Formula mass

2

_chemical_formula_weight

Calculated density

3

_exptl_crystal_density_diffrn

Wavelength

5

_diffrn_radiation_wavelength

Theta ranges (cell and data collection)

1

_cell_measurement_theta_min



_cell_measurement_theta_max



_diffrn_reflns_theta_max

mu (in mm1)

2

_exptl_absorpt_coefficient_mu

Transmission coeffs

3

_exptl_absorpt_correction_T_min



_exptl_absorpt_correction_T_max

Crystal dimensions

1 or 2 (depending upon apparent precision)

_exptl_crystal_size_max



_exptl_crystal_size_mid



_exptl_crystal_size_min

R values

3

_refine_ls_R_factor_obs



_refine_ls_R_factor_gt



_refine_ls_R_factor_all



_refine_ls_wR_factor_all



_refine_ls_wR_factor_obs



_refine_ls_wR_factor_gt



_refine_ls_wR_factor_ref



_diffrn_reflns_av_R_equivalents

Goodness of fit

2

_refine_ls_goodness_of_fit_all



_refine_ls_goodness_of_fit_obs



_refine_ls_goodness_of_fit_gt



_refine_ls_goodness_of_fit_ref

Intensity decay

not more than 1

_diffrn_standards_decay_%

Shift/su

3

_refine_ls_shift/su_max



(If after rounding we get 0.000 put as < 0.001)

Electron density extremes

2

_refine_diff_density_max



_refine_diff_density_min

Cell measurement temperature

not more than 1

cell_measurement_temperature
