Table 1 Crystal data and structure refinement for %$spy.GetParam(snum.report.title)%
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Identification code
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%$spy.GetParam(snum.report.title)%
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Empirical formula
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%$xf.getFormula(html)%
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Formula weight
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%3%
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Temperature/K
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%27%
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Crystal system
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%1%
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Space group
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%$sg(%%h)%
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a/Å
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%_cell_length_a%
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b/Å
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%_cell_length_b%
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c/Å
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%_cell_length_c%
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α/°
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%8%
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β/°
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%9%
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γ/°
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%10%
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Volume/Å3
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%11%
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Z
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%16%
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ρcalcmg/mm3
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%17%
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m/mm‑1
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%19%
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F(000)
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%$spy.round_to_n_digits(%%20%%,1)%
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Crystal size/mm3
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%23% × %24% × %25%
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2Θ range for data collection
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%61% to %30%°
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Index ranges
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%31% ≤ h ≤ %32%, %33% ≤ k ≤ %34%, %35% ≤ l ≤ %36%
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Reflections collected
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%29%
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Independent reflections
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%37%[R(int) = %38%]
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Data/restraints/parameters
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%37%/%77%/%58%
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Goodness-of-fit on F2
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%$spy.round_to_n_digits(%%56%%,3)%
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Final R indexes [I>=2σ (I)]
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R1 = %$spy.round_to_n_digits(%%51%%,4)%, wR2 =
%$spy.round_to_n_digits(%%53%%,4)%
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Final R indexes [all data]
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R1 = %$spy.round_to_n_digits(%%52%%,4)%, wR2 = %$spy.round_to_n_digits(%%54%%,4)%
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Largest diff. peak/hole / e Å-3
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%$spy.round_to_n_digits(%%59%%,2)%/%$spy.round_to_n_digits(%%60%%,2)%
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%$spy.getReportExtraCIFItems(leftcol, data)%