##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in the      #
# Journal of Applied Crystallography. It conforms to the requirements of     #
# Notes for Authors for the Journal of Applied Crystallography, and has been #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################

  
data_global

_audit_update_record
;
2012-06-05 # Formatted by publCIF
;
#==============================================================================

loop_
  _audit_conform_dict_name
  _audit_conform_dict_version
  _audit_conform_dict_location
     cif_core.dic .  ftp://ftp.iucr.org/pub/cif_core.dic
     cif_pd.dic . ftp://ftp.iucr.org/pub/cif_pd.dic
     
# 1. SUBMISSION DETAILS

_publ_contact_author_name  Helen_Maynard-Casely   

_publ_contact_author_address      
; Australian Synchrotron, 800 Blackburn Road, Clayton, 3168, VIC, Australia
;
_publ_contact_author_email           helen.maynard-casely@synchrotron.org.au
_publ_contact_author_fax   +61(3)85404266
_publ_contact_author_phone +61(3)85404200

_publ_contact_letter
?
   
_publ_requested_journal              Journal_of_Applied_Crystallography
_publ_requested_coeditor_name        W.David 
_publ_requested_category             ?   # Acta Cryst. C: one of FI/FM/FO/AD
                                         # Acta Cryst. E: one of EI/EM/EO/AD
#==============================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

_journal_date_recd_electronic        2012-06-05
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               2012-09-03
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               DB5104
_journal_coeditor_notes
?
_journal_techeditor_code             ?
_iucr_compatibility_tag             ACTA95
_journal_techeditor_notes
?
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        2012
_journal_volume                      45
_journal_issue                       6
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              FA
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
Structure and thermal expansion of Sulfuric Acid Octahydrate
;
_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
 Maynard-Casely, Helen                       #<--'Last name, firstname' 
; Australian Synchrotron, 800 Blackburn Road, Clayton, 3168, VIC, Australia
;
 Brand, Helen                                     #<--'Last name, first name' 
; Australian Synchrotron, 800 Blackburn Road, Clayton, 3168, VIC, Australia
;
 Wallwork, Kia                                   #<--'Last name, first name' 
; Australian Synchrotron, 800 Blackburn Road, Clayton, 3168, VIC, Australia
;
#==============================================================================

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

# If more than one structure is reported, sections 5-10 should be completed 
# per structure. For each data set, replace the '?' in the data_? line below
# by a unique identifier.

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

data_I


_atom_sites_solution_hydrogens   ?
#Added by publCIF



loop_
  _audit_conform_dict_name
  _audit_conform_dict_version
  _audit_conform_dict_location
     cif_core.dic .  ftp://ftp.iucr.org/pub/cif_core.dic
     cif_pd.dic .  ftp://ftp.iucr.org/pub/cif_pd.dic
     
# 5. CHEMICAL DATA

_chemical_name_systematic                  
?
_chemical_name_common             Sulfuric_acid_octahydrate     
_chemical_formula_structural      H2SO4.8H2O        
_chemical_formula_sum             'H18 O12 S'         
_chemical_formula_weight          242.07        
_chemical_melting_point           210
_cell_formula_units_Z             4 



_cell_length_a  7.44247(11)
_cell_length_b  7.4450(1)
_cell_length_c  26.1168(3)
_cell_angle_alpha 90
_cell_angle_beta  125.0428(7)
_cell_angle_gamma 90
_cell_volume 1184.78(3)         
_cell_measurement_temperature     80         
_symmetry_space_group_name_H-M   I2
loop_
_symmetry_equiv_pos_as_xyz
 '-x, y, -z'
 '-x+1/2, y+1/2, -z+1/2'
 'x, y, z'
 'x+1/2, y+1/2, z+1/2'
 
_cell_special_details
?

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.

_pd_spec_size_axial               ?       # perpendicular to 
                                          # equatorial plane

_pd_spec_size_equat               ?       # parallel to 
                                          # scattering vector 
                                          # in transmission

_pd_spec_size_thick               ?       # parallel to 
                                          # scattering vector 
                                          # in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                         # This field should be
                                          # used to give details of the 
                                          # container.
; borosilicate capiliary
;
_pd_spec_mount_mode               transmission       # options are 'reflection' 
                                          # or 'transmission'
    
_pd_spec_shape                    cylinder       # options are 'cylinder' 
                                          # 'flat_sheet' or 'irregular'

_pd_char_particle_morphology      ?
_pd_char_colour                   clear       # use ICDD colour descriptions


# The following three fields describe the preparation of the specimen.   
# The cooling rate is in K/min.  The pressure at which the sample was  
# prepared is in kPa.  The temperature of preparation is in K.
               
_pd_prep_cool_rate                ?        
_pd_prep_pressure                 ?        
_pd_prep_temperature              ?        

# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu     ?
_exptl_absorpt_correction_type    ?       # include if applicable
_exptl_absorpt_process_details    ?       # include if applicable
_exptl_absorpt_correction_T_min   ?       # include if applicable
_exptl_absorpt_correction_T_max   ?       # include if applicable

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

# 7. EXPERIMENTAL DATA

_exptl_special_details
?

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; Australian Synchrotron
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; NIST standard Lab6_660b
;

_diffrn_ambient_temperature       ?      
_diffrn_source                    ?       
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_radiation_type            synchrotron       
_diffrn_measurement_device_type   ?       
_diffrn_detector                  ?       
_diffrn_detector_type             MYTHEN_II       # make or model of detector

_pd_meas_scan_method              cont       # options are 'step', 'cont',
                                          # 'tof', 'fixed' or
                                          # 'disp' (= dispersive)
_pd_meas_special_details
?

# The following six items are used for angular dispersive measurements only.

_diffrn_radiation_wavelength      0.989536        
_diffrn_radiation_monochromator   Si(111)        

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points         20380
_pd_meas_2theta_range_min         2.188        
_pd_meas_2theta_range_max         82.168        
_pd_meas_2theta_range_inc         0.002        

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec           ?        
_pd_instr_dist_spec/detc          ?        
_pd_meas_2theta_fixed             ?        


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

# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details
?

# The next three items are given as text.

_pd_proc_ls_profile_function      TCHZ        
_pd_proc_ls_background_function   ?
_pd_proc_ls_pref_orient_corr               
?

_pd_proc_ls_prof_R_factor         ?        
_pd_proc_ls_prof_wR_factor        9.811        
_pd_proc_ls_prof_wR_expected      1.085        
_refine_ls_R_I_factor             7.462
_refine_ls_R_Fsqd_factor          ?
_refine_ls_R_factor_all           ?

_refine_special_details
?

_refine_ls_matrix_type            ?        
_refine_ls_weighting_scheme   ?  # options are 'sigma' (based on measured su's)
                                 # or 'calc' (calculated weights)
_refine_ls_weighting_details      ?
_refine_ls_hydrogen_treatment     ?        
_refine_ls_extinction_method      ?        
_refine_ls_extinction_coef        ?         
_refine_ls_number_parameters      40        
_refine_ls_number_restraints      ?        
_refine_ls_number_constraints     7        

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all    9.113        
      
_refine_ls_restrained_S_all       ?        
_refine_ls_shift/su_max           ?        
_refine_ls_shift/su_mean          ?

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min         2.188        
_pd_proc_2theta_range_max         82.168        
_pd_proc_2theta_range_inc         0.002        
_pd_proc_wavelength               0.989536        

# Each refinement must be accompanied by a listing of the powder data
# in CIF format. Each listing should be sent as a separate file consisting 
# of one data block containing a single powder profile. The value of 
# _pd_block_diffractogram_id is used to associate each refinement with 
# its corresponding powder profile, since it must match the value
# of _pd_block_id in the file containing the powder data. A template 
# for supplying powder data in CIF format is available by ftp at
# ftp://ftp.iucr.org/pub/rietdataform.cif and an example is given 
# at ftp://ftp.iucr.org/pub/rietdataxmpl.cif.

_pd_block_diffractogram_id        80K_25vol_h2so4_solution  


# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions    ?        
_pd_proc_info_data_reduction      ?

# The following items are used to identify the programs used.

_computing_data_collection        ?        
_computing_cell_refinement        Topas4.1
_computing_data_reduction         ?                   
_computing_structure_solution     FOX1.19        
_computing_structure_refinement   Topas4.1       
_computing_molecular_graphics     ?
_computing_publication_material   ?


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


# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label                    
_atom_site_fract_x                  
_atom_site_fract_y                  
_atom_site_fract_z                  
_atom_site_occupancy                
_atom_site_U_iso_or_equiv           
S1   0.99437        0.16332         0.87662         1  1.0018 
O11  0.76869        0.07669         0.83251         1  1.0018 
O12  1.17008        0.01700         0.90767         1  1.0018 
O13  1.06049        0.26060         0.83822         1  1.0018 
O14  0.97483        0.32196       0.91037         1  1.0018 
O1   0.1119(4)      0.613(11)       0.8538(2)       1  1.0018 
O2   0.1840(4)      0.726(11)       0.1421(2)       1  1.0018 
O3   0.2108(11)     0.850(14)       0.0085(3)       1  1.0018 
O4   0.3424(9)      0.479(13)       0.0092(3)       1  1.0018 
O5   0.0907(9)      0.814(13)       0.3974(3)       1  1.0018  
O6   0.9831(11)     0.505(13)       0.3961(3)       1  1.0018 
O7   0.074(1)       0.108(13)       0.7447(3)       1  1.0018 
O8   0.38074(94)    0.239(13)       0.7433(3)       1  1.0018 
 

# Note: if the displacement parameters were refined anisotropically 
# the U matrices should be given as for single-crystal studies.

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
       ?   ?   ?   ?   ?   ?   ?   ?


#==============================================================================
# Additional structures (sections 5-10 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
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./


