Help on Adding a New Structure

The obligatory data is marked with asterisk (*).

Compound

Formulae(*): _chemical_formula_structural
Common name (not obligatory): _chemical_name_common
Mineral name (not obligatory)
Number of independent atoms(*): the number of the atom sites. This information is not included as data item in the CIF files. It is used to show you the proper number of fields for the atom sites data

Publication

Author(s): the name(s) of the authors have to be given with correspondence to the requirements for _publ_author_name CIF data item. The names of the authors have to be separated with semicolon ";" or have to be given on different rows
Title: _publ_section_title
(the subscripts and superscripts as well as the greek symbols have to be given with accordance with the CIF format)
Journal: _journal_name_full, _journal_volume, _journal_year, _journal_page_first, _journal_page_last. The first and the last page have to be given separated by "-"

For contact

Name(*): _publ_contact_author_name
e-mail(*): Note, the e-mail address you give will be used to inform you about changes made on the structure data, so, please, give valid e-mail address: _publ_contact_author_email

Experimental

Temperature(K): _diffrn_ambient_temperature
Measured with: _diffrn_radiation_probe
Maximal order of satellites(*): _diffrn_reflns_satellite_order_max
Maximum order of observed satellites.
Refinement details: _refine_special_details

Overall phason correction

Formula(*): _refine_ls_overall_phason_formula
The expression for the overall phason correction if used.
Coefficient(*): _refine_ls_overall_phason_coeff
The phason coefficient used to calculate the overall phason correction.

Independent determination of the average structure(*): If the average structure is determined independently the corresponding data have to be given. To do so answer with Yes.

For the case of composites the following data is obligatory:

Number of subsystems(*): _cell_subsystem_number
The number of subsystems used to define the structural model of a composite structure.
Modulation dimension(*): _cell_modulation_dimension
Number of additional reciprocal vectors needed to index the whole diffraction pattern using integer Miller indices.