data_MFM-300V3-1.4CD4                              

_chemical_name_common               'MFM-300V3-1.4CD4'
_chemical_formula_moiety               'C9.4 H4 D5.61 O5 V1'       
_chemical_formula_sum                   'C9.40 H4 D5.61 O5 V'        
_chemical_formula_weight               259.17

_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                                       15.1723(3)
_cell_length_b                                       15.1723(3)
_cell_length_c                                       12.0747(4)
_cell_angle_alpha                                            90
_cell_angle_beta                                             90
_cell_angle_gamma                                            90
_cell_volume                                        2779.58(14)
_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(3)
O1 O   8 0.7532(7) 0.25 0.625 1 2.87(14)
O2 O  16 0.6205(10) 0.3825(11) 0.6047(7) 1 2.87(14)
O3 O  16 0.5911(11) 0.2852(6) 0.7477(9) 1 2.87(14)
C1 C  16 0.5874(7) 0.3622(6) 0.7007(6) 1 1.48(8)
C2 C  16 0.5424(3) 0.4316(2) 0.7608(5) 1 1.48(8)
C3 C   8 0.5 0.5 0.7024(6) 1 1.48(8)
C4 C  16 0.5424(3) 0.4316(2) 0.8775(3) 1 1.48(8)
C5 C   8 0.5 0.5 0.9358(3) 1 1.48(8)
H1 H   8 0.8125(13) 0.25 0.625 1 2.87(14)
H3 H   8 0.5 0.5 0.6270(11) 1 1.48(8)
H4 H  16 0.5697(5) 0.3874(6) 0.9152(6) 1 1.48(8)

C1_1 C   8 0.6368(7) 0.6368(7) 0.5 0.477(9) 11.8(7)
D1_1 D  16 0.605(9) 0.578(5) 0.523(4) 0.238(4) 14.1(9)
D2_1 D  16 0.615(5) 0.656(3) 0.422(3) 0.238(4) 14.1(9)
D3_1 D  16 0.705(2) 0.626(10) 0.497(6) 0.238(4) 14.1(9)
D4_1 D  16 0.622(8) 0.686(4) 0.558(3) 0.238(4) 14.1(9)

C1_2 C   8 0.75 0.8888(18) 0.875 0.236(10) 11.8(7)
D1_2 D  16 0.795(9) 0.858(16) 0.825(9) 0.118(5) 14.1(9)
D2_2 D  16 0.693(5) 0.899(11) 0.831(9) 0.118(5) 14.1(9)
D3_2 D  16 0.775(14) 0.948(5) 0.901(12) 0.118(5) 14.1(9)
D4_2 D  16 0.737(11) 0.850(11) 0.943(8) 0.118(5) 14.1(9)

C1_3 C  16 0.5420(7) 0.7387(10) 0.1981(8) 0.345(6) 11.8(7)
D1_3 D  16 0.5816(19) 0.783(2) 0.154(3) 0.345(6) 14.1(9)
D2_3 D  16 0.4761(14) 0.756(2) 0.188(2) 0.345(6) 14.1(9)
D3_3 D  16 0.5582(19) 0.741(2) 0.2819(16) 0.345(6) 14.1(9)
D4_3 D  16 0.552(2) 0.6750(17) 0.169(3) 0.345(6) 14.1(9)


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         2.021(5)                     .       .                   yes
 V       O2        1.964(13)                     .       .                   yes
 V       O1         2.021(5)                     .     4_564                 yes
 V       O3        2.083(14)                     .     4_564                 yes
 V       O3        2.083(13)                     .     5_556                 yes
 V       O2        1.964(13)                     .     8_666                 yes
 O2      C1        1.300(13)                     .       .                   yes
 O3      C1        1.300(13)                     .       .                   yes
 O1      H1          0.90(2)                     .       .                   no
 C1      C2        1.450(10)                     .       .                   no
 C2      C3         1.410(6)                     .       .                   no
 C2      C4         1.409(7)                     .       .                   no
 C4      C5         1.409(4)                     .       .                   no
 C5      C5         1.550(5)                     .     8_667                 no
 C3      H3        0.910(15)                     .       .                   no
 C4      H4         0.910(9)                     .       .                   no
 C1_3    D1_3        1.05(3)                     .       .                   yes
 C1_3    D2_3        1.04(2)                     .       .                   yes
 C1_3    D3_3        1.04(2)                     .       .                   yes
 C1_3    D4_3        1.04(3)                     .       .                   yes
 C1_3    D1_3        1.41(4)                     .     5_565                 yes
 C1_2    D1_2       1.02(14)                     .       .                   yes
 C1_2    D2_2        1.03(9)                     .       .                   yes
 C1_2    D3_2       1.02(13)                     .       .                   yes
 C1_2    D4_2       1.03(12)                     .       .                   yes
 C1_2    D1_2       1.02(14)                     .     7_656                 yes
 C1_2    D2_2       1.03(10)                     .     7_656                 yes
 C1_2    D3_2       1.02(10)                     .     7_656                 yes
 C1_2    D4_2       1.03(12)                     .     7_656                 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(4)             .       .       .           yes
 O1      V       O1          96.7(2)             .       .     4_564         yes
 O1      V       O3          89.9(4)             .       .     4_564         yes
 O1      V       O3          90.7(4)             .       .     5_556         yes
 O1      V       O2         171.7(4)             .       .     8_666         yes
 O1      V       O2         171.7(4)           4_564     .       .           yes
 O2      V       O3          89.2(6)             .       .     4_564         yes
 O2      V       O3          90.1(6)             .       .     5_556         yes
 O2      V       O2          80.2(5)             .       .     8_666         yes
 O1      V       O3          90.7(4)           4_564     .     4_564         yes
 O1      V       O3          89.9(4)           4_564     .     5_556         yes
 O1      V       O2          91.6(4)           4_564     .     8_666         yes
 O3      V       O3         179.0(5)           4_564     .     5_556         yes
 O2      V       O3          90.1(6)           8_666     .     4_564         yes
 O2      V       O3          89.2(6)           8_666     .     5_556         yes
 V       O1      V          122.4(5)             .       .     2_645         yes
 V       O2      C1        130.4(12)             .       .       .           yes
 V       O3      C1        131.8(11)           2_645     .       .           yes
 V       O1      H1         118.8(3)             .       .       .           no
 V       O1      H1         118.8(3)           2_645     .       .           no
 O2      C1      O3        125.8(12)             .       .       .           yes
 O2      C1      C2        117.1(10)             .       .       .           yes
 O3      C1      C2         117.0(8)             .       .       .           yes
 C1      C2      C3         119.9(6)             .       .       .           no
 C3      C2      C4         120.0(4)             .       .       .           no
 C1      C2      C4         120.0(5)             .       .       .           no
 C2      C3      C2         120.0(6)             .       .    11_665         no
 C2      C4      C5         120.0(3)             .       .       .           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(3)             .       .       .           no
 C2      C3      H3         120.0(3)          11_665     .       .           no
 C2      C4      H4         120.0(6)             .       .       .           no
 C5      C4      H4         120.0(6)             .       .       .           no
 D1_3    C1_3    D2_3         109(3)             .       .       .           yes
 D1_3    C1_3    D3_3         110(3)             .       .       .           yes
 D1_3    C1_3    D4_3         110(3)             .       .       .           yes
 D1_3    C1_3    D1_3          57(2)             .       .     5_565         yes
 D2_3    C1_3    D3_3         109(2)             .       .       .           yes
 D2_3    C1_3    D4_3         110(3)             .       .       .           yes
 D1_3    C1_3    D2_3         111(2)           5_565     .       .           yes
 D3_3    C1_3    D4_3         109(3)             .       .       .           yes
 D1_3    C1_3    D3_3         139(2)           5_565     .       .           yes
 D1_3    C1_3    D4_3          55(2)           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        -37.3(13)     .       .       .       .   no
 O3      V       O2      C1       -127.2(14)   4_564     .       .       .   no
 O3      V       O2      C1         53.4(14)   5_556     .       .       .   no
 O2      V       O2      C1        142.6(15)   8_666     .       .       .   no
 V       O2      C1      O3            -2(2)     .       .       .       .   no
 V       O2      C1      C2         177.6(8)     .       .       .       .   no
 V       O3      C1      O2         36.2(19)   2_645     .       .       .   no
 V       O3      C1      C2        -143.7(8)   2_645     .       .       .   no
 O2      C1      C2      C3         29.4(12)     .       .       .       .   no
 O2      C1      C2      C4        -149.4(9)     .       .       .       .   no
 O3      C1      C2      C3        -150.6(9)     .       .       .       .   no
 O3      C1      C2      C4         30.6(13)     .       .       .       .   no
 C1      C2      C3      C2        -178.8(5)     .       .       .    11_665 no
 C4      C2      C3      C2           0.0(5)     .       .       .    11_665 no
 C1      C2      C4      C5         178.8(5)     .       .       .       .   no
 C3      C2      C4      C5           0.0(6)     .       .       .       .   no
 C2      C4      C5      C5         180.0(3)     .       .       .     8_667 no
 C2      C4      C5      C4           0.0(5)     .       .       .    11_665 no