# Supplementary Material (ESI) for Chemical Science
# This journal is (c) The Royal Society of Chemistry 2010


data_New_Global_Publ_Block
_journal_name_full               'Chemical Science'
#TrackingRef '- TON.cif'
_journal_coden_Cambridge         1475

_publ_section_related_literature ?

# Added by publCIF - use a unique identifier for each data block

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

# SUBMISSION DETAILS

_publ_contact_author_name        
'Russell E. Morris' # Name of author for correspondence
_publ_contact_author_address     # Address of author for correspondence
;
EaStChem School of Chemistry
The Purdie Building
The University of St Andrews
St Andrews KY16 9ST
UK
;

_publ_contact_author_email       rem1@st-andrews.ac.uk
_publ_contact_author_fax         +44(1334)463808
_publ_contact_author_phone       +44(1334)463818

_publ_contact_letter             
;
Please consider this CIF for publication. I certify that this contibution is the
original work of those listed as authors; that it has not been published
before (in any language or medium) and is not being considered for publication
elsewhere; that all authors concur with and are aware of the submission; that
all workers involved in the study are listed as authors or given proper credit
in the acknowledgements; that I have obtained permission for and acknowledged
the source of any excerpts from other copyright works; and that to the best of
my knowledge the paper contains no statements which are libellous, unlawful or
in any way actionable. All coauthors have made significant scientific
contributions to the work reported, including the ideas and their execution,
and share responsibility and accountability for the results.
;
_publ_requested_category         FO

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

# TITLE AND AUTHOR LIST

_publ_section_title              
;
Task specific ionic liquids for the ionothermal synthesis of pure silica
zeolites
;
_publ_section_title_footnote     # remove if not required
.

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

# NB if using publCIF, the Author database tool might prove useful
# (see the Tools menu in publCIF)

loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
P.S.Wheatley
;
EaStChem School of Chemistry
The Purdie Building
The University of St Andrews
St Andrews KY16 9ST
UK
;
.
P.K.Allan
;
EaStChem School of Chemistry
The Purdie Building
The University of St Andrews
St Andrews KY16 9ST
UK
;
.
S.J.Teat
;
Advanced Light Source
Lawrence
Berkely National Laboratories
Berkely
California
USA
;
.
S.E.Ashbrook
;
EaStChem School of Chemistry
The Purdie Building
The University of St Andrews
St Andrews KY16 9ST
UK
;
.
R.E.Morris
;
EaStChem School of Chemistry
The Purdie Building
The University of St Andrews
St Andrews KY16 9ST
UK
;
.

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

# TEXT

_publ_section_synopsis           .
_publ_section_abstract           
;
(type here to add abstract)
;
_publ_section_comment            
;
The stucture of the title compound, (I), is shown below. Dimensions are
available in the archived CIF.

For related literature, see [type here to add references to related
literature].
;
_publ_section_acknowledgements   # remove if not required
;
(type here to add acknowledgements)
;
_publ_section_references         
;
(type here to add)
;
_publ_section_figure_captions    
;

;
_publ_section_exptl_prep         
;
(type here to add preparation details)
;
_publ_section_exptl_refinement   
;
(type here to add refinement details)
;
#==============================================================================
_publ_manuscript_text            
# Used for convenience to store draft or replaced versions
# of the abstract, comment etc.
# Its contents will not be output
;

;

# Attachment '- MFI_TON.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2009-10-16 at 13:59:03
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\wingx\files\cifdoc.dat
# CIF files read : als37a

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

data_[bmIm]-silicalite-1
_database_code_depnum_ccdc_archive 'CCDC 766491'
#TrackingRef '- MFI_TON.cif'

_cell_measurement_theta_max      26.5
#Added by publCIF

_cell_measurement_theta_min      2.7
#Added by publCIF

_refine_ls_number_constraints    ?
#Added by publCIF

_atom_sites_solution_hydrogens   geom
#Added by publCIF

_atom_sites_solution_secondary   difmap
#Added by publCIF

_atom_sites_solution_primary     direct
#Added by publCIF

_diffrn_standards_number         ?
#Added by publCIF

_diffrn_ambient_pressure         ?
#Added by publCIF

_diffrn_ambient_temperature      150(2)
#Added by publCIF

_cell_measurement_reflns_used    5948
#Added by publCIF

_symmetry_space_group_name_hall  '-P 2ac 2n'
#Added by publCIF

_audit_creation_date             2009-10-16T13:59:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_sum            'C10 H22.32 F2 N2 O97 Si48'
_chemical_formula_weight         3108.94

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'

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

_cell_length_a                   19.959(5)
_cell_length_b                   19.890(5)
_cell_length_c                   13.407(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5322(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.94
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3124
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_type   none

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_radiation_wavelength     0.77490
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         '11.3.1 ALS, LBNL, CA'
_diffrn_radiation_monochromator  'silicon (111)'
_diffrn_measurement_device_type  'BRUKER AXS APEXII'
_diffrn_reflns_number            44702
_diffrn_reflns_av_R_equivalents  0.1814
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         26.54
_diffrn_reflns_theta_full        26.54
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_reflns_number_total             5948
_reflns_number_gt                3433
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_data_collection       'ApexII (Bruker, 2006)'
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1232P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5948
_refine_ls_number_parameters     378
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.0735
_refine_ls_wR_factor_ref         0.2133
_refine_ls_wR_factor_gt          0.1857
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.782

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Si1 Si 0.07400(12) 0.05878(13) 0.15572(17) 0.0188(5) Uani 1 d . . .
Si2 Si -0.07414(12) 0.02845(13) 0.19233(18) 0.0192(5) Uani 1 d . . .
Si3 Si -0.06987(12) -0.12993(12) 0.19243(18) 0.0187(5) Uani 1 d . . .
Si4 Si -0.18601(12) -0.17198(12) 0.32492(16) 0.0170(5) Uani 1 d . . .
Si5 Si -0.21766(12) -0.06304(12) 0.47795(17) 0.0179(5) Uani 1 d . . .
Si6 Si -0.37630(12) -0.06397(12) 0.47750(17) 0.0181(5) Uani 1 d . . .
Si7 Si -0.42342(12) -0.17226(12) 0.32827(17) 0.0166(5) Uani 1 d . . .
Si8 Si -0.18994(12) -0.03143(12) 0.70110(17) 0.0186(5) Uani 1 d . . .
Si9 Si -0.19263(12) 0.12661(12) 0.69099(17) 0.0173(5) Uani 1 d . . .
Si10 Si -0.23354(14) 0.17501(13) 0.4793(2) 0.0278(6) Uani 1 d . . .
Si11 Si -0.18504(12) 0.05949(13) 0.33949(18) 0.0210(5) Uani 1 d . . .
Si12 Si -0.38497(12) 0.17326(12) 0.47783(18) 0.0203(5) Uani 1 d . . .
O1 O 0.0915(4) -0.0014(4) 0.0809(4) 0.0329(17) Uani 1 d . . .
O2 O 0.0038(3) 0.0439(3) 0.2066(5) 0.0280(15) Uani 1 d . . .
O3 O -0.0999(3) 0.0634(3) 0.0915(5) 0.0293(16) Uani 1 d . . .
O4 O -0.1129(3) 0.0600(4) 0.2848(4) 0.0284(15) Uani 1 d . . .
O5 O -0.0869(3) -0.0508(3) 0.1850(5) 0.0322(16) Uani 1 d . . .
O6 O 0.0086(3) -0.1409(3) 0.2146(4) 0.0207(14) Uani 1 d . . .
O7 O -0.1117(3) -0.1626(3) 0.2823(4) 0.0247(14) Uani 1 d . . .
O8 O -0.2004(4) -0.25 0.3448(6) 0.025(2) Uani 1 d S . .
O9 O -0.1923(3) -0.1330(3) 0.4298(4) 0.0225(14) Uani 1 d . . .
O10 O -0.1871(3) -0.0008(3) 0.4199(4) 0.0279(15) Uani 1 d . . .
O11 O -0.1928(3) -0.0622(3) 0.5917(4) 0.0287(14) Uani 1 d . . .
O12 O -0.2969(3) -0.0587(4) 0.4714(5) 0.0392(17) Uani 1 d . . .
O13 O -0.4012(3) -0.1333(3) 0.4267(5) 0.0276(16) Uani 1 d . . .
O14 O -0.3679(3) -0.1669(3) 0.2443(4) 0.0244(14) Uani 1 d . . .
O15 O -0.4345(4) -0.25 0.3575(6) 0.0202(19) Uani 1 d S . .
O16 O -0.1294(3) -0.0676(3) 0.7605(5) 0.0301(16) Uani 1 d . . .
O17 O -0.2590(3) -0.0456(4) 0.7557(4) 0.0313(16) Uani 1 d . . .
O18 O -0.1751(3) 0.0475(3) 0.6998(5) 0.0371(17) Uani 1 d . . .
O19 O -0.2613(3) 0.1395(3) 0.7477(5) 0.0247(15) Uani 1 d . . .
O20 O -0.1951(3) 0.1469(4) 0.5770(4) 0.0294(16) Uani 1 d . . .
O21 O -0.3099(3) 0.1477(3) 0.4645(5) 0.0291(15) Uani 1 d . . .
O22 O -0.2141(4) 0.25 0.4400(6) 0.0178(18) Uani 1 d S . .
O23 O -0.1946(3) 0.1311(3) 0.3915(4) 0.0242(14) Uani 1 d . . .
O24 O -0.3949(4) 0.25 0.4414(6) 0.021(2) Uani 1 d S . .
O25 O -0.4112(3) 0.1650(4) 0.5899(5) 0.0343(17) Uani 1 d . . .
O26 O -0.4318(3) 0.1278(3) 0.4058(5) 0.0264(15) Uani 1 d . . .
F1 F -0.2827(5) 0.2248(5) 0.5795(7) 0.029(2) Uani 0.5 d P . .
N1 N 0.4692(11) 0.25 0.2181(16) 0.047(7) Uiso 0.5 d SPD . .
C5 C 0.5322(12) 0.25 0.206(2) 0.055(9) Uiso 0.5 d SPD . .
H5 H 0.5639 0.2688 0.2486 0.066 Uiso 0.25 calc PR . .
C6 C 0.5459(14) 0.2134(19) 0.109(2) 0.045(12) Uiso 0.25 d PD . .
H6 H 0.5875 0.202 0.0828 0.054 Uiso 0.25 calc PR . .
C7 C 0.452(2) 0.2193(17) 0.1396(16) 0.041(11) Uiso 0.25 d PD . .
H7 H 0.4064 0.2092 0.1333 0.049 Uiso 0.25 calc PR . .
C8 C 0.4744(18) 0.1710(18) -0.027(2) 0.041(10) Uiso 0.25 d PD . .
H8A H 0.5156 0.1637 -0.0623 0.061 Uiso 0.13 calc PR . .
H8B H 0.4462 0.2006 -0.0648 0.061 Uiso 0.13 calc PR . .
H8C H 0.452 0.1288 -0.0174 0.061 Uiso 0.13 calc PR . .
H8D H 0.4269 0.165 -0.034 0.061 Uiso 0.13 calc PR . .
H8E H 0.4963 0.1282 -0.0315 0.061 Uiso 0.13 calc PR . .
H8F H 0.4905 0.2 -0.079 0.061 Uiso 0.13 calc PR . .
N2 N 0.4888(13) 0.2013(11) 0.0700(19) 0.030(7) Uiso 0.25 d PD . .
C1 C 0.2448(18) 0.25 0.368(3) 0.063(11) Uiso 0.5 d SPD . .
H1A H 0.2237 0.25 0.4319 0.095 Uiso 0.25 calc SPR . .
H1B H 0.2315 0.2106 0.3313 0.095 Uiso 0.13 calc PR . .
H1C H 0.2315 0.2894 0.3313 0.095 Uiso 0.13 calc PR . .
H1D H 0.2341 0.25 0.2978 0.095 Uiso 0.25 calc SPR . .
H1E H 0.2263 0.2894 0.3984 0.095 Uiso 0.13 calc PR . .
H1F H 0.2263 0.2106 0.3984 0.095 Uiso 0.13 calc PR . .
C2 C 0.3150(18) 0.25 0.380(3) 0.13(2) Uiso 0.5 d SPD . .
H2A H 0.3246 0.2889 0.421 0.152 Uiso 0.25 calc PR . .
H2B H 0.3246 0.2111 0.421 0.152 Uiso 0.25 calc PR . .
C3 C 0.3651(14) 0.25 0.306(4) 0.13(2) Uiso 0.5 d SPD . .
H3A H 0.3546 0.2112 0.2653 0.159 Uiso 0.25 calc PR . .
H3B H 0.3546 0.2888 0.2653 0.159 Uiso 0.25 calc PR . .
C4 C 0.4348(8) 0.25 0.3114(13) 0.046(8) Uiso 0.5 d SPD . .
H4A H 0.4488 0.2107 0.3488 0.056 Uiso 0.25 calc PR . .
H4B H 0.4488 0.2893 0.3488 0.056 Uiso 0.25 calc PR . .
C1S C 0.5114(8) -0.019 0.0142(13) 0.023(8) Uiso 0.25 d PRD . .
H1S1 H 0.5496 -0.0393 0.0457 0.034 Uiso 0.13 calc PR . .
H1S2 H 0.5074 -0.0355 -0.0529 0.034 Uiso 0.13 calc PR . .
H1S3 H 0.4716 -0.0301 0.0509 0.034 Uiso 0.13 calc PR . .
H1S4 H 0.4695 -0.0306 -0.0165 0.034 Uiso 0.13 calc PR . .
H1S5 H 0.5117 -0.0345 0.082 0.034 Uiso 0.13 calc PR . .
H1S6 H 0.5474 -0.0398 -0.0218 0.034 Uiso 0.13 calc PR . .
C2S C 0.5191(8) 0.0465 0.0126(13) 0.025(8) Uiso 0.25 d PRD . .
H2S1 H 0.56 0.0571 -0.0232 0.03 Uiso 0.25 calc PR . .
H2S2 H 0.5242 0.0625 0.0805 0.03 Uiso 0.25 calc PR . .
O1S O 0.4648(8) 0.0816 -0.0329(13) 0.085(13) Uiso 0.25 d PRD . .
H1S7 H 0.4284 0.0578 -0.0581 0.102 Uiso 0.25 calc PR . .
H1S8 H 0.4658 0.1282 -0.0375 0.102 Uiso 0.25 calc PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Si1 0.0192(12) 0.0217(13) 0.0155(11) -0.0021(10) -0.0023(9) 0.0030(11)
Si2 0.0192(12) 0.0247(13) 0.0136(12) 0.0007(10) -0.0002(10) 0.0029(10)
Si3 0.0190(13) 0.0214(13) 0.0156(12) 0.0016(10) 0.0019(10) 0.0012(10)
Si4 0.0189(11) 0.0177(12) 0.0143(11) -0.0004(9) 0.0014(9) 0.0008(10)
Si5 0.0236(12) 0.0195(12) 0.0107(10) 0.0003(10) -0.0003(9) -0.0009(10)
Si6 0.0239(12) 0.0185(12) 0.0119(11) -0.0025(10) -0.0015(10) -0.0008(10)
Si7 0.0189(12) 0.0176(13) 0.0132(11) -0.0016(10) -0.0002(9) 0.0013(9)
Si8 0.0192(12) 0.0228(12) 0.0137(11) 0.0020(9) -0.0002(10) 0.0005(10)
Si9 0.0180(12) 0.0196(11) 0.0144(11) -0.0015(9) -0.0020(10) 0.0006(10)
Si10 0.0368(15) 0.0169(13) 0.0298(14) 0.0056(12) -0.0186(12) -0.0036(11)
Si11 0.0211(12) 0.0249(13) 0.0169(11) 0.0017(10) -0.0001(9) -0.0045(11)
Si12 0.0223(13) 0.0209(13) 0.0178(12) 0.0020(11) 0.0017(10) 0.0019(10)
O1 0.047(5) 0.032(4) 0.019(4) -0.001(3) 0.007(3) 0.013(3)
O2 0.023(4) 0.042(4) 0.019(3) 0.009(3) 0.003(3) 0.003(3)
O3 0.046(4) 0.026(4) 0.016(3) 0.000(3) -0.007(3) 0.002(3)
O4 0.025(3) 0.038(4) 0.022(3) -0.004(3) 0.004(3) -0.001(3)
O5 0.028(3) 0.019(3) 0.049(4) 0.007(3) 0.002(3) 0.002(3)
O6 0.020(3) 0.026(4) 0.016(3) -0.005(3) 0.002(3) 0.000(3)
O7 0.023(3) 0.030(4) 0.020(3) 0.008(3) 0.005(3) 0.000(3)
O8 0.029(5) 0.010(4) 0.035(5) 0 0.008(4) 0
O9 0.037(4) 0.021(3) 0.010(3) -0.002(2) -0.007(3) 0.002(3)
O10 0.032(4) 0.026(3) 0.026(4) 0.010(3) -0.001(3) -0.001(3)
O11 0.041(4) 0.034(4) 0.011(3) -0.003(3) -0.003(3) 0.005(3)
O12 0.021(3) 0.051(4) 0.045(4) -0.005(4) -0.002(3) -0.001(3)
O13 0.043(4) 0.021(3) 0.019(3) -0.006(3) -0.008(3) 0.000(3)
O14 0.026(3) 0.029(4) 0.019(3) 0.003(3) 0.008(3) -0.008(3)
O15 0.029(5) 0.016(4) 0.016(4) 0 0.005(4) 0
O16 0.028(4) 0.034(4) 0.029(4) 0.000(3) -0.007(3) 0.000(3)
O17 0.027(4) 0.047(5) 0.020(3) 0.005(3) -0.003(3) -0.013(3)
O18 0.045(4) 0.018(4) 0.048(4) -0.003(3) 0.002(3) -0.001(3)
O19 0.020(3) 0.033(4) 0.021(3) -0.005(3) 0.005(3) 0.000(3)
O20 0.022(3) 0.052(4) 0.014(3) 0.005(3) 0.005(3) 0.002(3)
O21 0.022(3) 0.035(4) 0.030(3) 0.009(3) 0.003(3) 0.008(3)
O22 0.020(4) 0.021(4) 0.012(4) 0 -0.002(3) 0
O23 0.031(4) 0.023(3) 0.019(3) 0.003(2) 0.000(3) 0.002(3)
O24 0.020(5) 0.025(5) 0.018(5) 0 -0.001(4) 0
O25 0.037(4) 0.051(5) 0.015(3) 0.013(3) 0.013(3) 0.006(3)
O26 0.027(4) 0.019(3) 0.034(4) -0.003(3) 0.000(3) 0.001(3)
F1 0.034(6) 0.028(6) 0.027(5) 0.002(4) -0.003(5) -0.001(4)

#------------------ MOLECULAR GEOMETRY --------------------------------------#

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O16 1.586(7) 5_556 ?
Si1 O2 1.587(6) . ?
Si1 O1 1.601(7) . ?
Si1 O26 1.606(7) 6_656 ?
Si2 O4 1.591(6) . ?
Si2 O2 1.596(6) . ?
Si2 O5 1.600(7) . ?
Si2 O3 1.604(6) . ?
Si3 O25 1.587(7) 2_454 ?
Si3 O7 1.604(6) . ?
Si3 O6 1.610(6) . ?
Si3 O5 1.613(7) . ?
Si4 O7 1.600(6) . ?
Si4 O8 1.601(3) . ?
Si4 O19 1.610(6) 2_454 ?
Si4 O9 1.611(6) . ?
Si5 O10 1.585(6) . ?
Si5 O12 1.587(6) . ?
Si5 O11 1.603(6) . ?
Si5 O9 1.616(6) . ?
Si6 O12 1.590(6) . ?
Si6 O3 1.601(6) 2_455 ?
Si6 O1 1.604(7) 6_556 ?
Si6 O13 1.616(7) . ?
Si7 O14 1.583(6) . ?
Si7 O13 1.593(6) . ?
Si7 O6 1.600(6) 6_556 ?
Si7 O15 1.610(3) . ?
Si8 O17 1.586(6) . ?
Si8 O11 1.591(6) . ?
Si8 O18 1.598(7) . ?
Si8 O16 1.615(7) . ?
Si9 O20 1.581(6) . ?
Si9 O19 1.589(6) . ?
Si9 O18 1.616(7) . ?
Si9 O14 1.617(6) 2_455 ?
Si10 O20 1.618(6) . ?
Si10 O22 1.629(4) . ?
Si10 O21 1.631(7) . ?
Si10 O23 1.659(7) . ?
Si10 F1 1.936(10) . ?
Si11 O23 1.598(6) . ?
Si11 O17 1.608(6) 2_454 ?
Si11 O10 1.612(6) . ?
Si11 O4 1.616(6) . ?
Si12 O21 1.592(6) . ?
Si12 O25 1.600(6) . ?
Si12 O24 1.615(4) . ?
Si12 O26 1.620(7) . ?
O1 Si6 1.604(7) 6_656 ?
O3 Si6 1.601(6) 2_454 ?
O6 Si7 1.600(6) 6_656 ?
O8 Si4 1.601(3) 7 ?
O14 Si9 1.617(6) 2_454 ?
O15 Si7 1.610(3) 7 ?
O16 Si1 1.586(7) 5_556 ?
O17 Si11 1.608(6) 2_455 ?
O19 Si4 1.610(6) 2_455 ?
O22 Si10 1.629(4) 7_565 ?
O24 Si12 1.615(4) 7_565 ?
O25 Si3 1.587(7) 2_455 ?
O26 Si1 1.606(7) 6_556 ?
F1 F1 1.002(19) 7_565 ?
N1 C7 1.27(3) . ?
N1 C7 1.27(3) 7_565 ?
N1 C5 1.27(3) . ?
N1 C4 1.427(17) . ?
C5 C6 1.52(4) . ?
C6 N2 1.28(3) . ?
C7 N2 1.24(3) . ?
C8 N2 1.460(19) . ?
C1 C2 1.41(3) . ?
C2 C3 1.40(3) . ?
C3 C4 1.39(3) . ?
C1S C2S 1.3119 . ?
C2S O1S 1.4262 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O16 Si1 O2 109.4(4) 5_556 . ?
O16 Si1 O1 112.0(4) 5_556 . ?
O2 Si1 O1 108.8(4) . . ?
O16 Si1 O26 108.6(4) 5_556 6_656 ?
O2 Si1 O26 108.4(4) . 6_656 ?
O1 Si1 O26 109.5(4) . 6_656 ?
O4 Si2 O2 107.7(4) . . ?
O4 Si2 O5 111.0(4) . . ?
O2 Si2 O5 110.6(4) . . ?
O4 Si2 O3 109.3(4) . . ?
O2 Si2 O3 109.2(4) . . ?
O5 Si2 O3 108.9(4) . . ?
O25 Si3 O7 110.4(4) 2_454 . ?
O25 Si3 O6 109.4(3) 2_454 . ?
O7 Si3 O6 108.3(3) . . ?
O25 Si3 O5 109.0(4) 2_454 . ?
O7 Si3 O5 109.4(4) . . ?
O6 Si3 O5 110.4(3) . . ?
O7 Si4 O8 109.8(4) . . ?
O7 Si4 O19 109.2(3) . 2_454 ?
O8 Si4 O19 112.3(4) . 2_454 ?
O7 Si4 O9 109.1(4) . . ?
O8 Si4 O9 107.9(4) . . ?
O19 Si4 O9 108.5(3) 2_454 . ?
O10 Si5 O12 108.4(4) . . ?
O10 Si5 O11 109.9(4) . . ?
O12 Si5 O11 111.1(4) . . ?
O10 Si5 O9 110.9(3) . . ?
O12 Si5 O9 109.7(4) . . ?
O11 Si5 O9 107.0(3) . . ?
O12 Si6 O3 110.1(4) . 2_455 ?
O12 Si6 O1 108.9(4) . 6_556 ?
O3 Si6 O1 109.9(4) 2_455 6_556 ?
O12 Si6 O13 110.0(4) . . ?
O3 Si6 O13 108.5(4) 2_455 . ?
O1 Si6 O13 109.4(4) 6_556 . ?
O14 Si7 O13 111.2(4) . . ?
O14 Si7 O6 108.1(3) . 6_556 ?
O13 Si7 O6 110.1(4) . 6_556 ?
O14 Si7 O15 109.5(4) . . ?
O13 Si7 O15 107.7(4) . . ?
O6 Si7 O15 110.2(4) 6_556 . ?
O17 Si8 O11 109.0(4) . . ?
O17 Si8 O18 109.9(4) . . ?
O11 Si8 O18 112.0(4) . . ?
O17 Si8 O16 110.1(4) . . ?
O11 Si8 O16 108.1(4) . . ?
O18 Si8 O16 107.7(4) . . ?
O20 Si9 O19 113.2(4) . . ?
O20 Si9 O18 109.0(4) . . ?
O19 Si9 O18 108.0(4) . . ?
O20 Si9 O14 108.9(4) . 2_455 ?
O19 Si9 O14 110.7(3) . 2_455 ?
O18 Si9 O14 106.7(4) . 2_455 ?
O20 Si10 O22 117.8(4) . . ?
O20 Si10 O21 115.3(3) . . ?
O22 Si10 O21 119.2(4) . . ?
O20 Si10 O23 99.8(3) . . ?
O22 Si10 O23 98.1(4) . . ?
O21 Si10 O23 100.2(3) . . ?
O20 Si10 F1 81.7(4) . . ?
O22 Si10 F1 82.9(4) . . ?
O21 Si10 F1 77.4(4) . . ?
O23 Si10 F1 177.5(4) . . ?
O23 Si11 O17 112.1(4) . 2_454 ?
O23 Si11 O10 111.6(3) . . ?
O17 Si11 O10 108.8(4) 2_454 . ?
O23 Si11 O4 107.3(4) . . ?
O17 Si11 O4 107.7(3) 2_454 . ?
O10 Si11 O4 109.3(4) . . ?
O21 Si12 O25 112.4(4) . . ?
O21 Si12 O24 112.6(4) . . ?
O25 Si12 O24 109.9(4) . . ?
O21 Si12 O26 107.3(4) . . ?
O25 Si12 O26 108.3(4) . . ?
O24 Si12 O26 106.1(4) . . ?
Si1 O1 Si6 166.7(5) . 6_656 ?
Si1 O2 Si2 147.7(4) . . ?
Si6 O3 Si2 154.6(5) 2_454 . ?
Si2 O4 Si11 141.7(5) . . ?
Si2 O5 Si3 157.5(5) . . ?
Si7 O6 Si3 144.2(4) 6_656 . ?
Si4 O7 Si3 143.0(4) . . ?
Si4 O8 Si4 151.6(6) . 7 ?
Si4 O9 Si5 141.9(4) . . ?
Si5 O10 Si11 156.7(5) . . ?
Si8 O11 Si5 153.2(5) . . ?
Si5 O12 Si6 170.8(6) . . ?
Si7 O13 Si6 148.2(5) . . ?
Si7 O14 Si9 150.6(5) . 2_454 ?
Si7 O15 Si7 147.6(6) . 7 ?
Si1 O16 Si8 145.2(5) 5_556 . ?
Si8 O17 Si11 163.1(4) . 2_455 ?
Si8 O18 Si9 156.5(5) . . ?
Si9 O19 Si4 159.3(4) . 2_455 ?
Si9 O20 Si10 152.3(4) . . ?
Si12 O21 Si10 139.4(4) . . ?
Si10 O22 Si10 132.6(6) 7_565 . ?
Si11 O23 Si10 146.5(4) . . ?
Si12 O24 Si12 141.9(6) 7_565 . ?
Si3 O25 Si12 159.4(6) 2_455 . ?
Si1 O26 Si12 137.9(4) 6_556 . ?
F1 F1 Si10 120.8(3) 7_565 . ?
C7 N1 C7 58(4) . 7_565 ?
C7 N1 C5 100(3) . . ?
C7 N1 C5 100(3) 7_565 . ?
C7 N1 C4 127(2) . . ?
C7 N1 C4 127(2) 7_565 . ?
C5 N1 C4 126(2) . . ?
N1 C5 C6 106.7(15) . . ?
N2 C6 C5 106.3(15) . . ?
N2 C7 N1 127(4) . . ?
C7 N2 C6 100(3) . . ?
C7 N2 C8 132(3) . . ?
C6 N2 C8 128(2) . . ?
C3 C2 C1 129(5) . . ?
C4 C3 C2 133(6) . . ?
C3 C4 N1 116(3) . . ?
C1S C2S O1S 113.9 . . ?

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

# Formatted by publCIF

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2009-10-28 at 15:19:37
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\wingx\files\archive.dat
# CIF files read : als40_0m

data_als40_0m
_database_code_depnum_ccdc_archive 'CCDC 766492'
#TrackingRef '- TON.cif'

_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
#Added by publCIF

_computing_data_reduction        'SAINT (Bruker, 2006)'
#Added by publCIF

_computing_cell_refinement       'SAINT (Bruker, 2006)'
#Added by publCIF

_computing_data_collection       'ApexII (Bruker, 2006)'
#Added by publCIF

_diffrn_standards_decay_%        ?
#Added by publCIF

_diffrn_measurement_device_type  'BRUKER AXS APEXII'
#Added by publCIF

_diffrn_radiation_source         '11.3.1 ALS, LBNL, CA'
#Added by publCIF

_cell_measurement_theta_max      28.84
#Added by publCIF

_cell_measurement_theta_min      3.21
#Added by publCIF

_cell_measurement_reflns_used    1244
#Added by publCIF

_diffrn_radiation_type           synchrotron
#Added by publCIF

_symmetry_space_group_name_hall  'C 2c -2'
#Added by publCIF

_symmetry_space_group_name_H-M   'C m c 21'
#Added by publCIF

_symmetry_cell_setting           orthorhombic
#Added by publCIF

_audit_update_record             
;
2009-10-28 # Formatted by publCIF
;

_audit_creation_date             2009-10-28T15:19:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
[bmIm]-Theta-1
;
_chemical_formula_sum            'O16 Si8'
_chemical_formula_weight         480.72
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

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

_cell_length_a                   13.824
_cell_length_b                   17.42
_cell_length_c                   5.052
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1216.7
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_special_details           
;

;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_monochromator  'silicon (111)'
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.1216
_diffrn_reflns_number            3798
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_full        28.84
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_reflns_number_total             1244
_reflns_number_gt                903
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Disordered solvent molecules present within accessible voids therefore SQUEEZE
was applied (SQUEEZE - P. v.d. Sluis and A. L. Spek, Acta Crystallogr., Sect A
1990, 46, 194-201).
High R factors are associated with the small crystal size.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1715P)^2^+2.8178P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1244
_refine_ls_number_parameters     88
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.104
_refine_ls_wR_factor_ref         0.2851
_refine_ls_wR_factor_gt          0.2693
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.6(8)
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.245

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.004 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0212 0.0124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0076 0.004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0133 0.0073 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0958 0.0843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.2057(2) 0.28797(18) 0.7596(8) 0.0148(8) Uani 1 1 d . . .
Si2 Si 0 0.2245(3) 0.8635(12) 0.0200(11) Uani 1 2 d S . .
Si3 Si 0 0.1218(3) 0.3652(11) 0.0159(11) Uani 1 2 d S . .
Si4 Si 0.2057(2) 0.04848(18) 0.3370(7) 0.0151(9) Uani 1 1 d . . .
O1 O 0.2284(6) 0.3789(5) 0.780(2) 0.027(2) Uani 1 1 d . . .
O2 O 0.2290(7) 0.2586(6) 0.468(2) 0.028(2) Uani 1 1 d . . .
O3 O 0.0913(6) 0.2790(5) 0.819(2) 0.026(3) Uani 1 1 d . . .
O4 O 0 0.1940(8) 1.162(3) 0.028(3) Uani 1 2 d S . .
O5 O 0 0.1527(8) 0.670(3) 0.032(4) Uani 1 2 d S . .
O6 O 0.0935(6) 0.0711(5) 0.312(2) 0.027(3) Uani 1 1 d . . .
O7 O 0.2300(6) -0.0181(5) 0.1309(18) 0.018(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Si1 0.0132(15) 0.0189(16) 0.0122(16) -0.0036(14) -0.0015(15) 0.0024(13)
Si2 0.024(2) 0.025(3) 0.012(2) 0.002(3) 0 0
Si3 0.021(2) 0.017(2) 0.010(2) 0.002(3) 0 0
Si4 0.0121(15) 0.0191(17) 0.0140(18) 0.0020(13) -0.0027(15) -0.0006(13)
O1 0.031(5) 0.028(5) 0.023(5) 0.003(4) 0.001(5) 0.017(4)
O2 0.030(6) 0.037(6) 0.015(5) -0.005(5) 0.004(5) 0.021(5)
O3 0.016(4) 0.034(5) 0.028(7) -0.011(5) 0.006(4) -0.002(4)
O4 0.033(8) 0.029(8) 0.021(8) 0.004(6) 0 0
O5 0.035(8) 0.030(8) 0.030(9) 0.005(7) 0 0
O6 0.011(4) 0.023(5) 0.047(8) -0.009(5) -0.010(4) -0.001(3)
O7 0.019(4) 0.016(5) 0.018(5) -0.002(4) -0.001(4) 0.010(4)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O2 1.594(11) . ?
Si1 O2 1.606(10) 6 ?
Si1 O3 1.616(9) . ?
Si1 O1 1.619(10) . ?
Si2 O5 1.588(16) . ?
Si2 O3 1.596(9) 3 ?
Si2 O3 1.596(9) . ?
Si2 O4 1.597(16) . ?
Si3 O6 1.588(9) 3 ?
Si3 O6 1.588(9) . ?
Si3 O4 1.625(15) 1_554 ?
Si3 O5 1.630(16) . ?
Si4 O1 1.585(10) 6_554 ?
Si4 O7 1.594(9) . ?
Si4 O6 1.605(8) . ?
Si4 O7 1.612(10) 4 ?
O1 Si4 1.585(10) 6 ?
O2 Si1 1.606(10) 6_554 ?
O4 Si3 1.625(15) 1_556 ?
O7 Si4 1.612(10) 4_554 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Si1 O2 109.2(2) . 6 ?
O2 Si1 O3 109.8(5) . . ?
O2 Si1 O3 112.3(6) 6 . ?
O2 Si1 O1 109.4(6) . . ?
O2 Si1 O1 110.2(6) 6 . ?
O3 Si1 O1 105.8(5) . . ?
O5 Si2 O3 112.4(5) . 3 ?
O5 Si2 O3 112.4(5) . . ?
O3 Si2 O3 104.6(7) 3 . ?
O5 Si2 O4 108.7(9) . . ?
O3 Si2 O4 109.3(5) 3 . ?
O3 Si2 O4 109.3(5) . . ?
O6 Si3 O6 108.9(6) 3 . ?
O6 Si3 O4 108.9(5) 3 1_554 ?
O6 Si3 O4 108.9(5) . 1_554 ?
O6 Si3 O5 110.0(5) 3 . ?
O6 Si3 O5 110.0(5) . . ?
O4 Si3 O5 110.0(8) 1_554 . ?
O1 Si4 O7 109.9(5) 6_554 . ?
O1 Si4 O6 110.2(5) 6_554 . ?
O7 Si4 O6 109.4(5) . . ?
O1 Si4 O7 108.1(5) 6_554 4 ?
O7 Si4 O7 108.6(3) . 4 ?
O6 Si4 O7 110.7(5) . 4 ?
Si4 O1 Si1 154.7(6) 6 . ?
Si1 O2 Si1 151.8(7) . 6_554 ?
Si2 O3 Si1 149.0(6) . . ?
Si2 O4 Si3 148.7(11) . 1_556 ?
Si2 O5 Si3 147.4(11) . . ?
Si3 O6 Si4 155.5(7) . . ?
Si4 O7 Si4 142.8(6) . 4_554 ?

_chemical_name_common            (bmIm)-Theta-1