CSA Sidebands Fitting
****** The System ****************************************************************
spectrometer(MHz) 500
spinning_freq(kHz) 3.8
channels Sn(74.56 -1/2)
nuclei Sn
atomic_coords *
cs_isotropic *
csa_parameters 1 -600 0.1 0 0 0 ppm
j_coupling *
quadrupole *
dip_switchboard *
csa_switchboard *
exchange_nuclei *
bond_len_nuclei *
bond_ang_nuclei *
tors_ang_nuclei *
groups_nuclei *
******* Pulse Sequence ***********************************************************
CHN 1
timing(usec) (0)32
power(kHz) 0
phase(deg) 0
freq_offs(kHz) 0
******* Variables ****************************************************************
pulse_1_1_1=1000/spinning_freq/32
signal_sf=40
fit_par cs_ani_1 cs_asy_1 signal_sf
** Figure options ****************************************************************
x_label="$^{119}$Sn frequency, kHz"
ani = str(cs_ppm_ani_1,0), x_
asy = str(cs_asy_1,2), x_
text = f"'$\delta_{\mathrm{ani}}=[ani]$ ppm [nl]$\eta_{\delta}=[asy]$'"
fig_options = f"--xinv --markers *b --lines '' --colors ky --text 0.08,0.8,[text]"
fig_title = "CSA sideband fitting in $^{119}$SnC$_2$O$_4$"
******* Options ******************************************************************
rho0 I1x
observables I1p
EulerAngles lebind29o
n_gamma 10
line_broaden(Hz) *
zerofill *
FFT_dimensions 1
options -re -fft0 -ws -py
**********************************************************************************
-- See comments in the quad1_full example to understand how sideband inteinsities are simulated here
-- Experimental data are taken from Fig. 2(d) in P. Amornsakchai, D.C. Apperley, R.K. Harris, P. Hodgkinson, P.C. Waterfield, Solid-state NMR studies of some tin(II) compounds, Solid State Nucl. Magn. Reson 26 (2004) 160-171
SnC2O4_re.fit
-57 0 -53.2 0 -49.4 0 -45.6 0 -41.8 18.5 -38 33 -34.2 46.5 -30.4 50.75 -26.6 37.25 -22.8 34 -19 42.25 -15.2 59.25 -11.4 45.75 -7.6 48.5 -3.8 73.5 0 58 3.8 66.25 7.6 68.5 11.4 117 15.2 160.75 19 202.5 22.8 104.25 26.6 31.25 30.4 10.5 34.2 0 38 0 41.8 0 45.6 0 49.4 0 53.2 0 57 0 60.8 0
SnC2O4_re.wht
-57 0 -53.2 0 -49.4 0 -45.6 0 -41.8 1 -38 1 -34.2 1 -30.4 1 -26.6 1 -22.8 1 -19 1 -15.2 1 -11.4 1 -7.6 1 -3.8 1 0 1 3.8 1 7.6 1 11.4 1 15.2 1 19 1 22.8 1 26.6 1 30.4 1 34.2 0 38 0 41.8 0 45.6 0 49.4 0 53.2 0 57 0 60.8 0