# checkCIF procedure

**PROC-NAME**:

**REFNR01**Type_3

**PURPOSE**: To check that the ratio of _refine_ls_number_reflns and _refine_ls_number_parameters is acceptable.

**PROCEDURE**:

*CALCULATE*S = SIN [_diffrn_reflns_theta_max] / _diffrn_radiation_wavelength

RRRT = _refine_ls_number_reflns / _reflns_number_total

RRTP = _refine_ls_number_reflns / _refine_ls_number_parameters

*TEST***S < 0.59**

*IF***RRRT < 0.95**

*OR***CENTROSYMMETRIC**

*IF*RRTP < 10 issue

**ALERT**C

`"Alert C Ratio of reflections to parameters is < 10 for a centrosymmetric structure"`

RRTP < 8 issue

**ALERT**B

`"Alert B Ratio of reflections to parameters is < 8 for a centrosymmetric structure"`

RRTP < 6 issue

**ALERT**A

`"Alert A Ratio of reflections to parameters is < 6 for a centrosymmetric structure"`

**NON-CENTROSYMMETRIC**

*IF***ZMAX > 18**

*IF*RRTP < 10 issue

**ALERT**C

`"Alert C Ratio of reflections to parameters is < 10 for a non-centrosymmetric structure, where ZMAX > 18"`

RRTP < 8 issue

**ALERT**B

`"Alert B Ratio of reflections to parameters is < 8 for a non-centrosymmetric structure, where ZMAX > 18"`

RRTP < 6 issue

**ALERT**A

`"Alert A Ratio of reflections to parameters is < 6 for a non-centrosymmetric structure, where ZMAX > 18"`

*ELSE*RRTP < 8 issue

**ALERT**C

`"Alert C Ratio of reflections to parameters is < 8 for a non-centrosymmetric structure, where ZMAX < 18"`

RRTP < 6 issue

**ALERT**B

`"Alert B Ratio of reflections to parameters is < 6 for a non-centrosymmetric structure, where ZMAX < 18"`

RRTP < 4 issue

**ALERT**A

`"Alert A Ratio of reflections to parameters is < 4 for a non-centrosymmetric structure, where ZMAX < 18"`

The ratio of reflections used in the refinement to refined parameters
(the r/p ratio) is important for ensuring precise atomic and
geometric parameters. Higher r/p ratios generally improve the precision.
It is expected that for centrosymmetric space groups, the r/p ratio should be at least 10:1. This also applies for non-centrosymmetric space groups when an element heavier than chlorine is present, because the heavy atom usually improves the diffracting power of the sample to an extent that makes it worthwhile to collect additional high angle data and thereby obtain higher r/p ratios. For non-centrosymmetric space groups when only elements lighter than argon are present, it is expected that the r/p ratio should be at least 8:1.
If you are having difficulty obtaining a suitable r/p ratio, consider
the following: Note that if you have measured data to at least sin(theta)/lambda of 0.6 (theta(max) = 25 deg. for Mo radiation; theta(max) = 67 deg. for Cu radiation) and you have used all available unique reflections in the refinement, the reflection/parameter test is not applied, because it is considered that you have measured an appropriate quantity of data and that you have made the best possible use of that data. Also note that with light atom non-centrosymmetric structures where anomalous dispersion effects are insignificant, it is unwise to attempt to use unmerged Friedel-related reflections simply to boost the r/p ratio. |