Customizing a data sheet
Besides the options "brief" and "comprehensive", the data sheet can be customized by the user, i.e. the selection and order of the items as well as a few more options can be changed.
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Next article: Powder pattern simulation
Besides the options "brief" and "comprehensive", the data sheet can be customized by the user
(i.e. the selection and order of the items as well as a few more options can be changed) in the Data Sheet Settings dialog.
This is available through the command Configure [Data Sheet] in the data sheet's context menu or from the dropdown menu in the title bar of the data sheet.
The screenshot shows the dialog for the configuration Customized selected.
Note that all sections and fields are available for setting or clearing a checkmark, and the Up and Down buttons are enabled to change the order of an item selected in the tree list.
List of available sections and fields
The list shows the sections and fields (indented) that are displayed in the "Brief"
or "Comprehensive" configurations, or are available for the "Customized" configuration,
rsp. For "Customized" only, you can select or hide fields or sections by setting or clearing the corresponding
checkmarks each. For a description of the available
sections and fields, see below.
Up and Down
Use these buttons to move a field up or down, rsp.
Mark all and Clear all
To set checkmarks of all fields and section, or to clear all checkmarks, use the corresponding push button.
Reset to default
This sets the configuration that is selected in the Configuration group back to
its default settings. If this configuration is Customized, also the selection of sections and fields in the list will be reset to default, which corresponds with the selection of the configuration brief.
The following table lists all available sections and fields for "customized" configuration.
Please note that some of the fields show summaries of two or more other fields, rsp., e.g. "Cell (brief)" is a field,
typically used in the data brief, that summarizes "Cell parameters", "Cell ratios", "Cell volume", and "Z".
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General |
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Title |
Typically the name of the "data_" block when imported from CIF, cf. "Structure/Title..." |
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Origin |
Origin of the structure data set, e.g. "COD" for Crystallography Open Database |
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Code |
Database-specific code of the structure data set |
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Database dates |
Dates when the structure data set was recorded and/or updated in the database |
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Origin (brief) |
This summarizes origin (as above) with (database) code, e.g. "COD: 1501635" |
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Common name |
Trivial name of the compound (does not necessarily agree with IUPAC nomenclature) |
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Systematic name |
Systematic name (according to IUPAC or Chemical Abstracts nomenclature) |
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Name (common or systematic) |
Accesses common or systematic name - or both, if available (used for data brief) |
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Structural formula |
Formula with element symbols and stoichiometric indices arranged to express components
(e.g. molecule ions) |
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Analytical formula |
Represents elements and stoichiometric indices resulting from a separate analytical
determination (often contains trace elements not appearing in the atomic parameter
list) |
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Formula (structural or analytical) |
Structural or analytical formula - or both, if both available (used for data brief) |
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Bibliographic data |
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Author(s) |
Lists the authors' names |
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Publication title |
The title as used in the publication, not to be mismatched with the title mentioned
above. |
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Citation |
Complete journal name (if available) or at least coden, followed by volume, page(s),
and publication year |
|
Mineral name |
Mineral name of the compound, typically as defined by the International Mineralogical
Association, e.g. "chalcopyrite" |
|
Compound source |
Origin of the compound, which can be the place where a mineral was found or the
origin of a natural product, e.g. "from Kaiserstuhl, Germany" |
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Source (mineral, location) |
Summarizes mineral name and compound source, used for data brief |
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Structure type |
Typically applied to minerals and inorganic compounds, e.g. "perovskite", "sphalerite",
"C3" |
|
Creation method |
Typically from CIF import (_audit_creation_method) |
|
Comments |
Typically from CIF import (_publ_section_comment) |
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Phase data |
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Formula sum |
Formula derived from the atomic parameter list, regarding number of formula units
(Z) |
|
Formula weight |
Formula weight calculated from atom masses of the formula sum's elements (g/mol) |
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Crystal system |
Crystal system, e.g. "orthorhombic", derived from the Int. Tables space group number |
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Space group |
Hermann-Mauguin symbol of the space group, followed by Int. Tables space group number |
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Space group (brief) |
Summarizes Hermann Mauguin symbol, space group number and crystal system (for data
brief) |
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Cell parameters |
Unit cell axes' a, b, c lengths (Angstroem) and angles between (alpha, beta, gamma,
in degree) but only as far as mandatory depending on the crystal system. |
|
Cell ratio |
Ratios of the unit cell axes' lengths a/b, b/c, and c/a |
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Cell volume |
Volume of the unit cell, given in Angstroem^3 |
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Z |
Number of formula units (typically referring to formula sum) in the unit cell |
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Cell (brief) |
Summary (for data brief) of cell parameters, ratios, volume, as well as Z |
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Calc. density |
Density (in g/cm^3), calculated from formula weight, Z and unit cell size |
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Meas. density |
Measured density, e.g. imported from CIF "_exptl_crystal_density_meas", in g/cm^3 |
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Density (brief) |
Summarizes calculated and/or measured density, in g/cm^3 (for data brief) |
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Melting point |
Melting point of the compound, e.g. imported from CIF , in K |
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R All |
Residual factor, typically imported from CIF "_refine_ls_r_factor_all" |
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R Obs |
Residual factor for the reflections classified as 'observed', typically from "_refine_ls_r_factor_obs" |
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Pearson code |
Code describing crystal system, Bravais lattice, and the number of atoms in the
unit cell, e.g. "oA164" for an orthorhombic, base-centered (A) structure with 164
atoms in the unit cell. |
|
Formula type |
"ANX formula": Formula describing a compound but not with element symbols but A,
B, C, etc. for cations, and X, Y, Z for anions, along with stoichiometric indexes.
M, N, O etc. are used, if no oxidation/charges are given. Example "ABX4" for NaClO4,
KClO4 etc. |
|
Wyckoff sequence |
Lists the Wyckoff letters of all atom sites in the structure, in reverse alphabetic
order, with a number being added when a particular Wyckoff position is present more
than once, e.g. "b20a" |
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Atomic parameters |
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Table of atomic parameters |
Table with atom symbol, oxidation number, Wyckoff letter and multiplicity, site
symmetry symbol, site occupation factor, disorder, x/a, y/b, z/c (or simply x, y,
z in Å for a molecular structure, rsp.), isotropic displacement
parameter, and flags (dummy or calculated position, or attached H/D atoms). The
columns oxidation number, site occupation factor, isotropic displacement parameter,
disorder, and flags may be omitted, if not defined. |
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Anisotropic displacement parameters |
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Table of anisotropic displacement parameters |
Table with atom symbol as well as the six anisotropic displacement parameters Uij [Å2],
Bij [Å2], or βij. |
|
Bond parameters |
|
Table of bond parameters |
Table with symbols of the two connected atoms, along with symmetry operation (unless
"x, y, z"), type, and reported bond length in Å.
|
|
Contact parameters |
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Table of contact parameters |
Table with symbols of the two connected atoms, reported atom distance in Å as well as the distance [Å] relative to
the sum of the van der Waals radii.
|
|
H-bond parameters |
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Table of H-bond parameters |
Table with symbols of donor (D), H, and acceptor (A) atom as well as distance D-H,
H-A, D-A in Å and angle D-H-A in degrees.
|
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Selected geometric informations |
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Table of distances, angles, torsion angles |
Up to three tables of measured or reported distances, angles, and torsion angles
informations. These informations may come from interactive measurements in Diamond
(cf. Tools/Measure[...] commands) or have been imported from CIF data, e.g. "_geom_angle_xxx".
Given are the two, three, or four atoms along with the distance [Å] or the (torsion) angle in degree. |
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Selected hydrogen bonds |
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Table of H-bond infos |
Table from reported H-bond informations, typically from CIF "_geom_hbond_xxx", with
donor (D), H, and acceptor (A) atom, distances D-H, H-A, D-A in Å, and angle D-H-A
in degrees. |
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Extended geometric informations |
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Table of extended geometric infos |
Table with results from interactive measurements using "Tools/Measure Planes etc.".
This can be distances of atoms from a plane or line, or distances or angles between
planes and/or lines. Distances are given in Å, angles in degrees.
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Previous article: Data sheet contents
Next article: Powder pattern simulation
[1] ICSD: 23119. Jackson P F, Johnson B F G, Lewis J, Nicholls J N, McPartlin M, Nelson W J H;
"Synthesis of the Carbido Anion (Os5 C (C O)15 I)and the X-Ray Crystal Structures of Os5 C (C O)15 and Ph3 P)2 N) (Os5 C (C O)15 I)";
JCCCA, 1980, 564-566 (1980).
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