##############################################################################
###      FullProf-generated CIF output file  (version: December 2016)      ###
###      Template of CIF submission form for structure report              ###
##############################################################################
 
# This file has been generated using FullProf.2k taking one example of 
# structure report provided by Acta Cryst. It is given as a 'template' with 
# filled structural items. Many other items are left unfilled and it is the  
# responsibility of the user to properly fill or suppress them. In principle 
# all question marks '?' should be replaced by the appropriate text or 
# numerical value depending on the kind of CIF item. 
# See the document: cif_core.dic (URL: http://www.iucr.org) for details. 
 
# Please notify any error or suggestion to: 
#           Juan Rodriguez-Carvajal (jrc@ill.eu)
# Improvements will be progressively added as needed.
 
#=============================================================================
 data_global
#=============================================================================
#=============================================================================
 
# 1. SUBMISSION DETAILS
 
_publ_contact_author_name            'Mark Paskevicius'  # Name of author for correspondence
_publ_contact_author_address            # Address of author for correspondence
; 'Department of Physics and Astronomy, Fuels and Energy Technology Institute, Curtin University, GPO Box U1987, Perth, WA 6845, Australia.'
;
_publ_contact_author_email           'm.paskevicius@curtin.edu.au'
  
_publ_requested_journal              'Journal of Physical Chemistry'
_publ_requested_category             'C'   # Acta C: one of CI/CM/CO/FI/FM/FO
 
 
# Definition of non standard CIF items (Reliability indices used in FULLPROF) 
 
loop_ 
_publ_manuscript_incl_extra_item
_publ_manuscript_incl_extra_info
_publ_manuscript_incl_extra_defn
#      Name                               Explanation                 Standard?
#     ------                              -----------                 ---------
 '_pd_proc_ls_prof_cR_factor'    'Prof. R-factor CORRECTED for background'   no
 '_pd_proc_ls_prof_cwR_factor'   'wProf.R-factor CORRECTED for background'   no
 '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background'   no
 '_pd_proc_ls_prof_chi2'         'Chi-square for all considered points'      no
 '_pd_proc_ls_prof_echi2'        'Chi-2 for points with Bragg contribution'  no
#=============================================================================
 
# 2. TITLE AND AUTHOR LIST
 
_publ_section_title
; 'Hydroxylated closo-dodecaborates M2B12(OH)12 (M = Li, Na, K and Cs); structural analysis, thermal properties and solid-state ionic conductivity'
;
# 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_address
	
'Joergensen, Mathias' 'Center for Materials Crystallography, Interdisciplinary Nanoscience Center (iNANO), Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus, Denmark.'                                  #<--'Last name, first name' 

'Jensen, Steffen R.H.' 'Center for Materials Crystallography, Interdisciplinary Nanoscience Center (iNANO), Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus, Denmark.'                                  #<--'Last name, first name' 

'Humphries, Terry D.' 'Department of Physics and Astronomy, Fuels and Energy Technology Institute, Curtin University, GPO Box U1987, Perth, WA 6845, Australia.'

'Rowles, Matthew R.' 'John de Laeter Centre, Curtin University, GPO Box U1987, Perth, WA 6845, Australia.'

'Sofianos, Maria V.' 'School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, Ireland.'

'Buckley, Craig E.' 'Department of Physics and Astronomy, Fuels and Energy Technology Institute, Curtin University, GPO Box U1987, Perth, WA 6845, Australia.'

'Jensen, Torben R.' 'Center for Materials Crystallography, Interdisciplinary Nanoscience Center (iNANO), Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus, Denmark.'

'Paskevicius, Mark' 'Department of Physics and Astronomy, Fuels and Energy Technology Institute, Curtin University, GPO Box U1987, Perth, WA 6845, Australia.'

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

data_beta-K2B12(OH)12 
 
#=============================================================================

# 3. CHEMICAL DATA
 
_chemical_name_systematic
; K2B12(OH)12
;
_chemical_formula_sum             'K2 B12 O12 H12'
_chemical_formula_weight          412.00
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
b      2.05450  23.21850   1.33260   1.02100   1.09790  60.34980
       0.70680   0.14030  -0.19320   0.00000   0.00100
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.00800   0.00600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k      8.21860  12.79490   7.43980   0.77480   1.05190 213.18700
       0.86590  41.68410   1.42280   0.17900   0.25000
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 4. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Orthorhombic
_symmetry_space_group_name_H-M       'P n n m'
_symmetry_space_group_name_Hall      '-P 2 2n'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'x+1/2,-y+1/2,-z+1/2'
'-x+1/2,y+1/2,-z+1/2'
'-x,-y,z'
'-x,-y,-z'
'-x+1/2,y+1/2,z+1/2'
'x+1/2,-y+1/2,z+1/2'
'x,y,-z'
 
_cell_length_a                       7.35587(9)
_cell_length_b                       10.64907(11)
_cell_length_c                       8.85782(8)
_cell_angle_alpha                    90.0000
_cell_angle_beta                     90.0000
_cell_angle_gamma                    90.0000
_cell_volume                         693.861(13)
_cell_formula_units_Z                2
_cell_measurement_temperature        798

 
#=============================================================================
 
# 5. EXPERIMENTAL DATA

_diffrn_ambient_temperature          798
_diffrn_measurement_device_type              'Synchrotron' # Put here: 'rotating-anode X-ray tube' or similar 
_diffrn_radiation_type     'Synchrotron' 
_diffrn_detector                     'Strip'
_diffrn_detector_type                'Mythen' # make or model of detector
_exptl_crystal_description 'Powder'
 
#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
_pd_meas_number_of_points         20077
_pd_meas_2theta_range_min         2.03250
_pd_meas_2theta_range_max         77.31750
_pd_meas_2theta_range_inc         0.003751
 
#=============================================================================
 
# 6. REFINEMENT DATA
 
_pd_proc_ls_prof_R_factor                3.2718
_pd_proc_ls_prof_wR_factor               4.4680
_pd_proc_ls_prof_wR_expected             2.6928
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor               24.1474
_pd_proc_ls_prof_cwR_factor              18.0261
_pd_proc_ls_prof_cwR_expected            10.8643
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 2.7530
_pd_proc_ls_prof_echi2                2.8925
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 5.9618
_refine_ls_number_reflns                  1546
_refine_ls_number_parameters                49
_refine_ls_number_restraints                 0
 
# 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                2.0340
_pd_proc_2theta_range_max               77.3190
_pd_proc_2theta_range_inc              0.003751
_pd_proc_wavelength                    0.826308
 
 
# The following items are used to identify the programs used.
 
_computing_structure_solution        FOX
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        DIAMOND
 
#=============================================================================
 
# 7. 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_occupancy
    _atom_site_adp_type
    _atom_site_type_symbol
 B1  1.04395  0.34424  0.50000  0.05699  1.00000 Uiso B     
 B2  1.18299  0.45220  0.40031  0.05699  1.00000 Uiso B     
 B3  1.04398  0.57702  0.33845  0.05699  1.00000 Uiso B     
 B4  0.81256  0.40565  0.50000  0.05699  1.00000 Uiso B     
 O1 -0.08268(5)  0.36015(3)  0.19374(4)  0.0835(15)  1.00000 Uiso O-2   
 O2 -0.34247(4)  0.58547(4)  0.31188(4)  0.0835(15)  1.00000 Uiso O-2   
 O3 -0.34798(7)  0.31926(5)  0.50000  0.0835(15)  1.00000 Uiso O-2   
 O4  0.08262(7)  0.20964(6)  0.50000  0.0835(15)  1.00000 Uiso O-2   
 K1  0.7574(3)  0.5617(3)  0.00000  0.0876(19)  1.00000 Uiso K     
 
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================
 
# start Validation Reply Form
_vrf_GEOM001_I
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: This can be found using crystal viewing software
;
_vrf_GEOM002_I
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: This can be found using crystal viewing software
;
_vrf_GEOM003_I
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: This can be found using crystal viewing software
;
_vrf_GEOM006_I
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: This can be found using crystal viewing software
;
_vrf_GEOM007_I
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: This can be found using crystal viewing software
;
_vrf_POWD002_I
;
PROBLEM: _refine_ls_goodness_of_fit_all is missing (this is chi, i.e.
RESPONSE: Agreement values can be found in the "refinement data" section
;
_vrf_PLAT043_I
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      12.08 Check 
RESPONSE: This is due to H being omitted from the model
;
# end Validation Reply Form

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