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

Uses files 1_methyl_OA.cif & 1_methyl_OA.hkl


file created at Wed Feb 19 15:47:01 2025

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

Atom type assigned to 168 of 168.
Atoms with assigned atom types and local coordinate systems:
    C1A   C404a    Z average_direction(C10A,C2A) X H1Ab
   H1Aa    H102    Z C1A X C2A
   H1Ab    H102    Z C1A X C2A
    C2A   C404a    Z average_direction(C3A,C1A) X H2Aa
   H2Aa    H102    Z C2A X C3A
   H2Ab    H102    Z C2A X C3A
    C3A    C430    X O3A Y H3A
    H3A    H103    Z C3A X O3A
    C4A    C408    Z average_direction(C24A,C3A) X C23A
    C5A    C402    Z H5A X C6A
    H5A    H103    Z C5A X C6A
    C6A   C404a    Z average_direction(C7A,C5A) X H6Ab
   H6Aa    H102    Z C6A X C5A
   H6Ab    H102    Z C6A X C5A
    C7A   C404a    Z average_direction(C8A,C6A) X H7Aa
   H7Aa    H102    Z C7A X C6A
   H7Ab    H102    Z C7A X C6A
    C8A    C408    Z average_direction(C26A,C7A) X C9A
    C9A    C402    Z H9A X C11A
    H9A    H103    Z C9A X C11A
   C10A    C408    Z average_direction(C25A,C1A) X C5A
   C11A    C405    X C12A Y C9A
   H11a    H102    Z C11A X C12A
   H11b    H102    Z C11A X C12A
   C12A    C311    X C13A Y C11A
   H12A    H104    Z C12A X C13A
   C13A   C313b    Z C12A X C18A
   C14A   C400a    Z C13A X C15A
   C15A   C404a    Z average_direction(C16A,C14A) X H15b
   H15a    H102    Z C15A X C16A
   H15b    H102    Z C15A X C16A
   C16A   C404a    Z average_direction(C17A,C15A) X H16a
   H16a    H102    Z C16A X C15A
   H16b    H102    Z C16A X C15A
   C17A   C400a    Z C28A X C16A
   C18A   C403b    X C13A Y H18A
   H18A    H103    Z C18A X C13A
   C19A   C404a    Z average_direction(C20A,C18A) X H19a
   H19a    H102    Z C19A X C20A
   H19b    H102    Z C19A X C20A
   C20A    C408    Z average_direction(C30A,C29A) X C21A
   C21A   C404a    Z average_direction(C22A,C20A) X H21a
   H21a    H102    Z C21A X C22A
   H21b    H102    Z C21A X C22A
   C22A   C404a    Z average_direction(C21A,C17A) X H22b
   H22a    H102    Z C22A X C21A
   H22b    H102    Z C22A X C21A
   C23A    C401    Z C4A X H23b
   H23a    H101    Z C23A X C4A
   H23b    H101    Z C23A X C4A
   H23c    H101    Z C23A X C4A
   C24A    C401    Z C4A X H24c
   H24a    H101    Z C24A X C4A
   H24b    H101    Z C24A X C4A
   H24c    H101    Z C24A X C4A
   C25A    C401    Z C10A X H25c
   H25a    H101    Z C25A X C10A
   H25b    H101    Z C25A X C10A
   H25c    H101    Z C25A X C10A
   C26A    C401    Z C8A X H26b
   H26a    H101    Z C26A X C8A
   H26b    H101    Z C26A X C8A
   H26c    H101    Z C26A X C8A
   C27A    C401    Z C14A X H27b
   H27a    H101    Z C27A X C14A
   H27b    H101    Z C27A X C14A
   H27c    H101    Z C27A X C14A
   C28A   C303b    X O28A Y O29A
   C29A    C401    Z C20A X H29a
   H29a    H101    Z C29A X C20A
   H29b    H101    Z C29A X C20A
   H29c    H101    Z C29A X C20A
   C30A    C401    Z C20A X H30c
   H30a    H101    Z C30A X C20A
   H30b    H101    Z C30A X C20A
   H30c    H101    Z C30A X C20A
   C31A    C427    Z O29A X H31b
   H31a    H101    Z C31A X O29A
   H31b    H101    Z C31A X O29A
   H31c    H101    Z C31A X O29A
   O28A    O103    X C28A Y O29A
   O29A    O202    X C28A Y C31A
    O3A   O205a    X C3A Y H3Aa
   H3Aa    H112    Z O3A X C3A
    C1B   C404a    Z average_direction(C10B,C2B) X H1Ba
   H1Ba    H102    Z C1B X C2B
   H1Bb    H102    Z C1B X C2B
    C2B   C404a    Z average_direction(C3B,C1B) X H2Ba
   H2Ba    H102    Z C2B X C3B
   H2Bb    H102    Z C2B X C3B
    C3B    C430    X O3B Y H3B
    H3B    H103    Z C3B X O3B
    C4B    C408    Z average_direction(C24B,C23B) X C3B
    C5B    C402    Z H5B X C6B
    H5B    H103    Z C5B X C6B
    C6B   C404a    Z average_direction(C7B,C5B) X H6Bb
   H6Ba    H102    Z C6B X C5B
   H6Bb    H102    Z C6B X C5B
    C7B   C404a    Z average_direction(C8B,C6B) X H7Ba
   H7Ba    H102    Z C7B X C6B
   H7Bb    H102    Z C7B X C6B
    C8B    C408    Z average_direction(C26B,C7B) X C9B
    C9B    C402    Z H9B X C11B
    H9B    H103    Z C9B X C11B
   C10B    C408    Z average_direction(C25B,C1B) X C5B
   C11B    C405    X C12B Y C9B
   H11c    H102    Z C11B X C12B
   H11d    H102    Z C11B X C12B
   C12B    C311    X C13B Y C11B
   H12B    H104    Z C12B X C13B
   C13B   C313b    Z C12B X C18B
   C14B   C400a    Z C13B X C15B
   C15B   C404a    Z average_direction(C16B,C14B) X H15c
   H15c    H102    Z C15B X C16B
   H15d    H102    Z C15B X C16B
   C16B   C404a    Z average_direction(C17B,C15B) X H16c
   H16c    H102    Z C16B X C15B
   H16d    H102    Z C16B X C15B
   C17B   C400a    Z C28B X C16B
   C18B   C403b    X C13B Y H18B
   H18B    H103    Z C18B X C13B
   C19B   C404a    Z average_direction(C20B,C18B) X H19d
   H19c    H102    Z C19B X C20B
   H19d    H102    Z C19B X C20B
   C20B    C408    Z average_direction(C30B,C29B) X C21B
   C21B   C404a    Z average_direction(C22B,C20B) X H21c
   H21c    H102    Z C21B X C22B
   H21d    H102    Z C21B X C22B
   C22B   C404a    Z average_direction(C21B,C17B) X H22c
   H22c    H102    Z C22B X C21B
   H22d    H102    Z C22B X C21B
   C23B    C401    Z C4B X H23e
   H23d    H101    Z C23B X C4B
   H23e    H101    Z C23B X C4B
   H23f    H101    Z C23B X C4B
   C24B    C401    Z C4B X H24e
   H24d    H101    Z C24B X C4B
   H24e    H101    Z C24B X C4B
   H24f    H101    Z C24B X C4B
   C25B    C401    Z C10B X H25e
   H25d    H101    Z C25B X C10B
   H25e    H101    Z C25B X C10B
   H25f    H101    Z C25B X C10B
   C26B    C401    Z C8B X H26d
   H26d    H101    Z C26B X C8B
   H26e    H101    Z C26B X C8B
   H26f    H101    Z C26B X C8B
   C27B    C401    Z C14B X H27f
   H27d    H101    Z C27B X C14B
   H27e    H101    Z C27B X C14B
   H27f    H101    Z C27B X C14B
   C28B   C303b    X O28B Y O29B
   C29B    C401    Z C20B X H29d
   H29d    H101    Z C29B X C20B
   H29e    H101    Z C29B X C20B
   H29f    H101    Z C29B X C20B
   C30B    C401    Z C20B X H30d
   H30d    H101    Z C30B X C20B
   H30e    H101    Z C30B X C20B
   H30f    H101    Z C30B X C20B
   C31B    C427    Z O29B X H31f
   H31d    H101    Z C31B X O29B
   H31e    H101    Z C31B X O29B
   H31f    H101    Z C31B X O29B
   O28B    O103    X C28B Y O29B
   O29B    O202    X C28B Y C31B
    O3B   O205a    X C3B Y H3Ba
   H3Ba    H112    Z O3B X C3B

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
