
  discambMATTS2tsc, version 3.009
  compiled on Feb 13 2025 , 13:28:46.

Uses files SSA11_2.cif & SSA11_2.hkl


file created at Wed Feb 26 15:58:54 2025

Atomic form factors for electron scattering calculated with
The Hansen - Coppens model parameterized with MATTS databank.

Atom type assigned to 32 of 32.
Atoms with assigned atom types and local coordinate systems:
    C8    C304    X O1 Y N1
    F3    F001    X C15 Y any_orthogonal
    O1   O1051    X C8 Y N1
    F1    F001    X C15 Y any_orthogonal
    C4    C330    X average_position(C4,C5,C6,C7,C2,C3) Y C5
    H4    H104    Z C4 X C5
    F2    F001    X C15 Y any_orthogonal
    C6    C330    X average_position(C4,C5,C6,C7,C2,C3) Y C7
    H6    H104    Z C6 X C7
    O2    O206    X C7 Y C1
    N1    N311    X C8 Y C9
    H1    H108    Z N1 X C8
    O3    O206    X C2 Y C1
    C9   C338a    X average_position(C9,C10,C11,C12,C13,C14) Y C14
   C15    C889    Z C11 X F1
    C7   C341b    X average_position(C4,C5,C6,C7,C2,C3) Y C2
   C10    C330    X average_position(C9,C10,C11,C12,C13,C14) Y C9
   H10    H104    Z C10 X C9
    C2   C341b    X average_position(C4,C5,C6,C7,C2,C3) Y C7
    C5    C332    X average_position(C4,C5,C6,C7,C2,C3) Y C6
   C13    C330    X average_position(C9,C10,C11,C12,C13,C14) Y C14
   H13    H104    Z C13 X C14
    C3    C330    X average_position(C4,C5,C6,C7,C2,C3) Y C2
    H3    H104    Z C3 X C2
   C11    C332    X average_position(C9,C10,C11,C12,C13,C14) Y C12
   C12    C330    X average_position(C9,C10,C11,C12,C13,C14) Y C11
   H12    H104    Z C12 X C11
   C14    C330    X average_position(C9,C10,C11,C12,C13,C14) Y C9
   H14    H104    Z C14 X C9
    C1    C468    Z average_direction(O3,O2) X H1b
   H1a    H102    Z C1 X O3
   H1b    H102    Z C1 X O3

Citation
If you used discambMATTS2tsc in your work please add the following text
to the resulting.cif file :
_refine_special_details
;
TAAM / MATTS refinement.
Uses aspherical atomic scattering factors computed by the DiSCaMB library
(Chodkiewicz et.al., J.Appl.Cryst., 2018, 51, 193 - 199)
from multipole model
(Hansen & Coppens, Acta Cryst.A, 1978, 34, 909 - 921)
parametrized using the MATTS2021 data bank
(Jha, et al., J.Chem.Inf.Model., 2022, 62, 3752 - 3765,
    Rybicka, et al., J.Chem.Inf.Model., 2022, 62, 3766 - 3783)
Refinement performed with.tsc generated by discamb2TAAMtsc 3.009
;
and in your publication, please, cite:
Chodkiewicz et.al., J.Appl.Cryst., 2018, 51, 193 - 199
Hansen & Coppens, Acta Cryst.A, 1978, 34, 909 - 921
Jha, et al., J.Chem.Inf.Model., 2022, 62, 3752 - 3765
Rybicka, et al., J.Chem.Inf.Model., 2022, 62, 3766 - 3783
