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ÎÒ×î½üÏëͶһƪÎÄÕµ½Heteroatom Chemistry:
¶ÔÓÚ¾§ÌåÊý¾ÝËüÒªÇórior to submission of the manuscript, the author should deposit data for organic and metal-organic structures with the Cambridge Crystallographic Data Centre. The data (without structure factors) should be sent by email to deposit@ccdc.cam. ac.uk as an ASCII file, preferably in CIF format. Hard copy data should be sent to CCDC, 12 Union Road, Cambridge, CB2 1EZ.

A checklist of data items for deposition can be obtained from the CCDC home page ( http://www.ccdc.cam.ac.uk/ ) or by e-mail (to fileserv@ccdc.cam.ac.uk with the one-line message sendme checklist).

The data will be acknowledged within three working days, with one CCDC deposition number per structure. These numbers should be included with the following standard text in the manuscript: "CCDC ...... contains the supplementary crystallographic data for this paper. These data can be obtained free of charge via www.ccdc.cam.ac.uk/conts/retrieving.html (or from the Cambridge Crystallographic Data Centre, 12, Union Road, Cambridge CB2 1EZ, UK; fax: +44 1223 336033; or deposit@ccdc.cam.ac.uk)."

Deposited data may be accessed by the journal and checked as part of the refereeing process.

If data are revised prior to publication, a replacement file should be sent to CCDC.
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3Â¥2007-11-01 11:36:36
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4Â¥2007-11-01 15:48:22
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Data items normally present in a CIF
Items required for deposition with the CCDC, together with the corresponding CIF data names, are listed below.

Additional data items will be accepted but not necessarily included in the Cambridge Structural Database.

Structure factors will not be retained by the CCDC.

A standard CIF will usually contain all of the following:

Name of contact person
_publ_contact_author


E-mail address of contact person
_publ_contact_author_email


Authors' names
loop_
_publ_author_name


Name of the journal to which the paper has been or will be submitted
_journal_name_full


Compound name
_chemical_name_systematic or
_chemical_name_common


Compound synonym (drug name, brand name, etc.)
_chemical_name_common


Formula
_chemical_formula_moiety or
_chemical_formula_structural or
_chemical_formula_sum


Formula weight
_chemical_formula_weight


Colour
_exptl_crystal_colour


Melting point (in K)
_chemical_melting_point


Crystal habit (for example: prism)
_exptl_crystal_description


Crystallization solvent
_exptl_crystal_preparation


Unit cell parameters with standard deviations (unit cell lengths in Angstroms)
_cell_length_a
_cell_length_b
_cell_length_c
_cell_angle_alpha
_cell_angle_beta
_cell_angle_gamma


Unit cell volume (in cubic Angstroms)
_cell_volume


Space group symbol (in Hermann-Mauguin notation) and symmetry equivalent positions
_symmetry_space_group_name_H-M
loop_
_symmetry_equiv_pos_as_xyz


Z value
_cell_formula_units_Z


Calculated density
_exptl_crystal_density_diffrn


Temperature of study (in K)
_diffrn_ambient_temperature


R-factor
_refine_ls_R_factor_all
_refine_ls_R_factor_obs
_refine_ls_wR_factor_all
_refine_ls_wR_factor_obs


Atomic coordinates with standard deviations
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z


Atomic displacement parameters with standard deviations
loop_
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33


Bond lengths (in Angstroms) with standard deviations
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance


Bond angles with standard deviations
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle

Torsion angles with standard deviations
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
_geom_torsion
Provide brief details on the following special aspects of the study, if applicable:
Neutron study
_diffrn_radiation_probe


Absolute configuration determined by X-rays
_refine_ls_abs_structure_details or
_refine_ls_abs_structure_Flack or
_refine_ls_abs_structure_Rogers


Polymorphism
_exptl_special_details


Source of a natural product
_chemical_compound_source


Biological activity
_exptl_special_details


Disorder
_refine_special_details

http://www.ccdc.cam.ac.uk/products/csd/deposit/data.php4
5Â¥2007-11-01 19:05:00
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