%$spy.getStyles(spy.GetParam(user.report.style_full_path))% %$spy.getStyles(spy.GetParam(user.report_journal_style))%
%$spy.getReportImageData_ac4(w560,ac4.report.logo)%

%$spy.getReportPhilItem(snum.report.title)%
%$spy.ac4.get_submitter_details()%
%$spy.ac4.get_report_RInfo()%
%$spy.getReportImageData_ac4(w1120)%
%$xf.getFormula(html)%
%1%, %$sg(%%h)%
a/Å: %_cell_length_a%
b/Å: %_cell_length_b%
c/Å: %_cell_length_c%
α/°: %8%
β/°: %9%
γ/°: %10%
Diffractometer %$spy.GetParam(snum.report.diffractometer)%
Radiation Source %$spy.ac4.format_radiation_source(\%_diffrn_radiation_type\%,\%_diffrn_radiation_wavelength\%)%
Data Collection %_computing_data_collection%
Collection Notes %$spy.getFileContents(snum.report.data_collection_notes)%
%$spy.getReportImageData_ac4(w235,snum.report.crystal_images)%

%$spy.getReportExtraCIFItems(leftcol, data)%
Table 1 Crystal data and structure refinement for %$spy.GetParam(snum.report.title)%
Identification code
%$spy.GetParam(snum.report.title)%
Empirical formula
%$xf.getFormula(html)%
Formula weight
%3%
Temperature/K
%27%
Crystal system
%1%
Space group
%$sg(%%h)%
a/Å
%_cell_length_a%
b/Å
%_cell_length_b%
c/Å
%_cell_length_c%
α/°
%8%
β/°
%9%
γ/°
%10%
Volume/Å3
%11%
Z
%16%
ρcalcmg/mm3
%17%
μ/mm-1
%19%
F(000)
%$spy.round_to_n_digits(%%20%%,1)%
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
%$spy.round_to_n_digits(%%56%%,3)%
Final R indexes [I>=2σ (I)]
R1 = %$spy.round_to_n_digits(%%51%%,4)%, wR2 = %$spy.round_to_n_digits(%%53%%,4)%
Final R indexes [all data]
R1 = %$spy.round_to_n_digits(%%52%%,4)%, wR2 = %$spy.round_to_n_digits(%%54%%,4)%
Largest diff. peak/hole / e Å-3
%$spy.round_to_n_digits(%%59%%,2)%/%$spy.round_to_n_digits(%%60%%,2)%