##############################################################################
###    CIF submission form for molecular structure report (Acta Cryst. C)  ###
###                                         Version: 2.0.3 (1 March 2007)  ###
##############################################################################

# This is an electronic "form" for submitting a structural paper to Acta Cryst.
# Section C as a Crystallographic Information File. Full details of the format
# of such files are given in the paper "The Crystallographic Information File
# (CIF): a New Standard Archive File for Crystallography" by S. R. Hall, F. H.
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. 
#
# The current version of the core CIF dictionary is obtainable from
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.3.1.
#
# Note that all fields should be numeric or character type EXCEPT those which
# are flagged as 'text' - free-form text of any length may be included in
# these latter fields provided the text block begins and ends with a semicolon
# as the first character of a new line. Note also that the query marks
# '?' are significant as placeholders, and should not be deleted where a data
# item is not given, UNLESS the accompanying data name is also deleted.
# Lines should not exceed 80 characters in length.
#
# An example file may be retrieved from ftp://ftp.iucr.org/pub/example.cif.

#============================================================================== 
data_global
#==============================================================================

_audit_creation_method               'form.cif (version 2.0)'

# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

#==============================================================================

# SUBMISSION DETAILS

_publ_contact_author_name            ?   # Name of author for correspondence
_publ_contact_author_address             # Address of author for correspondence
; ?
;
_publ_contact_author_email           ?
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?

_publ_contact_letter
; ?
;
   
_publ_requested_journal              ?
_publ_requested_category             ?   # Acta C: one of CI/CM/CO/FI/FM/FO

#==============================================================================

# TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;         
 
# The loop structure below should contain the names and addresses of all 
# authors, in the required order of publication. Repeat as necessary.

loop_
	_publ_author_name
        _publ_author_footnote
	_publ_author_address
 ?                                   #<--'Last name, first name' 
; ?
;
; ?
;

#==============================================================================

# TEXT

_publ_section_synopsis
; ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_acknowledgements
; ?
;
_publ_section_references
; ?
;
_publ_section_figure_captions
; ?
;
_publ_section_exptl_prep
; ?
;
_publ_section_exptl_refinement
; ?
;

#==============================================================================

# If more than one structure is reported, the remaining sections should be 
# completed per structure. For each data set, replace the '?' in the
# data_? line below by a unique identifier.

data_?

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                ?
_chemical_formula_moiety             ?
_chemical_formula_sum                ?
_chemical_formula_structural         ?
_chemical_formula_analytical         ?
_chemical_formula_iupac              ?
_chemical_formula_weight             ?
_chemical_melting_point              ?

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting               ?
_symmetry_space_group_name_H-M       ?
_symmetry_space_group_name_Hall      ?

loop_
        _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
       ?

_cell_length_a                       ?
_cell_length_b                       ?
_cell_length_c                       ?
_cell_angle_alpha                    ?
_cell_angle_beta                     ?
_cell_angle_gamma                    ?
_cell_volume                         ?
_cell_formula_units_Z                ?
_cell_measurement_reflns_used        ?
_cell_measurement_theta_min          ?
_cell_measurement_theta_max          ?
_cell_measurement_temperature        ?

_exptl_crystal_description           ?
_exptl_crystal_colour                ?
_exptl_crystal_size_max              ?
_exptl_crystal_size_mid              ?
_exptl_crystal_size_min              ?
_exptl_crystal_size_rad              ?
_exptl_crystal_density_diffrn        ?
_exptl_crystal_density_meas          ?
_exptl_crystal_density_method        ?
_exptl_crystal_F_000                 ?
_exptl_absorpt_coefficient_mu        ?
_exptl_absorpt_correction_type       ?
_exptl_absorpt_process_details       ?
_exptl_absorpt_correction_T_min      ?
_exptl_absorpt_correction_T_max      ?

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details
; ?
;

_diffrn_ambient_temperature          ?
_diffrn_radiation_type               ?
_diffrn_radiation_wavelength         ?
_diffrn_radiation_source             ?
   
_diffrn_radiation_monochromator      ?
_diffrn_measurement_device_type      ?
_diffrn_measurement_method           ?
_diffrn_detector_area_resol_mean     ?

_diffrn_reflns_number                ?
_diffrn_reflns_av_R_equivalents      ?
_diffrn_reflns_av_sigmaI/netI        ?
_diffrn_reflns_theta_min             ?
_diffrn_reflns_theta_max             ?
_diffrn_reflns_theta_full            ?
_diffrn_measured_fraction_theta_max  ?
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_limit_h_min           ?
_diffrn_reflns_limit_h_max           ?
_diffrn_reflns_limit_k_min           ?
_diffrn_reflns_limit_k_max           ?
_diffrn_reflns_limit_l_min           ?
_diffrn_reflns_limit_l_max           ?
_diffrn_reflns_reduction_process     ?

_diffrn_standards_number             ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time      ?
_diffrn_standards_decay_%            ?
loop_
        _diffrn_standard_refln_index_h
        _diffrn_standard_refln_index_k
        _diffrn_standard_refln_index_l
       ?   ?   ?

#==============================================================================

# REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                 ?
_reflns_number_gt                    ?
_reflns_threshold_expression         ?

_refine_ls_structure_factor_coef     ?
_refine_ls_matrix_type               ?
_refine_ls_R_factor_all              ?
_refine_ls_R_factor_gt               ?
_refine_ls_wR_factor_all             ?
_refine_ls_wR_factor_ref             ?
_refine_ls_goodness_of_fit_all       ?
_refine_ls_goodness_of_fit_ref       ?
_refine_ls_restrained_S_all          ?
_refine_ls_restrained_S_obs          ?
_refine_ls_number_reflns             ?
_refine_ls_number_parameters         ?
_refine_ls_number_restraints         ?
_refine_ls_number_constraints        ?
_refine_ls_hydrogen_treatment        ?
_refine_ls_weighting_scheme          ?
_refine_ls_weighting_details         ?
_refine_ls_shift/su_max              ?
_refine_ls_shift/su_mean             ?
_refine_diff_density_max             ?
_refine_diff_density_min             ?
_refine_ls_extinction_method         ?
_refine_ls_extinction_coef           ?
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack       ?
_refine_ls_abs_structure_Rogers      ?

loop_
     _atom_type_symbol
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source
    ?   ?   ?   ?   ?

_computing_data_collection           ?
_computing_cell_refinement           ?
_computing_data_reduction            ?
_computing_structure_solution        ?
_computing_structure_refinement      ?
_computing_molecular_graphics        ?
_computing_publication_material      ?

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
        _atom_site_label 
        _atom_site_fract_x 
        _atom_site_fract_y
        _atom_site_fract_z
        _atom_site_U_iso_or_equiv                                          
        _atom_site_adp_type
        _atom_site_calc_flag        
        _atom_site_calc_attached_atom 
        _atom_site_refinement_flags        
        _atom_site_occupancy
        _atom_site_disorder_assembly
        _atom_site_disorder_group
        _atom_site_type_symbol       
       ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?
                                    
loop_
        _atom_site_aniso_label 
        _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                                          
        _atom_site_aniso_type_symbol
       ?   ?   ?   ?   ?   ?   ?   ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details                ?  
            
loop_
        _geom_bond_atom_site_label_1  
        _geom_bond_atom_site_label_2 
        _geom_bond_site_symmetry_1  
        _geom_bond_site_symmetry_2 
        _geom_bond_distance       
        _geom_bond_publ_flag       
       ?   ?   ?   ?   ?   ?
                                   
loop_
        _geom_contact_atom_site_label_1 
        _geom_contact_atom_site_label_2
        _geom_contact_distance      
        _geom_contact_site_symmetry_1 
        _geom_contact_site_symmetry_2
        _geom_contact_publ_flag 
       ?   ?   ?   ?   ?   ?
                                    
loop_
        _geom_angle_atom_site_label_1    
        _geom_angle_atom_site_label_2   
        _geom_angle_atom_site_label_3  
        _geom_angle_site_symmetry_1   
        _geom_angle_site_symmetry_2  
        _geom_angle_site_symmetry_3 
        _geom_angle                        
        _geom_angle_publ_flag       
       ?   ?   ?   ?   ?   ?   ?   ?
                                    
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_site_symmetry_1   
        _geom_torsion_site_symmetry_2  
        _geom_torsion_site_symmetry_3 
        _geom_torsion_site_symmetry_4
        _geom_torsion               
        _geom_torsion_publ_flag  
       ?   ?   ?   ?   ?   ?   ?   ?   ?   ?

loop_
        _geom_hbond_atom_site_label_D
        _geom_hbond_atom_site_label_H
        _geom_hbond_atom_site_label_A
        _geom_hbond_site_symmetry_D
        _geom_hbond_site_symmetry_H
        _geom_hbond_site_symmetry_A
        _geom_hbond_distance_DH
        _geom_hbond_distance_HA
        _geom_hbond_distance_DA
        _geom_hbond_angle_DHA
        _geom_hbond_publ_flag
       ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?

#==============================================================================
# Additional structures (last six sections and associated data_? identifiers)
# may be added at this point.
#==============================================================================

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set.
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./                 
