| Text
items (for
Acta Cryst. C and E,
include the
text of your paper in the CIF using the data names below) |
| _publ_contact_author_name |
Contact author's name |
| _publ_contact_author_address |
Contact author's address |
| _publ_contact_author_email |
E-mail address to be
published |
| _publ_contact_author_fax |
For editorial
communications |
| _publ_contact_author_phone |
For editorial
communications |
| _publ_contact_letter |
Letter of submission,
with date |
| _publ_requested_journal |
E.g.'Acta
Crystallographica Section C' |
| _publ_requested_category |
Acta Cryst. C: FI,
FM, FO or
AD. Acta Cryst. E: EI,
EM, EO or
AD |
| _publ_section_title |
Title of paper |
| _publ_section_title_footnote |
Footnote to title of
paper |
| _publ_author_name |
List of author(s) name(s) |
| _publ_author_footnote |
Footnote(s) to author(s)
name(s) |
| _publ_author_address |
Author(s)
address(es) |
| _publ_section_synopsis |
Synopsis
for compounds that cannot be shown as a chemical diagram. Not required
for Acta
Cryst. E. |
| _publ_section_abstract |
Abstract
of paper in English |
| _publ_section_comment |
Discussion
of study |
| _publ_section_acknowledgements |
Acknowledgements |
| _publ_section_references |
References |
| _publ_section_figure_captions |
Legends to figures |
Experimental
data
|
| _chemical_formula_sum |
Chemical
formula as sum of elements |
| _chemical_formula_moiety |
Chemical
formula in moieties |
| _chemical_formula_weight |
Chemical
formula mass (Da) |
| _chemical_melting_point |
Melting
point (K)
|
| _space_group_crystal_system |
Code for
crystal system |
| _space_group_name_H-M_alt |
Hermann-Mauguin space-group
symbol
|
| _space_group_name_Hall |
Hall space-group symbol |
| _symmetry_equiv_pos_as_xyz |
Equivalent
positions in order used by _geom_ |
_cell_length_a
_cell_length_b
_cell_length_c |
Unit-cell
lengths (Å) |
_cell_angle_alpha
_cell_angle_beta
_cell_angle_gamma |
Unit-cell
angles (°) |
| _cell_volume |
Unit-cell volume
(Å3) |
| _cell_formula_units_Z |
Number of
formulae per unit cell
|
| _exptl_crystal_density_diffrn |
Density
calculated from unit cell and contents (Mg m-3) |
| _publ_section_exptl_prep |
Compound
preparation details |
| _pd_prep_cool_rate |
Cooling
rate for preparation of
specimen (K min-1) |
| _pd_prep_pressure |
Pressure
at which specimen was
prepared (kPa) |
| _pd_prep_temperature |
Temperature
at which specimen
was prepared (K) |
| _pd_spec_size_axial |
Specimen dimension
perpendicular to the equatorial plane
(mm). (The equatorial plane contains the incident and diffracted beams.)
|
| _pd_spec_size_equat |
Specimen dimension
parallel to the scattering vector in
transmission (mm) |
| _pd_spec_size_thick |
Specimen dimension
parallel to the scattering vector in
reflection (mm) |
| _pd_spec_mounting |
Details of the container
or support (used when scattering
from the container or support contributes to the diffraction profile)
|
| _pd_spec_mount_mode |
Options: 'reflection' or 'transmission'
|
| _pd_spec_shape |
Options: 'cylinder', 'flat_sheet'
or 'irregular' |
| _pd_char_particle_morphology |
The
morphology and size of the
particles in the specimen
|
| _pd_char_colour |
Use
ICDD colour codes:
colourless, white, black, gray, brown, red, pink, orange, yellow,
green, blue, violet. Colours may be modified using the prefixes: light,
dark, whitish, blackish, grayish, brownish, reddish, pinkish, orangish,
yellowish, greenish, bluish. Intermediate hues may be indicated by
using two colours, e.g.
blue-green or bluish-green. For metallic materials the term `metallic'
may be added, e.g.
copper
metal may be described as reddish-orange-metallic.
|
| _diffrn_radiation_type |
Radiation
type (e.g.
neutron or Mo K ) |
| _diffrn_radiation_wavelength |
Radiation
wavelength (Å) (angle-dispersive measurements only)
|
| _diffrn_radiation_monochromator |
Method
used to obtain
monochromatic radiation (if relevant) (e.g.
'Ge 220') |
| _diffrn_ambient_temperature |
Measurement
temperature (K) |
| _diffrn_measurement_device_type |
Diffractometer make and
type |
| _diffrn_detector_area_resol_mean |
Resolution
of area detector
(pixels mm-1)
(if relevant)
|
| _pd_meas_scan_method |
Options: 'step', 'cont',
'tof', 'fixed'
or 'disp' (=
dispersive)
|
| _exptl_absorpt_coefficient_mu |
Linear
absorption coefficient (mm-1)
(for transmission experiments) |
| _exptl_absorpt_correction_type |
Code for absorption
correction (if applicable) |
| _exptl_absorpt_process_details |
Literature reference for
absorption correction [e.g. '(North et
al., 1968)']
(if applicable) |
| _exptl_absorpt_correction_T_min |
Minimum transmission
factor from corrections (if applicable) |
| _exptl_absorpt_correction_T_max |
Maximum transmission
factor from corrections (if applicable) |
_pd_meas_number_of_points
|
Number
of points in the measured
(not processed) powder pattern
|
| _pd_meas_2theta_range_min |
Minimum
value of two theta for
the measured powder pattern (°) (angle-dispersive measurements
only)
|
| _pd_meas_2theta_range_max |
Maximum
value of two theta for
the measured powder pattern (°) (angle-dispersive measurements
only) |
| _pd_meas_2theta_range_inc |
Increment
between points (°)
in the measured powder pattern (angle-dispersive measurements only) |
| _pd_instr_dist_src/spec |
Distance
from radiation source
to specimen (mm)
|
| _pd_instr_dist_spec/detc |
Distance
from specimen to
detector (mm) |
_pd_meas_2theta_fixed
|
2
diffractometer angle (°) in a white-beam fixed-angle experiment
(time-of-flight only) |
| _pd_proc_2theta_range_min |
Minimum
value of two theta for
the powder pattern used in the refinement (i.e.
after processing and
application of corrections) (°) (angle-dispersive measurements
only) |
| _pd_proc_2theta_range_max |
Maximum
value of two theta for
the powder pattern used in the refinement (°) (angle-dispersive
measurements
only) |
| _pd_proc_2theta_range_inc |
Increment
between points (°)
in the powder pattern used in the refinement (angle-dispersive
measurements only) |
| _pd_proc_wavelength |
Wavelength
(after calibration)
|
| _pd_block_diffractogram_id |
The
ID of the data block
containing the powder diffraction profile
|
| _pd_proc_ls_profile_function |
Profile
function
|
| _pd_proc_ls_background_function |
Treatment of background
|
| _pd_proc_ls_pref_orient_corr |
Preferred orientation
correction (if applied)
|
| _refine_ls_number_parameters |
Number
of parameters refined
|
| _refine_ls_number_restraints |
Number
of restrained parameters
|
| _refine_ls_number_constraints |
Number
of constrained parameters
|
| _refine_ls_weighting_scheme |
Options: 'sigma'
(weights based on measured s.u.'s) or 'calc'
(calculated) |
| _refine_ls_weighting_details |
Weighting
expression |
| _refine_ls_hydrogen_treatment |
Code
for H-atom treatment |
| _refine_ls_shift/su_max |
Maximum
shift/s.u. ratio after final refinement cycle |
_refine_diff_density_max
_refine_diff_density_min |
Maximum/minimum values
of final difference
map (e Å-3) |
| _refine_ls_extinction_method |
Description
of extinction correction (if applicable)
|
| _refine_ls_extinction_coef |
Extinction
coefficient (if applicable)
|
| _pd_proc_ls_prof_R_factor |
Rp |
| _pd_proc_ls_prof_wR_factor |
Rwp |
| _pd_proc_ls_prof_wR_expected |
Rexp |
| _refine_ls_R_I_factor |
RI |
| _refine_ls_R_Fsqd_factor |
R(F2) |
| _refine_ls_R_factor_all |
Conventional
crystallographic R
factor, R(F)
|
| _refine_ls_goodness_of_fit_all |
This
is the same as chi, i.e.
the square root of 'chi squared' |
| _refine_ls_restrained_S_all |
Goodness
of fit including
restraints |
| _publ_section_exptl_refinement |
Special
details of the refinement |
| _computing_data_collection |
Reference
to data-collection software |
| _computing_cell_refinement |
Reference to
cell-refinement
software |
| _computing_data_reduction |
Reference
to data-reduction software |
| _computing_structure_solution |
Reference
to structure-solution software |
| _computing_structure_refinement |
Reference
to structure-refinement software |
| _computing_molecular_graphics |
Reference
to visualization software |
| _computing_publication_material |
Reference
to publication preparation software |
|
|
| loop_ |
|
| _atom_type_symbol |
Atom type
symbol (usually element symbol) |
| _atom_type_description |
Description
of atom type |
| _atom_type_scat_source |
Reference to scattering
factors applied |
| _atom_type_scat_dispersion_real |
Real
anomalous-dispersion value applied |
| _atom_type_scat_dispersion_imag |
Imaginary
anomalous-dispersion value applied |
| _atom_type_scat_length_neutron |
Bound
coherent scattering length
(fm) (if applicable)
|
|
|
| loop_ |
|
| _atom_site_label |
Unique label identifying
the atom site |
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z |
Fractional coordinates
of atom site |
| _atom_site_U_iso_or_equiv |
Isotropic atomic
displacement parameter, or equivalent from
anisotropic atomic displacement parameters |
| _atom_site_occupancy |
Occupancy fraction for
site (default is 1.0) |
| _atom_site_disorder_assembly |
Code that identifies
functional group suffering
disorder |
| _atom_site_disorder_group |
Code
that identifies disorder group |
| _atom_site_adp_type |
Atomic
displacement parameter type |
|
|
| loop_ |
|
| _atom_site_aniso_label |
Unique
label identifying the atom site (if atom refined anisotropically)
|
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23 |
Elements of anisotropic
atomic
displacement parameter tensor (if atom refined anisotropically) |
|
|
| loop_ |
|
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2 |
Labels identifying the
atom sites 1 and 2 |
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2 |
Symmetry codes (e.g. 2_554)
for atom sites 1
and 2 |
| _geom_bond_distance |
Distance
between atom sites 1 and 2 (Å) |
| _geom_bond_publ_flag |
Flag for
print request (yes
or no) |
|
|
| loop_ |
|
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3 |
Labels identifying the
atom sites 1, 2 and 3 |
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3 |
Symmetry codes for atom
sites 1, 2 and 3 |
| _geom_angle |
Angle between atom sites
1, 2 and 3
(°) |
| _geom_angle_publ_flag |
Flag for
print request (yes
or no) |
|
|
| loop_ |
|
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4 |
Labels identifying
the atom sites 1, 2, 3 and 4 |
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4 |
Symmetry codes for atom
sites 1, 2, 3 and 4 |
| _geom_torsion |
Torsion angle
between atom sites 1, 2, 3 and 4 (°) |
| _geom_torsion_publ_flag |
Flag
for print request (yes
or no) |
|
|
| loop_ |
|
| _geom_hbond_atom_site_label_D |
Donor-atom
label in hydrogen bond |
| _geom_hbond_atom_site_label_H |
H-atom
label in hydrogen bond |
| _geom_hbond_atom_site_label_A |
Acceptor-atom
label in hydrogen bond |
| _geom_hbond_site_symmetry_D |
Symmetry
code for donor site |
| _geom_hbond_site_symmetry_H |
Symmetry
code for H-atom site |
| _geom_hbond_site_symmetry_A |
Symmetry
code for acceptor site |
| _geom_hbond_distance_DH |
Donor
atom-to-H-atom distance (Å) |
| _geom_hbond_distance_HA |
H-atom-to-acceptor
atom distance (Å) |
| _geom_hbond_distance_DA |
Donor
atom-to-acceptor atom distance (Å) |
| _geom_hbond_angle_DHA |
Donor to
H to acceptor angle (°) |
| _geom_hbond_publ_flag |
Flag for
print request (yes
or no) |
|
|
Additional
items to be published
|
The data items listed above will be included in a paper
for Acta
Crystallographica Section C
or E. To
request that the data associated with any data item not in the list
above are also included,
the data item should be specified using _publ_manuscript_incl_extra_item
and _publ_manuscript_incl_extra_defn,
and should also be listed
in _publ_contact_letter. |
| loop_ |
|
| _publ_manuscript_incl_extra_item |
Additional data item to be published |
| _publ_manuscript_incl_extra_defn |
Is
item defined in the core CIF dictionary? (yes
or no) |
|
|
Powder
profile
Each powder profile
should
be provided as a separate file. The data should include
at least one item
from each of the lists below.
Two-theta values may be specified by using *_2theta_range_min, _max and
_inc outside the data loop.
|
| _pd_block_id |
Should
match the _pd_block_diffractogram_id
used above to link the refinement with the diffraction profile
|
_pd_meas_2theta_range_min,
*_max, *_inc
_pd_meas_2theta_scan
_pd_proc_2theta_range_min,
*_max, *_inc
_pd_meas_2theta_corrected
_pd_meas_time_of_flight
_pd_meas_position
_pd_proc_energy_incident
_pd_proc_wavelength
_pd_proc_d_spacing
_pd_proc_recip_len_Q
|
The data corresponding
to the ordinate of the Rietveld plot.
If _pd_meas_time_of_flight, _pd_meas_position
or _pd_proc_energy_incident
are used, _pd_proc_d_spacing or _pd_proc_recip_len_Q
should
also be
included.
|
_pd_meas_counts_total
_pd_meas_intensity_total
_pd_proc_intensity_total
_pd_proc_intensity_net
|
The observed (or
processed) intensity values. If _pd_meas_counts_total is
not used, standard uncertainties should be specified
or least-squares weights should be included. |
_pd_meas_counts_background
_pd_meas_counts_container
_pd_meas_intensity_background
_pd_meas_intensity_container
_pd_proc_intensity_bkg_calc
_pd_proc_intensity_bkg_fix
|
Details of the background |
| _pd_proc_ls_weight |
Rietveld refinements are
almost always weighted by the
reciprocal of the intensity values or the reciprocal of the intensity
standard uncertainties squared. If any other weighting has been used,
this should be specified. If data are excluded from the fit, _pd_proc_ls_weight should be specified for all points with a zero value for the excluded points. |
_pd_calc_intensity_net
_pd_calc_intensity_total |
The calculated pattern |