Please insert a space between the numeral and the unit, i.e. 100ppm should be changed to be 100 ppm. Similar corrections should be done throughout the text, including all figures and tables. The only two exceptions are % and °C.

Since λ =1.5406 Å, you have used  Cu-Ka1, not Cu-Ka, which is a mixture of Cu-Ka1 and Cu-Ka2.