XTAB
val
File Name {{d['sample']|safe}}
Chemical Name {{d['_chemical_name_systematic']|safe}}
Chemical Formula {{d['_chemical_formula_sum']|safe}}
Crystal System {{d['_space_group_crystal_system']|safe}}
Space Group {{d['_space_group_name_H-M_alt']|safe}}
Crystal Description {{d['_exptl_crystal_description']|safe}}
Crystal Colour {{d['_exptl_crystal_colour' ]|safe}}
a (Å) {{d['_cell_length_a' ]|safe}}
b (Å) {{d['_cell_length_b' ]|safe}}
c (Å) {{d['_cell_length_c' ]|safe}}
α (°) {{d['_cell_angle_alpha' ]|safe}}
β (°) {{d['_cell_angle_beta' ]|safe}}
γ (°) {{d['_cell_angle_gamma' ]|safe}}
Volume (Å3) {{d['_cell_volume']|safe}}
Crystal Size (mm3) {{d['_exptl_crystal_size_max']|safe}} × {{d['_exptl_crystal_size_mid']|safe}} × {{d['_exptl_crystal_size_min']|safe}}
Density (a.u.) {{d[ '_exptl_crystal_density_diffrn']|safe}}
μ (mm-1) {{d[ '_exptl_absorpt_coefficient_mu']|safe}}
Absorption Correction {{d[ '_exptl_absorpt_correction_type ']|safe}}
Tmin, Tmax {{d[ '_exptl_absorpt_correction_T_min']|safe}} , {{d[ '_exptl_absorpt_correction_T_max']|safe}}
Temp (K) {{d['_diffrn_ambient_temperature']|safe}}
λ (Å) {{d['_diffrn_radiation_wavelength']|safe}}
Radiation type {{d['_diffrn_radiation_type']|safe}}
Measured Reflections {{d['_diffrn_reflns_number']|safe}}
Θmax {{d['_diffrn_reflns_theta_max']|safe}}
Scan Mode ω & φ
R1 (all) {{d[ '_refine_ls_R_factor_all' ]|safe}}
R1 (I > 2σ) {{d[ '_refine_ls_R_factor_gt' ]|safe}}
wR2 (all) {{d[ '_refine_ls_wR_factor_ref' ]|safe}}
wR2 (I > 2σ) {{d[ '_refine_ls_wR_factor_gt' ]|safe}}
Goodness of Fit {{d[ '_refine_ls_goodness_of_fit_ref']|safe}}
H atom refinement {{d[ '_refine_ls_hydrogen_treatment']|safe}}
Independent Reflections {{d['_reflns_number_total' ]|safe}}
Independent Reflections (I > 2σ) {{d['_reflns_number_gt' ]|safe}}
Max and Min residual {{d['_refine_diff_density_max']|safe}}, {{d['_refine_diff_density_min']|safe}}
Data / Parameters / Restraints {{d[ '_refine_ls_number_reflns' ]|safe}} / {{d['_refine_ls_number_parameters' ]|safe}} / {{d['_refine_ls_number_restraints']|safe}}
ShelXL Version {{d['_shelx_SHELXL_version_number']|safe}}