data_MFM-300V3-1.5C2D6                              

_chemical_name_common               'MFM-300V3-1.5C2D6 '
_chemical_formula_moiety               'C8 H4 O5 V, 0.356(C3 D12), 0.39(C4 D12)'       
_chemical_formula_sum                   'C10.63 H4 D8.95 O5 V'        
_chemical_formula_weight               280.61

_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                                       15.1668(4)
_cell_length_b                                       15.1668(4)
_cell_length_c                                       12.0716(4)
_cell_angle_alpha                                            90
_cell_angle_beta                                             90
_cell_angle_gamma                                            90
_cell_volume                                        2776.85(17)
_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 10(8)
O1 O   8 0.7510(7) 0.25 0.625 1 4.25(17)
O2 O  16 0.6194(8) 0.3832(9) 0.6063(7) 1 4.25(17)
O3 O  16 0.5998(9) 0.2856(6) 0.7501(8) 1 4.25(17)
C1 C  16 0.5890(6) 0.3608(5) 0.7020(5) 1 0.96(8)
C2 C  16 0.5360(2) 0.42860(17) 0.7633(4) 1 0.96(8)
C3 C   8 0.5 0.5 0.7052(5) 1 0.96(8)
C4 C  16 0.5360(2) 0.42860(17) 0.8793(3) 1 0.96(8)
C5 C   8 0.5 0.5 0.9373(3) 1 0.96(8)
H1 H   8 0.8103(13) 0.25 0.625 1 4.25(17)
H3 H   8 0.5 0.5 0.6209(8) 1 0.96(8)
H4 H  16 0.5622(4) 0.3767(5) 0.9215(4) 1 0.96(8)

C1_1 C  16 0.401(4) 0.271(14) 0.2065(12) 0.356(3) 9.5(5)
C2_1 C  16 0.476(4) 0.249(14) 0.1257(12) 0.356(3) 9.5(5)
D1_1 D  16 0.3376(13) 0.26(4) 0.167(17) 0.356(3) 9.5(5)
D2_1 D  16 0.41(2) 0.23(4) 0.28(2) 0.356(3) 9.5(5)
D3_1 D  16 0.40(3) 0.341(19) 0.23(4) 0.356(3) 9.5(5)
D4_1 D  16 0.5396(13) 0.26(4) 0.165(17) 0.356(3) 9.5(5)
D5_1 D  16 0.47(3) 0.179(19) 0.10(4) 0.356(3) 9.5(5)
D6_1 D  16 0.47(2) 0.29(4) 0.05(2) 0.356(3) 9.5(5)

C1_2 C  16 0.588(3) 0.688(2) 0.479(3) 0.390(3) 7.5(4)
C2_2 C  16 0.654(3) 0.611(2) 0.471(3) 0.390(3) 7.5(4)
D1_2 D  16 0.522(4) 0.663(8) 0.46(5) 0.390(3) 7.5(4)
D2_2 D  16 0.59(3) 0.72(2) 0.562(12) 0.390(3) 7.5(4)
D3_2 D  16 0.61(2) 0.738(15) 0.42(3) 0.390(3) 7.5(4)
D4_2 D  16 0.721(4) 0.636(8) 0.49(5) 0.390(3) 7.5(4)
D5_2 D  16 0.64(2) 0.561(15) 0.53(3) 0.390(3) 7.5(4)
D6_2 D  16 0.65(3) 0.58(2) 0.387(12) 0.390(3) 7.5(4)


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         2.004(5)                     .       .                   yes
 V       O2        1.990(11)                     .       .                   yes
 V       O1         2.004(5)                     .     4_564                 yes
 V       O3        1.994(11)                     .     4_564                 yes
 V       O3        1.994(11)                     .     5_556                 yes
 V       O2        1.990(11)                     .     8_666                 yes
 O2      C1        1.289(12)                     .       .                   yes
 O3      C1        1.290(12)                     .       .                   yes
 O1      H1          0.90(2)                     .       .                   no
 C1      C2         1.500(8)                     .       .                   no
 C2      C3         1.401(5)                     .       .                   no
 C2      C4         1.400(6)                     .       .                   no
 C4      C5         1.400(3)                     .       .                   no
 C5      C5         1.514(5)                     .     8_667                 no
 C3      H3        1.018(11)                     .       .                   no
 C4      H4         1.018(7)                     .       .                   no
 C1_1    C2_1        1.54(9)                     .       .                   no
 C1_1    C2_1        1.54(9)                     .     5_555                 no
 C1_1    D1_1       1.09(13)                     .       .                   yes
 C1_1    D2_1         1.1(3)                     .       .                   yes
 C1_1    D3_1         1.1(4)                     .       .                   yes
 C1_1    D6_1         1.4(4)                     .     5_555                 yes
 C2_1    D4_1         1.1(3)                     .       .                   yes
 C2_1    D5_1         1.1(3)                     .       .                   yes
 C2_1    D6_1         1.1(5)                     .       .                   yes
 C2_1    D4_1       1.09(14)                     .     5_555                 yes
 C2_1    D5_1         1.1(4)                     .     5_555                 yes
 C2_1    D6_1         1.1(3)                     .     5_555                 yes
 C1_2    C2_2        1.54(5)                     .       .                   no
 C1_2    C2_2        0.87(5)                     .    14_556                 no
 C2_2    C2_2        1.16(5)                     .    14_556                 no
 C1_2    D1_2        1.10(9)                     .       .                   yes
 C1_2    D2_2         1.1(2)                     .       .                   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(3)                     .       .                   yes
 C2_2    D6_2       1.12(17)                     .       .                   yes
 C2_2    D2_2         1.1(3)                     .    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          91.0(3)             .       .       .           yes
 O1      V       O1          97.7(2)             .       .     4_564         yes
 O1      V       O3          88.2(4)             .       .     4_564         yes
 O1      V       O3          88.8(4)             .       .     5_556         yes
 O1      V       O2         171.3(3)             .       .     8_666         yes
 O1      V       O2         171.3(4)           4_564     .       .           yes
 O2      V       O3          90.9(5)             .       .     4_564         yes
 O2      V       O3          92.6(5)             .       .     5_556         yes
 O2      V       O2          80.3(4)             .       .     8_666         yes
 O1      V       O3          88.8(4)           4_564     .     4_564         yes
 O1      V       O3          88.2(4)           4_564     .     5_556         yes
 O1      V       O2          91.0(3)           4_564     .     8_666         yes
 O3      V       O3         175.5(5)           4_564     .     5_556         yes
 O2      V       O3          92.6(5)           8_666     .     4_564         yes
 O2      V       O3          90.9(5)           8_666     .     5_556         yes
 V       O1      V          124.1(5)             .       .     2_645         yes
 V       O2      C1        128.5(10)             .       .       .           yes
 V       O3      C1         137.3(9)           2_645     .       .           yes
 V       O1      H1         118.0(3)             .       .       .           no
 V       O1      H1         118.0(3)           2_645     .       .           no
 O2      C1      O3        126.2(10)             .       .       .           yes
 O2      C1      C2         116.9(8)             .       .       .           yes
 O3      C1      C2         116.9(7)             .       .       .           yes
 C1      C2      C3         119.5(5)             .       .       .           no
 C3      C2      C4         120.0(3)             .       .       .           no
 C1      C2      C4         119.6(4)             .       .       .           no
 C2      C3      C2         119.9(5)             .       .    11_665         no
 C2      C4      C5         120.0(3)             .       .       .           no
 C4      C5      C5       120.00(19)          11_665     .     8_667         no
 C4      C5      C5       120.00(19)             .       .     8_667         no
 C4      C5      C4         120.0(3)             .       .    11_665         no
 C2      C3      H3         120.0(3)             .       .       .           no
 C2      C3      H3         120.0(3)          11_665     .       .           no
 C2      C4      H4         120.0(4)             .       .       .           no
 C5      C4      H4         120.0(5)             .       .       .           no
 C2_1    C1_1    C2_1           1.00             .       .     5_555         no
 C1_1    C2_1    C1_1          85(5)             .       .     5_555         no
 C2_1    C1_1    D1_1        110(13)             .       .       .           yes
 C2_1    C1_1    D2_1         107.00             .       .       .           yes
 C2_1    C1_1    D3_1         113.00             .       .       .           yes
 C2_1    C1_1    D6_1         43(14)             .       .     5_555         yes
 D1_1    C1_1    D2_1         112.00             .       .       .           yes
 D1_1    C1_1    D3_1         104.00             .       .       .           yes
 C2_1    C1_1    D1_1        110(13)           5_555     .       .           yes
 D1_1    C1_1    D6_1         122.00             .       .     5_555         yes
 D2_1    C1_1    D3_1         110.00             .       .       .           yes
 C2_1    C1_1    D2_1         109.00           5_555     .       .           yes
 D2_1    C1_1    D6_1          65.00             .       .     5_555         yes
 C2_1    C1_1    D3_1         112.00           5_555     .       .           yes
 D3_1    C1_1    D6_1         132.00             .       .     5_555         yes
 C2_1    C1_1    D6_1         44(14)           5_555     .     5_555         yes
 C1_1    C2_1    D4_1        110(13)             .       .       .           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         166.00             .       .     5_555         yes
 C1_1    C2_1    D5_1          64.00             .       .     5_555         yes
 C1_1    C2_1    D6_1          62.00             .       .     5_555         yes
 D4_1    C2_1    D5_1         110.00             .       .       .           yes
 D4_1    C2_1    D6_1         110.00             .       .       .           yes
 C1_1    C2_1    D4_1        165(19)           5_555     .       .           yes
 D4_1    C2_1    D4_1         55(17)             .       .     5_555         yes
 D4_1    C2_1    D5_1          79.00             .       .     5_555         yes
 D4_1    C2_1    D6_1          78.00             .       .     5_555         yes
 D5_1    C2_1    D6_1         107.00             .       .       .           yes
 C1_1    C2_1    D5_1          65.00           5_555     .       .           yes
 D4_1    C2_1    D5_1          80.00           5_555     .       .           yes
 D5_1    C2_1    D5_1         171.00             .       .     5_555         yes
 D5_1    C2_1    D6_1          73.00             .       .     5_555         yes
 C1_1    C2_1    D6_1          61.00           5_555     .       .           yes
 D4_1    C2_1    D6_1          77.00           5_555     .       .           yes
 D5_1    C2_1    D6_1          71.00           5_555     .       .           yes
 D6_1    C2_1    D6_1         170.00             .       .     5_555         yes
 C1_1    C2_1    D4_1        110(13)           5_555     .     5_555         yes
 C1_1    C2_1    D5_1         107.00           5_555     .     5_555         yes
 C1_1    C2_1    D6_1         111.00           5_555     .     5_555         yes
 D4_1    C2_1    D5_1         108.00           5_555     .     5_555         yes
 D4_1    C2_1    D6_1         112.00           5_555     .     5_555         yes
 D5_1    C2_1    D6_1         108.00           5_555     .     5_555         yes
 C2_2    C1_2    C2_2          48(3)             .       .    14_556         no
 C1_2    C2_2    C1_2         130(4)             .       .    14_556         no
 C1_2    C2_2    C2_2          34(3)             .       .    14_556         no
 C1_2    C2_2    C2_2          98(4)          14_556     .    14_556         no
 C2_2    C1_2    D1_2         109(7)             .       .       .           yes
 C2_2    C1_2    D2_2        112(19)             .       .       .           yes
 C2_2    C1_2    D3_2        107(14)             .       .       .           yes
 C2_2    C1_2    D4_2          86(7)             .       .    14_556         yes
 C2_2    C1_2    D5_2          70.00             .       .    14_556         yes
 D1_2    C1_2    D2_2         111.00             .       .       .           yes
 D1_2    C1_2    D3_2         113.00             .       .       .           yes
 C2_2    C1_2    D1_2         108.00          14_556     .       .           yes
 D1_2    C1_2    D4_2         163.00             .       .    14_556         yes
 D1_2    C1_2    D5_2          40.00             .       .    14_556         yes
 D2_2    C1_2    D3_2         106.00             .       .       .           yes
 C2_2    C1_2    D2_2         68(14)          14_556     .       .           yes
 D2_2    C1_2    D4_2          53.00             .       .    14_556         yes
 D2_2    C1_2    D5_2         120.00             .       .    14_556         yes
 C2_2    C1_2    D3_2        138(17)          14_556     .       .           yes
 D3_2    C1_2    D4_2          70.00             .       .    14_556         yes
 D3_2    C1_2    D5_2         132.00             .       .    14_556         yes
 C2_2    C1_2    D4_2         75(16)          14_556     .    14_556         yes
 C2_2    C1_2    D5_2          77.00          14_556     .    14_556         yes
 D4_2    C1_2    D5_2         151.00          14_556     .    14_556         yes
 C1_2    C2_2    D4_2         109(8)             .       .       .           yes
 C1_2    C2_2    D5_2        112(16)             .       .       .           yes
 C1_2    C2_2    D6_2        110(19)             .       .       .           yes
 C1_2    C2_2    D2_2         145.00             .       .    14_556         yes
 D4_2    C2_2    D5_2         107.00             .       .       .           yes
 D4_2    C2_2    D6_2         112.00             .       .       .           yes
 C1_2    C2_2    D4_2         57(16)          14_556     .       .           yes
 C2_2    C2_2    D4_2        102(18)          14_556     .       .           yes
 D2_2    C2_2    D4_2          50.00          14_556     .       .           yes
 D5_2    C2_2    D6_2         107.00             .       .       .           yes
 C1_2    C2_2    D5_2         51(16)          14_556     .       .           yes
 C2_2    C2_2    D5_2         83(16)          14_556     .       .           yes
 D2_2    C2_2    D5_2         102.00          14_556     .       .           yes
 C1_2    C2_2    D6_2         120.00          14_556     .       .           yes
 C2_2    C2_2    D6_2         139.00          14_556     .       .           yes
 D2_2    C2_2    D6_2          67.00          14_556     .       .           yes
 C1_2    C2_2    D2_2         67(13)          14_556     .    14_556         yes
 C2_2    C2_2    D2_2         151.00          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        -35.2(11)     .       .       .       .   no
 O3      V       O2      C1       -123.4(11)   4_564     .       .       .   no
 O3      V       O2      C1         53.7(11)   5_556     .       .       .   no
 O2      V       O2      C1        144.1(12)   8_666     .       .       .   no
 V       O2      C1      O3          1.8(17)     .       .       .       .   no
 V       O2      C1      C2        -178.2(6)     .       .       .       .   no
 V       O3      C1      O2         27.8(18)   2_645     .       .       .   no
 V       O3      C1      C2        -152.2(8)   2_645     .       .       .   no
 O2      C1      C2      C3         18.7(10)     .       .       .       .   no
 O2      C1      C2      C4        -150.1(7)     .       .       .       .   no
 O3      C1      C2      C3        -161.3(8)     .       .       .       .   no
 O3      C1      C2      C4         29.9(10)     .       .       .       .   no
 C1      C2      C3      C2        -168.8(4)     .       .       .    11_665 no
 C4      C2      C3      C2           0.0(3)     .       .       .    11_665 no
 C1      C2      C4      C5         168.7(4)     .       .       .       .   no
 C3      C2      C4      C5           0.0(4)     .       .       .       .   no
 C2      C4      C5      C5         180.0(2)     .       .       .     8_667 no
 C2      C4      C5      C4           0.0(3)     .       .       .    11_665 no