data_MFM-300(V3)-1.0C2D2

_chemical_name_common               'MFM-300(V3)-1.0C2D2'
_chemical_formula_moiety               'C8 H4 O5 V, 0.502(C4 D4)'       
_chemical_formula_sum                   'C10 H4 D2 O5 V'        
_chemical_formula_weight               259.20

_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 15.1613(3)
_cell_length_b 15.1613(3)
_cell_length_c 12.0687(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2774.16(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_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V V Uiso 0.68902 0.31098 0.50000 1.000 0.0063(8) . . . .
O1 O Uiso 0.7499(4) 0.25000 0.62500 1.000 0.0251(13) . . . .
O2 O Uiso 0.6194(6) 0.3787(6) 0.6098(5) 1.000 0.0251(13) . . . .
O3 O Uiso 0.5982(6) 0.2893(4) 0.7416(6) 1.000 0.0251(13) . . . .
C1 C Uiso 0.5884(4) 0.3624(3) 0.7009(4) 1.000 0.0063(8) . . . .
C2 C Uiso 0.54009(16) 0.42974(13) 0.7607(3) 1.000 0.0063(8) . . . .
C3 C Uiso 0.50000 0.50000 0.7020(4) 1.000 0.0063(8) . . . .
C4 C Uiso 0.54009(16) 0.42974(13) 0.8780(2) 1.000 0.0063(8) . . . .
C5 C Uiso 0.50000 0.50000 0.9367(2) 1.000 0.0063(8) . . . .
C1_1 C Uiso 0.7380(7) 0.0076(7) 0.3515(12) 0.276(3) 0.143(10) . . . .
C2_1 C Uiso 0.7303(7) -0.0454(7) 0.4372(12) 0.276(3) 0.143(10) . . . .
C1_2 C Uiso 0.6049(15) 0.6475(7) 0.4859(15) 0.226(3) 0.191(10) . . . .
C2_2 C Uiso 0.6908(15) 0.6514(7) 0.4994(15) 0.226(3) 0.191(10) . . . .
H1 H Uiso 0.8212(9) 0.25000 0.62500 1.000 0.0251(13) . . . .
H3 H Uiso 0.50000 0.50000 0.6258(7) 1.000 0.0063(8) . . . .
H4 H Uiso 0.5661(3) 0.3841(4) 0.9161(3) 1.000 0.0063(8) . . . .
D1_1 D Uiso 0.7443(12) 0.0507(9) 0.2817(13) 0.276(3) 0.143(10) . . . .
D2_1 D Uiso 0.7240(12) -0.0885(9) 0.5070(13) 0.276(3) 0.143(10) . . . .
D1_2 D Uiso 0.5349(16) 0.6444(11) 0.475(2) 0.226(3) 0.191(10) . . . .
D2_2 D Uiso 0.7608(16) 0.6546(11) 0.510(2) 0.226(3) 0.191(10) . . . .
 
#===============================================================================
 
# 10. MOLECULAR GEOMETRY
 
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
 
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         1.996(3)                     .       .                   yes
 V       O2         1.981(8)                     .       .                   yes
 V       O1         1.996(3)                     .     4_564                 yes
 V       O3         2.054(8)                     .     4_564                 yes
 V       O3         2.054(8)                     .     5_556                 yes
 V       O2         1.981(8)                     .     8_666                 yes
 O2      C1         1.221(8)                     .       .                   yes
 O3      C1         1.221(8)                     .       .                   yes
 O1      H1        1.081(15)                     .       .                   no
 C1      C2         1.449(6)                     .       .                   no
 C2      C3         1.416(4)                     .       .                   no
 C2      C4         1.416(4)                     .       .                   no
 C4      C5         1.416(2)                     .       .                   no
 C5      C5         1.528(3)                     .     8_667                 no
 C3      H3        0.920(10)                     .       .                   no
 C4      H4         0.920(6)                     .       .                   no
 C1_1    C2_1      1.315(19)                     .       .                   no
 C1_1    C1_1      0.674(19)                     .     7_655                 no
 C1_1    C2_1      1.046(16)                     .     7_655                 no
 C2_1    C2_1        1.62(2)                     .     7_655                 no
 C1_1    D1_1        1.07(2)                     .       .                   yes
 C2_1    D2_1        1.07(2)                     .       .                   yes
 C1_2    C2_2        1.31(3)                     .       .                   no
 C1_2    C1_2        0.98(2)                     .    14_556                 no
 C1_2    C2_2        0.98(3)                     .    14_556                 no
 C2_2    C2_2        0.85(3)                     .    14_556                 no
 C1_2    D1_2        1.07(3)                     .       .                   yes
 C2_2    D2_2        1.07(3)                     .       .                   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          88.9(2)             .       .       .           yes
 O1      V       O1        98.22(13)             .       .     4_564         yes
 O1      V       O3          90.3(2)             .       .     4_564         yes
 O1      V       O3          86.0(2)             .       .     5_556         yes
 O1      V       O2         172.9(2)             .       .     8_666         yes
 O1      V       O2         172.9(2)           4_564     .       .           yes
 O2      V       O3          94.6(3)             .       .     4_564         yes
 O2      V       O3          89.6(3)             .       .     5_556         yes
 O2      V       O2          84.0(3)             .       .     8_666         yes
 O1      V       O3          86.0(2)           4_564     .     4_564         yes
 O1      V       O3          90.3(2)           4_564     .     5_556         yes
 O1      V       O2          88.9(2)           4_564     .     8_666         yes
 O3      V       O3         174.3(3)           4_564     .     5_556         yes
 O2      V       O3          89.6(3)           8_666     .     4_564         yes
 O2      V       O3          94.6(3)           8_666     .     5_556         yes
 V       O1      V          124.9(3)             .       .     2_645         yes
 V       O2      C1         134.6(7)             .       .       .           yes
 V       O3      C1         140.6(7)           2_645     .       .           yes
 V       O1      H1       117.55(15)             .       .       .           no
 V       O1      H1       117.55(15)           2_645     .       .           no
 O2      C1      O3         119.9(7)             .       .       .           yes
 O2      C1      C2         120.0(6)             .       .       .           yes
 O3      C1      C2         120.0(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       120.01(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       52.1(14)           7_655     .       .           no
 C2_1    C1_1    C2_1       85.6(12)             .       .     7_655         no
 C1_1    C1_1    C2_1       97.3(16)           7_655     .     7_655         no
 C1_1    C2_1    C1_1       30.6(10)             .       .     7_655         no
 C1_1    C2_1    C2_1        40.2(7)             .       .     7_655         no
 C1_1    C2_1    C2_1       54.2(10)           7_655     .     7_655         no
 C2_1    C1_1    D1_1         180(2)             .       .       .           yes
 C1_1    C1_1    D1_1      127.9(19)           7_655     .       .           yes
 C2_1    C1_1    D1_1       94.4(16)           7_655     .       .           yes
 C1_1    C2_1    D2_1         180(2)             .       .       .           yes
 C1_1    C2_1    D2_1      149.4(17)           7_655     .       .           yes
 C2_1    C2_1    D2_1      139.8(13)           7_655     .       .           yes
 C1_2    C1_2    C2_2       47.9(15)          14_556     .       .           no
 C2_2    C1_2    C2_2       40.0(14)             .       .    14_556         no
 C1_2    C1_2    C2_2          85(2)          14_556     .    14_556         no
 C1_2    C2_2    C1_2       47.6(15)             .       .    14_556         no
 C1_2    C2_2    C2_2       48.2(17)             .       .    14_556         no
 C1_2    C2_2    C2_2          92(3)          14_556     .    14_556         no
 C2_2    C1_2    D1_2         180(3)             .       .       .           yes
 C1_2    C1_2    D1_2         132(2)          14_556     .       .           yes
 C2_2    C1_2    D1_2         140(2)          14_556     .       .           yes
 C1_2    C2_2    D2_2         180(3)             .       .       .           yes
 C1_2    C2_2    D2_2         133(2)          14_556     .       .           yes
 C2_2    C2_2    D2_2         132(2)          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         -35.0(9)     .       .       .       .   no
 O3      V       O2      C1        -125.2(9)   4_564     .       .       .   no
 O3      V       O2      C1          51.0(9)   5_556     .       .       .   no
 O2      V       O2      C1        145.7(10)   8_666     .       .       .   no
 V       O2      C1      O3         -0.5(13)     .       .       .       .   no
 V       O2      C1      C2         179.5(6)     .       .       .       .   no
 V       O3      C1      O2         35.1(13)   2_645     .       .       .   no
 V       O3      C1      C2        -144.9(6)   2_645     .       .       .   no
 O2      C1      C2      C3          23.9(8)     .       .       .       .   no
 O2      C1      C2      C4        -150.2(6)     .       .       .       .   no
 O3      C1      C2      C3        -156.2(6)     .       .       .       .   no
 O3      C1      C2      C4          29.8(8)     .       .       .       .   no
 C1      C2      C3      C2        -174.1(3)     .       .       .    11_665 no
 C4      C2      C3      C2           0.0(3)     .       .       .    11_665 no
 C1      C2      C4      C5         174.1(3)     .       .       .       .   no
 C3      C2      C4      C5           0.0(3)     .       .       .       .   no
 C2      C4      C5      C5       180.00(15)     .       .       .     8_667 no
 C2      C4      C5      C4           0.0(3)     .       .       .    11_665 no
 
 