| 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}} |