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Acta Cryst. (2005). E61, m757-m758 [ doi:10.1107/S1600536805009037 ]
Caesium chloride 2-(N-morpholinio)ethanesulfonate
D. Milic, M. Renic and D. Matkovic-Calogovic
Online 31 March 2005
checkCIF/PLATON results
No syntax errors found
The following ALERTS were generated. Each ALERT has the format
test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level A
CHEM001_ALERT_1_A _chemical_formula_sum is missing
Chemical formula as sum of elements.
The following tests will not be performed.
CELLZ_01,CHEMS_01,CHEMW_01
CHEM003_ALERT_1_A _chemical_formula_weight is missing
Chemical formula mass (Da).
The following tests will not be performed.
CHEMW_01,CHEMW_02,CHEMW_03,DENSD_01
SYMM001_ALERT_1_A _symmetry_cell_setting is missing
The cell setting should be one of the following
* triclinic
* monoclinic
* orthorhombic
* tetragonal
* rhombohedral
* trigonal
* hexagonal
* cubic
The following tests will not be performed.
SYMMS_01,SYMMS_02
SYMM003_ALERT_1_A _symmetry_space_group_name_H-M is missing
Space-group symbol, including unique axis.
The following tests will not be performed.
CELLZ_01,CHEMW_03,REFLT_03,SYMMG_01,SYMMG_02
CELL001_ALERT_1_A _cell_volume is missing
Unit-cell volume (A3).
The following tests will not be performed.
ABSMU_01,CELLV_01,CELLV_02,DENSD_01,REFLT_03
CELL002_ALERT_1_A _cell_formula_units_Z is missing
Number of formulae per unit cell.
The following tests will not be performed.
ABSMU_01,CELLZ_01,DENSD_01
EXPT001_ALERT_1_A _exptl_crystal_density_diffrn is missing
Density calculated from unit cell and contents (Mg m-3).
The following tests will not be performed.
DENSD_01,DENSX_01
DIFF001_ALERT_1_A _diffrn_radiation_type is missing
The radiation type should contain one of the following
* 'Cu K\a'
* 'Mo K\a'
* 'Ag K\a'
* neutron
* synchrotron
The following tests will not be performed.
ABSMU_01,ABSTM_02,CRYSS_01,RADNW_01
DIFF002_ALERT_1_A _diffrn_radiation_wavelength is missing
Radiation wavelength (A).
The following tests will not be performed.
RADNW_01,REFLT_03,REFNR_01,THETM_01
CELL003_ALERT_1_A _cell_measurement_reflns_used is missing
Number of reflections used to measure unit cell.
CELL004_ALERT_1_A _cell_measurement_theta_min is missing
Minimum theta of reflections used to measure unit cell.
The following tests will not be performed.
CELLT_01
CELL005_ALERT_1_A _cell_measurement_theta_max is missing
Maximum theta of reflections used to measure unit cell.
The following tests will not be performed.
CELLT_01
CELL006_ALERT_1_A _cell_measurement_temperature is missing
Measurement temperature (K).
The following tests will not be performed.
CELLK_01
EXPT004_ALERT_1_A _exptl_absorpt_coefficient_mu is missing
Linear absorption coefficient (mm-1).
The following tests will not be performed.
ABSMU_01,ABSTM_02
EXPT005_ALERT_1_A _exptl_crystal_description is missing
Crystal habit description.
The following tests will not be performed.
CRYSR_01
EXPT009_ALERT_1_A No crystal dimensions have been given.
The following tests will not be performed.
CRYSS_01,CRYSS_02
EXPT108_ALERT_1_A The magnitudes of the crystal dimensions do not
match the min, mid and max definitions
EXPT010_ALERT_1_A _exptl_crystal_colour (_pd_char_colour for powder) is missing
Crystal colour.
The following tests will not be performed.
CRYSC_01
DIFF003_ALERT_1_A _diffrn_measurement_device_type is missing
Diffractometer make and type. Replaces _diffrn_measurement_type.
DIFF005_ALERT_1_A _diffrn_measurement_method is missing
Mode of intensity measurement and scan.
DIFF007_ALERT_1_A _diffrn_reflns_number is missing
Total number of reflections measured.
The following tests will not be performed.
REFLG_01,REFLT_01
REFL001_ALERT_1_A _reflns_number_total is missing
Number of symmetry-independent reflections.
The following tests will not be performed.
REFLT_01,REFLT_02,REFLT_03,REFNR_01
REFL002_ALERT_1_A _reflns_number_gt is missing
Number of reflections > sigma threshold.
The following tests will not be performed.
REFLG_01,REFLT_02
REFL004_ALERT_1_A _reflns_threshold_expression is missing
Sigma expression for F, F2 or I threshold.
The following tests will not be performed.
REFLE_01
DIFF008_ALERT_1_A _diffrn_reflns_theta_max is missing
Maximum theta of measured reflections.
The following tests will not be performed
REFLT_03,REFNR_01,THETM_01
DIFF013_ALERT_1_A _diffrn_reflns_limit_h_min is missing
Minimum h index of measured data.
The following tests will not be performed
REFLL_01
DIFF014_ALERT_1_A _diffrn_reflns_limit_h_max is missing
Maximum h index of measured data.
The following tests will not be performed
REFLL_01
DIFF015_ALERT_1_A _diffrn_reflns_limit_k_min is missing
Minimum k index of measured data.
The following tests will not be performed
REFLL_01
DIFF016_ALERT_1_A _diffrn_reflns_limit_k_max is missing
Maximum k index of measured data.
The following tests will not be performed
REFLL_01
DIFF017_ALERT_1_A _diffrn_reflns_limit_l_min is missing
Minimum l index of measured data.
The following tests will not be performed
REFLL_01
DIFF018_ALERT_1_A _diffrn_reflns_limit_l_max is missing
Maximum l index of measured data.
The following tests will not be performed
REFLL_01
DIFF019_ALERT_1_A _diffrn_standards_number is missing
Number of standards used in measurement.
DIFF020_ALERT_1_A _diffrn_standards_interval_count and
_diffrn_standards_interval_time are missing. Number of measurements
between standards or time (min) between standards.
DIFF022_ALERT_1_A _diffrn_standards_decay_% is missing
Percentage decrease in standards intensity.
REFI001_ALERT_1_A _refine_ls_structure_factor_coef is missing
The structure factor coefficient should be one of the following
* Inet
* Fsqd
* F
The following tests will not be performed
FCOEF_01
REFI003_ALERT_1_A _refine_ls_R_factor_gt is missing
R factor of F for reflections > threshold.
The following tests will not be performed
RFACG_01
REFI005_ALERT_1_A _refine_ls_wR_factor_ref is missing
R factor of coefficient for refinement reflections.
The following tests will not be performed
RFACR_01
REFI007_ALERT_1_A _refine_ls_goodness_of_fit_ref is missing
Goodness of fit S for refinement reflections.
The following tests will not be performed
GOODF_01
REFI009_ALERT_1_A _refine_ls_number_reflns is missing
Number of reflections used in refinement.
The following test will not be performed
REFNR_01
REFI010_ALERT_1_A _refine_ls_number_parameters is missing
Number of parameters refined.
The following tests will not be performed
REFNR_01
REFI011_ALERT_1_A _refine_ls_weighting_scheme is missing
The weighting scheme should be one of the following
* sigma
* calc
The following tests will not be performed
WEIGH_01
REFI015_ALERT_1_A _refine_ls_shift/su_max is missing
Maximum shift/s.u. ratio after final refinement cycle.
The following tests will not be performed
SHFSU_01
REFI017_ALERT_1_A _refine_diff_density_max is missing
Maximum value of final difference map (e A-3).
The following tests will not be performed
DIFMN_01,DIFMX_01,DIFMX_02
REFI018_ALERT_1_A _refine_diff_density_min is missing
Minimum value of final difference map (e A-3).
The following tests will not be performed
DIFMN_01,DIFMN_02,DIFMN_03
ATOM002_ALERT_1_A _atom_site_label is missing
Unique label identifying the atom site.
ATOM003_ALERT_1_A _atom_site_fract_x is missing
Fractional coordinates of atom site.
ATOM004_ALERT_1_A _atom_site_fract_y is missing
Fractional coordinates of atom site.
ATOM005_ALERT_1_A _atom_site_fract_z is missing
Fractional coordinates of atom site.
ATOM006_ALERT_1_A _atom_site_U_iso_or_equiv is missing
Isotropic atomic displacement paramter, or equivalent from
anisotropic atomic displacement parameters.
TYPE100_ALERT_1_A _atom_site_label is not of type char.
TYPE101_ALERT_1_A _atom_site_fract_x is not of type numb.
TYPE102_ALERT_1_A _atom_site_fract_y is not of type numb.
TYPE103_ALERT_1_A _atom_site_fract_z is not of type numb.
GEOM005_ALERT_1_A _geom_angle_atom_site_label_1 is missing
Label identifying the atom site 1.
ABSTY01_ALERT_1_A The absorption correction should be one of the following
* none
* analytical
* integration
* numerical
* gaussian
* empirical
* psi-scan
* multi-scan
* refdelf
* sphere
* cylinder
Alert level C
ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without
a literature citation. This should be contained in the
_exptl_absorpt_process_details field.
Absorption correction given as Not Given
55 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
1 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
56 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
0 ALERT type 2 Indicator that the structure model may be wrong or deficient
0 ALERT type 3 Indicator that the structure quality may be low
0 ALERT type 4 Improvement, methodology, query or suggestion
checkCIF publication errors
Alert level A
PUBL004_ALERT_1_A The contact author's name and address are missing,
_publ_contact_author_name and _publ_contact_author_address.
PUBL005_ALERT_1_A _publ_contact_author_email, _publ_contact_author_fax and
_publ_contact_author_phone are all missing.
At least one of these should be present.
PUBL006_ALERT_1_A _publ_requested_journal is missing
e.g. 'Acta Crystallographica Section C'
PUBL008_ALERT_1_A _publ_section_title is missing. Title of paper.
PUBL009_ALERT_1_A _publ_author_name is missing. List of author(s) name(s).
PUBL010_ALERT_1_A _publ_author_address is missing. Author(s) address(es).
PUBL012_ALERT_1_A _publ_section_abstract is missing.
Abstract of paper in English.
PUBL016_ALERT_1_A Details of the refinement are missing.
e.g. _publ_section_exptl_refinement
_computing_data_collection
_computing_cell_refinement , etc.
ATOM001_ALERT_1_A _atom_type_scat_source is missing
Reference to scattering factors applied.
Alert level G
PUBL013_ALERT_1_G The _publ_section_comment (discussion of study) is
missing. This is required for a full paper submission (but is
optional for an electronic paper).
PUBL017_ALERT_1_G The _publ_section_references section is missing or
empty.
9 ALERT level A = Data missing that is essential or data in wrong format
2 ALERT level G = General alerts. Data that may be required is missing
# start Validation Reply Form
_vrf_PUBL004_GLOBAL
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PROBLEM: The contact author's name and address are missing,
RESPONSE: ...
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_vrf_PUBL005_GLOBAL
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PROBLEM: _publ_contact_author_email, _publ_contact_author_fax and
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_vrf_PUBL006_GLOBAL
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PROBLEM: _publ_requested_journal is missing
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_vrf_PUBL008_GLOBAL
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PROBLEM: _publ_section_title is missing. Title of paper.
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_vrf_PUBL009_GLOBAL
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PROBLEM: _publ_author_name is missing. List of author(s) name(s).
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_vrf_PUBL010_GLOBAL
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_vrf_PUBL012_GLOBAL
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_vrf_PUBL016_GLOBAL
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_vrf_ATOM001_GLOBAL
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_vrf_CHEM001_csclmes
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PROBLEM: _cell_volume is missing
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PROBLEM: _cell_formula_units_Z is missing
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_vrf_EXPT001_csclmes
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_vrf_DIFF001_csclmes
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PROBLEM: _diffrn_radiation_wavelength is missing
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_vrf_CELL003_csclmes
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PROBLEM: _cell_measurement_reflns_used is missing
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PROBLEM: _cell_measurement_theta_min is missing
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_vrf_CELL006_csclmes
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PROBLEM: _cell_measurement_temperature is missing
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_vrf_EXPT004_csclmes
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PROBLEM: _exptl_absorpt_coefficient_mu is missing
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_vrf_EXPT005_csclmes
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PROBLEM: _exptl_crystal_description is missing
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_vrf_EXPT009_csclmes
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PROBLEM: No crystal dimensions have been given.
RESPONSE: ...
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_vrf_EXPT108_csclmes
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PROBLEM: The magnitudes of the crystal dimensions do not
RESPONSE: ...
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_vrf_EXPT010_csclmes
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PROBLEM: _exptl_crystal_colour (_pd_char_colour for powder) is missing
RESPONSE: ...
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_vrf_DIFF003_csclmes
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PROBLEM: _diffrn_measurement_device_type is missing
RESPONSE: ...
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_vrf_DIFF005_csclmes
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PROBLEM: _diffrn_measurement_method is missing
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_vrf_DIFF007_csclmes
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PROBLEM: _diffrn_reflns_number is missing
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_vrf_REFL001_csclmes
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PROBLEM: _reflns_number_total is missing
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PROBLEM: _reflns_number_gt is missing
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PROBLEM: _reflns_threshold_expression is missing
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_vrf_DIFF008_csclmes
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PROBLEM: _diffrn_reflns_theta_max is missing
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PROBLEM: _diffrn_reflns_limit_h_min is missing
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_vrf_DIFF014_csclmes
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PROBLEM: _diffrn_reflns_limit_h_max is missing
RESPONSE: ...
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_vrf_DIFF015_csclmes
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PROBLEM: _diffrn_reflns_limit_k_min is missing
RESPONSE: ...
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_vrf_DIFF016_csclmes
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PROBLEM: _diffrn_reflns_limit_k_max is missing
RESPONSE: ...
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_vrf_DIFF017_csclmes
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PROBLEM: _diffrn_reflns_limit_l_min is missing
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_vrf_DIFF018_csclmes
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PROBLEM: _diffrn_reflns_limit_l_max is missing
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_vrf_DIFF019_csclmes
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PROBLEM: _diffrn_standards_number is missing
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_vrf_DIFF020_csclmes
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PROBLEM: _diffrn_standards_interval_count and
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_vrf_DIFF022_csclmes
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PROBLEM: _diffrn_standards_decay_% is missing
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_vrf_REFI001_csclmes
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PROBLEM: _refine_ls_structure_factor_coef is missing
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PROBLEM: _refine_ls_R_factor_gt is missing
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_vrf_REFI009_csclmes
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PROBLEM: _refine_ls_number_reflns is missing
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PROBLEM: _atom_site_label is not of type char.
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PROBLEM: _atom_site_fract_x is not of type numb.
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PROBLEM: _atom_site_fract_y is not of type numb.
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PROBLEM: _atom_site_fract_z is not of type numb.
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PROBLEM: _geom_angle_atom_site_label_1 is missing
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_vrf_ABSTY01_csclmes
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PROBLEM: The absorption correction should be one of the following
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# end Validation Reply Form
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