%$spy.GetParam(snum.report.title)%
| Crystal submitted by: |
| %$spy.GetParam(snum.report.submitter)% |
| Crystal submitted on: |
| %$spy.GetParam(snum.report.date_submitted)% |
| Data collected on: |
| %$spy.GetParam(snum.report.date_collected)% |
| Structure solved by: |
| %$spy.GetParam(snum.report.operator)% |
Table 1 Crystal data and structure refinement for %$spy.GetParam(snum.report.title)%
|
Identification code
|
%$spy.GetParam(snum.report.title)%
|
|
Empirical formula
|
%$xf.getFormula(html)%
|
|
Formula weight
|
%3%
|
|
Temperature/K
|
%27%
|
|
Radiation wavelength/K
|
%15%
|
|
Crystal system
|
%1%
|
|
Space group
|
%$sg(%%h)%
|
|
a/Å, b/Å, c/Å
|
%_cell_length_a%, %_cell_length_b%, %_cell_length_c%
|
|
α/°, β/°, γ/°
|
%8%, %9%, %10%
|
|
Volume/Å3
|
%11%
|
|
Z
|
%16%
|
|
ρcalcmg/mm3
|
%17%
|
|
μ/mm‑1
|
%19%
|
|
F(000)
|
%20%
|
|
Crystal size/mm3
|
%23% × %24% × %25%
|
|
2Θ range for data collection
|
%61% to %30%°
|
|
Index ranges
|
%31% ≤ h ≤ %32%, %33% ≤ k ≤ %34%, %35% ≤ l ≤ %36%
|
|
Reflections collected
|
%29%
|
|
Independent reflections
|
%37%[R(int) = %38%]
|
|
Data/restraints/parameters
|
%37%/%77%/%58%
|
|
Goodness-of-fit on F2
|
%56%
|
|
Final R indexes [I>=2σ (I)]
|
R1 = %51%, wR2 =
%53%
|
|
Final R indexes [all data]
|
R1 = %52%, wR2 = %54%
|
|
Largest diff. peak/hole / e Å-3
|
%59%/%60%
|