#########################################################################
#									#
#            	THIS IS AN EXAMPLE OF A CIF REPORTING A SINGLE 		#
#	 	STRUCTURE AND INCLUDING USER-DEFINABLE TEXT		#
#		SECTIONS						#
#									#
#########################################################################

data_global

loop_
_publ_body_element
_publ_body_title
_publ_body_contents

 section . 
;
?
;
 section 
;
Introduction
; 
;\
INTRODUCTION TEXT HERE
;
 section Experimental 
;
?
;
 subsection 'Synthesis and crystallization'
;
TEXT HERE
;

 subsection Refinement
;
TEXT HERE
;

 section 'Results and discussion'
;
TEXT HERE
;

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

_audit_creation_date        'June 17, 2013'
_audit_creation_method      'from SHELXL-97'
_audit_update_record
;
;

#===================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author_name       'NAME'
_publ_contact_author_address
;
ADDRESS
;

_publ_contact_author_phone      ?
_publ_contact_author_fax        ?
_publ_contact_author_email      ?

_publ_requested_journal         'Acta Crystallographica C'
_publ_requested_category        FA
_publ_requested_coeditor_name   ?

_publ_contact_letter
;
;

#=====================================================================
# 2. PROCESSING SUMMARY  (IUCr Office Use Only)

_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_paper_doi                ?
_journal_paper_category           FA
_journal_coeditor_notes           ?
_journal_techeditor_code          ?
_iucr_compatibility_tag           ACTA95
_journal_techeditor_notes         ?
_journal_coden_ASTM               ACSCGG
_journal_name_full                'Acta Crystallographica, Section C'
_journal_year                     ?
_journal_volume                   ?
_journal_issue                    ?
_journal_page_first               ?
_journal_page_last                ?
_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?

#=====================================================================
# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
TITLE
;

loop_
_publ_author_name
_publ_author_address
_publ_author_email
_publ_author_footnote
'NAME'
;  
ADDRESS
;
? ?

#======================================================================
# 4. TEXT

_publ_section_synopsis
;
TEXT HERE
;

_publ_section_keywords
;
TEXT HERE
;

_publ_section_abstract
;
TEXT HERE
;

_publ_section_references
;
REFERENCES HERE
;

_publ_section_figure_captions  
;
FIGURE CAPTIONS HERE
;

_publ_section_table_legends
;
TABLE CAPTIONS HERE
;

_publ_section_acknowledgements
;
ACKNOWLEDGEMENTS HERE
;

#=====================================================================
# start Validation Reply Form
_vrf_PLAT924_I
;
PROBLEM: The Reported and Calculated Rho(min) Differ by 26.06 e\%A^-3^ 
RESPONSE: Both cif and fcf files were generated during the last 
refinement. This is a refined twinned crystal structure with 
jana2006 using an hklf 5 format. This is the source of the 
discrepancies between what is contained in the cif and fcf  files. 
;
_vrf_PLAT972_I
;
PROBLEM: Large Calcd. Non-Metal Negative Residual Density -21.31 e\%A^-3^ 
RESPONSE: Both cif and fcf files were generated during the last refinement. 
This is a refined twinned crystal structure with jana2006 using an hklf 5 
format. This is the source of the discrepancies between what is contained 
in the cif and fcf  files. 
;
_vrf_PLAT974_I
;
PROBLEM: Large Calcd. Negative Residual Density on Hg1 -30.79 e\%A^-3^ 
RESPONSE: Both cif and fcf files were generated during the last refinement. 
This is a refined twinned crystal structure with jana2006 using an hklf 5 
format. This is the source of the discrepancies between what is contained 
in the cif and fcf  files. 
;
_vrf_PUBL005_GLOBAL
;
PROBLEM: _publ_contact_author_email, _publ_contact_author_fax and
RESPONSE: Example CIF
;
# end Validation Reply Form
data_I

#=======================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic      'mercury(I) iodide'
_chemical_name_common          'mercurous iodide'
_chemical_formula_moiety                 'Hg2 I2'
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  'Hg2 I2'
_chemical_formula_sum                    'Hg2 I2'
_chemical_formula_weight                 654.98
_chemical_melting_point                  ?
_chemical_compound_source                'synthesis as described'
_chemical_absolute_configuration         .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                   tetragonal
_symmetry_space_group_name_H-M           'I 4/m m m'
_symmetry_space_group_name_Hall          '-I 4 2'
_symmetry_Int_Tables_number              139
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
 1   x,y,z
 2   -x,-y,z
 3   -y,x,z
 4   y,-x,z
 5   -x,y,-z
 6   x,-y,-z
 7   y,x,-z
 8   -y,-x,-z
 9   -x,-y,-z
 10  x,y,-z
 11  y,-x,-z
 12  -y,x,-z
 13  x,-y,z
 14  -x,y,z
 15  -y,-x,z
 16  y,x,z
 17  x+1/2,y+1/2,z+1/2
 18  -x+1/2,-y+1/2,z+1/2
 19  -y+1/2,x+1/2,z+1/2
 20  y+1/2,-x+1/2,z+1/2
 21  -x+1/2,y+1/2,-z+1/2
 22  x+1/2,-y+1/2,-z+1/2
 23  y+1/2,x+1/2,-z+1/2
 24  -y+1/2,-x+1/2,-z+1/2
 25  -x+1/2,-y+1/2,-z+1/2
 26  x+1/2,y+1/2,-z+1/2
 27  y+1/2,-x+1/2,-z+1/2
 28  -y+1/2,x+1/2,-z+1/2
 29  x+1/2,-y+1/2,z+1/2
 30  -x+1/2,y+1/2,z+1/2
 31  -y+1/2,-x+1/2,z+1/2
 32  y+1/2,x+1/2,z+1/2
_cell_length_a                           4.8974(9)
_cell_length_b                           4.8974(9)
_cell_length_c                           11.649(2)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             279.40(9)
_cell_formula_units_Z                    2
_cell_measurement_reflns_used            274
_cell_measurement_theta_min              4.51
_cell_measurement_theta_max              32.92
_cell_measurement_wavelength             0.71073
_cell_measurement_temperature            150(2)
_cell_special_details
?

_exptl_crystal_density_diffrn            7.7831
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            'not measured'
_exptl_crystal_F_000                     532
_exptl_absorpt_coefficient_mu            65.756
_exptl_crystal_description               prism
_exptl_crystal_size_max                  0.10
_exptl_crystal_size_mid                  0.06
_exptl_crystal_size_min                  0.04
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    black
_exptl_absorpt_correction_type           multi-scan
_exptl_absorpt_process_details           
'(TWINABS; Bruker, 2006)'
_exptl_absorpt_correction_T_min          0.024
_exptl_absorpt_correction_T_max          0.072

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

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              150(2)
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               ?
_diffrn_measurement_device_type          'Bruker APEXII CCD'
_diffrn_detector                         'CCD plate'
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               'ω and \fm scans'
_diffrn_measurement_specimen_support     ?
_diffrn_reflns_number                    448
_diffrn_reflns_theta_min                 3.5
_diffrn_reflns_theta_max                 39.63
_diffrn_reflns_theta_full                39.03
_diffrn_measured_fraction_theta_max      0.96
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.0557
_diffrn_reflns_av_sigmaI/netI            0.0457
_diffrn_reflns_limit_h_min               -5
_diffrn_reflns_limit_h_max               6
_diffrn_reflns_limit_k_min               0
_diffrn_reflns_limit_k_max               8
_diffrn_reflns_limit_l_min               0
_diffrn_reflns_limit_l_max               20
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 0
_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
  ? ? ?

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

# 8. REFINEMENT DATA

_refine_special_details
;
The refinement was carried out against all reflections. The conventional
R-factor is always based on F. The goodness of fit as well as
the weighted R-factor are based on F and F² for
refinement carried out on F and F², respectively. The
threshold expression is used only for calculating R-factors etc.
and it is not relevant to the choice of reflections for refinement. The
crystal studied was twinned by non-merohedry with a refined twin domain
fraction of 0.853(14): 0.147(14). The program used for refinement,
Jana2006, uses the weighting scheme based on the experimental
expectations, see _refine_ls_weighting_details, that does not force S
to be one. Therefore the values of S are usually larger than the ones
from the SHELX program.
;

_reflns_number_total                     253
_reflns_number_gt                        164
_reflns_threshold_expression             I>3σ(I)

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0392
_refine_ls_wR_factor_gt                  0.0405
_refine_ls_R_factor_all                  0.0791
_refine_ls_wR_factor_ref                 0.0437
_refine_ls_goodness_of_fit_ref           1.47
_refine_ls_goodness_of_fit_gt            1.85
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 253
_refine_ls_number_parameters             9
_refine_ls_number_restraints             0
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0003
_refine_ls_shift/su_mean                 0.0000
_refine_diff_density_max                 4.99
_refine_diff_density_min                 -4.73
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               27(7)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Hg -2.3894  9.2266
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 I  -0.4742  1.8119
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection              'APEX2 (Bruker, 2006)'
_computing_cell_refinement              'SAINT (Bruker, 2006)'
_computing_data_reduction               
'SAINT (Bruker, 2006) and CELL_NOW (Bruker, 2006)'
_computing_structure_solution           'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement 
'JANA2006 (Petříček et al.,  2006)'
_computing_molecular_graphics   
'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material       
'JANA2006 (Petříček et al.,  2006)'

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Hg1 Hg 0 0 0.11118(6) Uani 0.0263(2) 4 1 d . . .
  I1 I 0 0 0.34524(10) Uani 0.0207(3) 4 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _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
 Hg1 Hg 0.0356(4) 0.0356(4) 0.0078(3) 0 0 0
 I1 I 0.0271(6) 0.0271(6) 0.0079(5) 0 0 0

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

# 10. MOLECULAR GEOMETRY

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
  Hg1 Hg1 . 5_555 2.5903(13) ?
  Hg1 I1 . . 2.7266(17) y
  Hg1 I1 . 21_445 3.5000(9) y
  Hg1 I1 . 21_455 3.5000(9) ?
  Hg1 I1 . 21_545 3.5000(9) ?
  Hg1 I1 . 21_555 3.5000(9) ?

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
  Hg1 Hg1 I1 5_555 . . 180.0(5) ?
  Hg1 Hg1 I1 5_555 . 21_445 98.34(2) ?
  Hg1 Hg1 I1 5_555 . 21_455 98.34(2) ?
  Hg1 Hg1 I1 5_555 . 21_545 98.34(2) ?
  Hg1 Hg1 I1 5_555 . 21_555 98.34(2) ?
  I1 Hg1 I1 . . 21_445 81.66(2) ?
  I1 Hg1 I1 . . 21_455 81.66(2) ?
  I1 Hg1 I1 . . 21_545 81.66(2) ?
  I1 Hg1 I1 . . 21_555 81.66(2) ?
  I1 Hg1 I1 21_445 . 21_455 88.795(15) ?
  I1 Hg1 I1 21_445 . 21_545 88.795(15) ?
  I1 Hg1 I1 21_445 . 21_555 163.32(4) ?
  I1 Hg1 I1 21_455 . 21_545 163.32(4) ?
  I1 Hg1 I1 21_455 . 21_555 88.795(15) ?
  I1 Hg1 I1 21_545 . 21_555 88.795(15) ?
  Hg1 I1 Hg1 . . 21_445 98.34(2) ?
  Hg1 I1 Hg1 . . 21_455 98.34(2) ?
  Hg1 I1 Hg1 . . 21_545 98.34(2) ?
  Hg1 I1 Hg1 . . 21_555 98.34(2) ?
  Hg1 I1 I1 . . 5_556 180.0(5) ?
  Hg1 I1 Hg1 21_445 . 21_455 88.795(16) ?
  Hg1 I1 Hg1 21_445 . 21_545 88.795(16) ?
  Hg1 I1 Hg1 21_445 . 21_555 163.32(4) ?
  Hg1 I1 I1 21_445 . 5_556 81.66(2) ?
  Hg1 I1 Hg1 21_455 . 21_545 163.32(4) ?
  Hg1 I1 Hg1 21_455 . 21_555 88.795(16) ?
  Hg1 I1 I1 21_455 . 5_556 81.66(2) ?
  Hg1 I1 Hg1 21_545 . 21_555 88.795(16) ?
  #=======================================================================



