# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_global

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            'Zeolite ITQ-54'
_chemical_formula_moiety         ?
_chemical_formula_structural     'O1.97 (OH)0.06 Si0.51 Ge0.49'
_chemical_formula_analytical     'O1.97 (OH)0.06 Si0.51 Ge0.49'
_chemical_formula_iupac          ?
_chemical_formula_sum            ?
_chemical_formula_weight         82.4
_chemical_melting_point          ?

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
Si 6.29150 2.43860 3.03530 32.33370 1.98910 0.67850 1.54100 81.69370 1.14070
0.24400 0.33000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
Ge 16.08160 2.85090 6.37470 0.25160 3.70680 11.44680 3.68300 54.76250 2.13130
-1.16300 0.88600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
O 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'I m m m'
_symmetry_space_group_name_Hall  '-I 2 2'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
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+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
x+1/2,y+1/2,-z+1/2

_cell_length_a                   27.1592(20)
_cell_length_b                   25.8461(19)
_cell_length_c                   16.3764(11)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_volume                     11495.6(14)
_cell_formula_units_Z            128
_cell_measurement_temperature    303

_exptl_crystal_description       powder
_exptl_crystal_colour            white

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

_diffrn_ambient_temperature      303
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            Cu
_diffrn_radiation_wavelength     1.5418


_diffrn_radiation_monochromator  none
_diffrn_measurement_device_type  'X-Pert diffractometer'
_diffrn_measurement_method       Bragg-Brentano
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            X-Celerator
_pd_meas_scan_method             cont
_pd_meas_special_details         
;  ?
;

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

_pd_meas_number_of_points        4235
_pd_meas_2theta_range_min        3.00800
_pd_meas_2theta_range_max        74.98600
_pd_meas_2theta_range_inc        0.017000

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

# 8. REFINEMENT DATA

_refine_special_details          
;
Refinement with restrained Rietveld method using 1/yo(i) as weighting
 scheme (yoi = measured intensity of the powder pattern at 2-theta point i)
;


_pd_proc_ls_special_details      
; ?
;

_pd_proc_ls_profile_function     Pseudo-Voigh
_pd_proc_ls_background_function  'Visually estimated'
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        2.8694
_pd_proc_ls_prof_wR_factor       3.8582
_pd_proc_ls_prof_wR_expected     1.4321

#  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       9.7455
_pd_proc_ls_prof_cwR_factor      9.4837
_pd_proc_ls_prof_cwR_expected    3.5203

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            7.2578
_pd_proc_ls_prof_echi2           7.2578

#  Items related to LS refinement

_refine_ls_R_I_factor            3.7909
_refine_ls_number_reflns         3989
_refine_ls_number_parameters     100
_refine_ls_number_restraints     54

# 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        3.0221
_pd_proc_2theta_range_max        75.0001
_pd_proc_2theta_range_inc        0.017000
_pd_proc_wavelength              1.540590

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

_computing_data_collection       'X-Pert software'
_computing_cell_refinement       FullProf
_computing_structure_refinement  'FullProf '

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

# 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_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
Si1 Si 0.44253(17) 0.2731(2) 0.0946(3) 0.0178(8) 0.322(12) Uiso
Ge1 Ge 0.44253(17) 0.2731(2) 0.0946(3) 0.0178(8) 0.678(12) Uiso
Si2 Si 0.2073(2) 0.1561(2) 0.2514(4) 0.0178(8) 0.435(18) Uiso
Ge2 Ge 0.2073(2) 0.1561(2) 0.2514(4) 0.0178(8) 0.565(18) Uiso
Si3 Si 0.2499(2) 0.2100(2) 0.0950(3) 0.0178(8) 0.327(15) Uiso
Ge3 Ge 0.2499(2) 0.2100(2) 0.0950(3) 0.0178(8) 0.673(15) Uiso
Si4 Si 0.05694(17) 0.1058(2) 0.4059(3) 0.0178(8) 0.535(14) Uiso
Ge4 Ge 0.05694(17) 0.1058(2) 0.4059(3) 0.0178(8) 0.465(14) Uiso
Si5 Si 0.1993(2) 0.3118(2) 0.1505(3) 0.0178(8) 0.389(16) Uiso
Ge5 Ge 0.1993(2) 0.3118(2) 0.1505(3) 0.0178(8) 0.612(16) Uiso
Si6 Si 0.1571(2) 0.06024(19) 0.3397(4) 0.0178(8) 0.764(14) Uiso
Ge6 Ge 0.1571(2) 0.06024(19) 0.3397(4) 0.0178(8) 0.236(14) Uiso
Si7 Si 0.3443(2) 0.2425(2) 0.1914(4) 0.0178(8) 0.492(17) Uiso
Ge7 Ge 0.3443(2) 0.2425(2) 0.1914(4) 0.0178(8) 0.508(17) Uiso
Si8 Si 0.2195(3) 0.0589(2) 0.50000 0.0178(8) 1.000 Uiso
Ge8 Ge 0.2195(3) 0.0589(2) 0.50000 0.0178(8) 0.000 Uiso
Si9 Si 0.1800(3) 0.3851(3) 0.00000 0.0178(8) 0.62(2) Uiso
Ge9 Ge 0.1800(3) 0.3851(3) 0.00000 0.0178(8) 0.38(2) Uiso
O1 O 0.4005(9) 0.2384(10) 0.149(3) 0.057(6) 1.00000 Uiso
O2 O 0.251(3) 0.1837(9) 0.00000 0.057(6) 1.00000 Uiso
O3 O 0.2415(10) 0.00000 0.50000 0.057(6) 1.00000 Uiso
O4 O 0.430(3) 0.2496(18) 0.00000 0.057(6) 1.00000 Uiso
O5 O 0.00000 0.086(2) 0.381(4) 0.057(6) 1.00000 Uiso
O6 O 0.1708(12) 0.3572(15) 0.0915(15) 0.057(6) 1.00000 Uiso
O7 O 0.1961(15) 0.0751(13) 0.4124(17) 0.057(6) 1.00000 Uiso
O8 O 0.0981(6) 0.0748(20) 0.347(2) 0.057(6) 1.00000 Uiso
O9 O 0.1810(18) 0.0978(10) 0.2687(12) 0.057(6) 1.00000 Uiso
O10 O 0.2183(18) 0.1649(13) 0.1504(7) 0.057(6) 1.00000 Uiso
O11 O 0.3072(9) 0.2031(9) 0.137(3) 0.057(6) 1.00000 Uiso
O12 O 0.2321(18) 0.2735(8) 0.0855(18) 0.057(6) 1.00000 Uiso
O13 O 0.072(2) 0.087(2) 0.50000 0.057(6) 1.00000 Uiso
O14 O 0.50000 0.2513(20) 0.117(4) 0.057(6) 1.00000 Uiso
O15 O 0.2600(4) 0.1047(7) 0.50000 0.057(6) 1.00000 Uiso
O16 O 0.4210(10) 0.3345(3) 0.111(3) 0.057(6) 1.00000 Uiso
O17 O 0.2602(11) 0.1489(7) 0.303(3) 0.057(6) 1.00000 Uiso
O18 O 0.155(3) 0.00000 0.3029(17) 0.057(6) 1.00000 Uiso
O19 O 0.1599(10) 0.294(2) 0.224(2) 0.057(6) 1.00000 Uiso
OH20 O 0.157(2) 0.4452(10) 0.00000 0.09(5) 1.00000 Uiso
O21 O 0.3291(16) 0.3055(6) 0.192(2) 0.057(6) 1.00000 Uiso

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


_database_code_depnum_ccdc_archive 'CCDC 1021735'
