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}} |