119.5(4)             .       .       .           yes
 C1      C2      C3         119.8(3)             .       .       .           no
 C3      C2      C4         120.0(2)             .       .       .           no
 C1      C2      C4         119.8(2)             .       .       .           no
 C2      C3      C2         120.0(3)             .       .    11_665         no
 C2      C4      C5       120.00(18)             .       .       .           no
 C4      C5      C5       120.00(11)          11_665     .     8_667         no
 C4      C5      C5       120.00(11)             .       .     8_667         no
 C4      C5      C4       120.00(19)             .       .    11_665         no
 C2      C3      H3       119.99(19)             .       .       .           no
 C2      C3      H3       119.99(19)          11_665     .       .           no
 C2      C4      H4         120.0(3)             .       .       .           no
 C5      C4      H4         120.0(3)             .       .       .           no
 D1_3    C1_3    D2_3      109.4(18)             .       .       .           yes
 D1_3    C1_3    D3_3      109.4(18)             .       .       .           yes
 D1_3    C1_3    D4_3         110(2)             .       .       .           yes
 C1_3    C1_3    D1_3         142(3)           5_565     .       .           yes
 D1_3    C1_3    D2_3      105.3(18)             .       .     5_565         yes
 D1_3    C1_3    D3_3       95.9(17)             .       .     5_565         yes
 D1_3    C1_3    D4_3          99(2)             .       .     5_565         yes
 D2_3    C1_3    D3_3         110(2)             .       .       .           yes
 D2_3    C1_3    D4_3      109.4(19)             .       .       .           yes
 C1_3    C1_3    D2_3       70.9(15)           5_565     .       .           yes
 D2_3    C1_3    D2_3        5.0(17)             .       .     5_565         yes
 D2_3    C1_3    D3_3       91.0(16)             .       .     5_565         yes
 D2_3    C1_3    D4_3         146(3)             .       .     5_565         yes
 D3_3    C1_3    D4_3      109.6(18)             .       .       .           yes
 C1_3    C1_3    D3_3         106(3)           5_565     .       .           yes
 D2_3    C1_3    D3_3         114(2)           5_565     .       .           yes
 D3_3    C1_3    D3_3      138.6(16)             .       .     5_565         yes
 D3_3    C1_3    D4_3          42(2)             .       .     5_565         yes
 C1_3    C1_3    D4_3       43.1(15)           5_565     .       .           yes
 D2_3    C1_3    D4_3      108.7(19)           5_565     .       .           yes
 D3_3    C1_3    D4_3       29.3(14)           5_565     .       .           yes
 D4_3    C1_3    D4_3       76.4(19)             .       .     5_565         yes
 C1_3    C1_3    D2_3       72.0(15)           5_565     .     5_565         yes
 C1_3    C1_3    D3_3       46.6(18)           5_565     .     5_565         yes
 C1_3    C1_3    D4_3          98(2)           5_565     .     5_565         yes
 D2_3    C1_3    D3_3       88.5(16)           5_565     .     5_565         yes
 D2_3    C1_3    D4_3         151(3)           5_565     .     5_565         yes
 D3_3    C1_3    D4_3      104.1(18)           5_565     .     5_565         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         -36.7(8)     .       .       .       .   no
 O3      V       O2      C1        -122.8(8)   4_564     .       .       .   no
 O3      V       O2      C1          54.8(8)   5_556     .       .       .   no
 O2      V       O2      C1         146.3(9)   8_666     .       .       .   no
 V       O2      C1      O3         -0.9(12)     .       .       .       .   no
 V       O2      C1      C2         179.2(5)     .       .       .       .   no
 V       O3      C1      O2         32.1(11)   2_645     .       .       .   no
 V       O3      C1      C2        -148.0(5)   2_645     .       .       .   no
 O2      C1      C2      C3          21.7(7)     .       .       .       .   no
 O2      C1      C2      C4        -151.0(5)     .       .       .       .   no
 O3      C1      C2      C3        -158.2(5)     .       .       .       .   no
 O3      C1      C2      C4          29.1(7)     .       .       .       .   no
 C1      C2      C3      C2        -172.6(3)     .       .       .    11_665 no
 C4      C2      C3      C2           0.0(3)     .       .       .    11_665 no
 C1      C2      C4      C5         172.7(3)     .       .       .       .   no
 C3      C2      C4      C5           0.0(3)     .       .       .       .   no
 C2      C4      C5      C5       180.00(16)     .       .       .     8_667 no
 C2      C4      C5      C4           0.0(3)     .       .       .    11_665 no