
 
# 1. SUBMISSION DETAILS
 
_publ_contact_author_name          'Bernd Marler'
_publ_contact_author_address        
; Ruhr-University Bochum, Universitätsstr. 160, 44801 Bochum, Germany
;
_publ_contact_author_email          'bernd.marler@rub.de'
_publ_contact_author_fax            '+49 234 3214433'
_publ_contact_author_phone          '+49 234 3223514'
 
_publ_contact_letter
; ?
;
 
_publ_requested_journal              'Dalton Transactions'
# 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
#=============================================================================
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; 
Structure and Properties of ITQ-8
;
_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_address
'Marler, Bernd'
;Ruhr-University Bochum, Universitätsstr. 160, 44801 Bochum, Germany
;
Müller, Melanie'
;Ruhr-University Bochum, Universitätsstr. 160, 44801 Bochum, Germany
;
'Gies, Hermann'
;Ruhr-University Bochum, Universitätsstr. 160, 44801 Bochum, Germany
;
#data_phase 1:   ITQ-8             
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic        
;
?
;
_chemical_name_common             ITQ-8
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             ?
_chemical_formula_weight          ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products
 
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
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
c      2.31000  20.84390   1.02000  10.20750   1.58860   0.56870
       0.86500  51.65120   0.21560   0.01700   0.00900
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n     12.21260   0.00570   3.13220   9.89330   2.01250  28.99750
       1.16630   0.58260 -11.52900   0.02900   0.01800
 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                Monoclinic
_symmetry_space_group_name_H-M       'C 2/c'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'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                       35.5168(5)
_cell_length_b                       13.3989(2)
_cell_length_c                       16.0351(2)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     106.75(2)
_cell_angle_gamma                    90.00000
_cell_volume                         7307.1(2)
_cell_measurement_temperature        300
_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.
; ?
;
_pd_spec_mount_mode               ?       # options are 'reflection'
                                          # or 'transmission'
_pd_spec_shape                    ?       # options are 'cylinder' 
                                          # 'flat_sheet' or 'irregular'
_pd_char_particle_morphology      ?
_pd_char_colour                   ?       # use ICDD colour descriptions
 
 
# The next four fields are normally only needed for transmission experiments.
 
_exptl_absorpt_coefficient_mu        ?
_exptl_absorpt_correction_type       ?
_exptl_absorpt_process_details       ?
_exptl_absorpt_correction_T_min      ?
_exptl_absorpt_correction_T_max      ?
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
 
_diffrn_ambient_temperature          300
_diffrn_source              'X-ray tube'   
_diffrn_radiation_type      'Cu K\a'  
_diffrn_source_target       'Cu K\a'  
_diffrn_radiation_monochromator      ?
_diffrn_measurement_device_type      'Siemens D5000 with 6° PSD' 
_diffrn_measurement_method           ?
_diffrn_detector_area_resol_mean     ? # Not in version 2.0.1
_diffrn_detector                     ?
_diffrn_detector_type                ? # make or model of detector
_pd_meas_scan_method      step   
_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         11008
_pd_meas_2theta_range_min         3.04730
_pd_meas_2theta_range_max         89.85830
_pd_meas_2theta_range_inc         0.007889
 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# 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      ?
_pd_proc_ls_background_function   ?
_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                2.5207
_pd_proc_ls_prof_wR_factor               3.2731
_pd_proc_ls_prof_wR_expected             2.1819
 
#  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                7.0534
_pd_proc_ls_prof_cwR_factor               7.4224
_pd_proc_ls_prof_cwR_expected             4.9478
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 2.2504
_pd_proc_ls_prof_echi2                2.2504
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 2.2967
_refine_ls_number_reflns                  3275
_refine_ls_number_parameters               160
_refine_ls_number_restraints               151
 
# 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                3.0766
_pd_proc_2theta_range_max               89.8876
_pd_proc_2theta_range_inc              0.007889
_pd_proc_wavelength                    1.540600
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# 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_structure_solution        ?
_computing_structure_refinement      FULLPROF
_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_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Si1  0.15661(19)  0.1306(5) -0.0847(4)  0.0100(4)  1.00000 Uiso Si    
 Si2  0.17533(19)  0.1393(5)  0.2911(4)  0.0100(4)  1.00000 Uiso Si    
 Si3  0.30324(19)  0.8636(5)  0.3861(4)  0.0100(4)  1.00000 Uiso Si    
 Si4  0.23441(19)  0.4821(5)  0.9014(4)  0.0100(4)  1.00000 Uiso Si    
 Si5  0.17253(18)  0.3670(5)  0.2859(4)  0.0100(4)  1.00000 Uiso Si    
 Si6  0.16007(19)  0.6316(5)  0.4151(4)  0.0100(4)  1.00000 Uiso Si    
 Si7  0.30559(19)  0.6360(5)  0.3853(4)  0.0100(4)  1.00000 Uiso Si    
 Si8  0.26980(19)  0.4784(5)  0.0963(4)  0.0100(4)  1.00000 Uiso Si    
 O1  0.1201(4)  0.0638(10) -0.1384(11)  0.0135(7)  1.00000 Uiso O     
 O2  0.1481(3)  0.2510(5) -0.1071(7)  0.0135(7)  1.00000 Uiso O     
 O3  0.1341(4)  0.0961(11)  0.3005(13)  0.0135(7)  1.00000 Uiso O     
 O4  0.1705(4)  0.1254(13)  0.1869(5)  0.0135(7)  1.00000 Uiso O     
 O5  0.3344(4)  0.8851(13)  0.4802(4)  0.0135(7)  1.00000 Uiso O     
 O6  0.3298(4)  0.8855(13)  0.3188(6)  0.0135(7)  1.00000 Uiso O     
 O7  0.2123(3)  0.5715(9)  0.8351(9)  0.0135(7)  1.00000 Uiso O     
 O8  0.2012(3)  0.3932(9)  0.8941(11)  0.0135(7)  1.00000 Uiso O     
 O9  0.1876(3)  0.2543(5)  0.3194(6)  0.0135(7)  1.00000 Uiso O     
 O10  0.1317(4)  0.4026(14)  0.3014(14)  0.0135(7)  1.00000 Uiso O     
 O11  0.1235(4)  0.5647(12)  0.3590(11)  0.0135(7)  1.00000 Uiso O     
 O12  0.2877(3)  0.4256(9)  0.6562(9)  0.0135(7)  1.00000 Uiso O     
 O13  0.2885(3)  0.7499(5)  0.3847(7)  0.0135(7)  1.00000 Uiso O     
 O14  0.3353(4)  0.6168(13)  0.4802(4)  0.0135(7)  1.00000 Uiso O     
 O15  0.2689(4)  0.5559(10)  0.3648(11)  0.0135(7)  1.00000 Uiso O     
 O16  0.3035(3)  0.3936(9)  0.1078(11)  0.0135(7)  1.00000 Uiso O     
 O17  0.2511(6)  0.5259(6) -0.0003(5)  0.0135(7)  1.00000 Uiso O     
 O18  0.2361(3)  0.4351(10)  0.1349(9)  0.0135(7)  1.00000 Uiso O     
 C1  0.5138(3)  0.1321(8)  0.5205(6)  0.278(4)  1.16667 Uiso C     
 C2  0.4894(3)  0.2202(10)  0.5419(15)  0.278(4)  1.33333 Uiso C     
 C3  0.5210(3)  0.2989(11)  0.5869(13)  0.278(4)  1.33333 Uiso C     
 N4  0.5580(2)  0.2789(6)  0.5592(5)  0.278(4)  1.00000 Uiso N     
 C5  0.5199(6)  0.1725(11)  0.4351(7)  0.278(4)  1.33333 Uiso C     
 C6  0.5452(6)  0.2684(11)  0.4604(6)  0.278(4)  1.33333 Uiso C     
 C7  0.5543(4)  0.1005(8)  0.5818(15)  0.278(4)  1.33333 Uiso C     
 C8  0.5823(4)  0.1900(7)  0.6056(14)  0.278(4)  1.33333 Uiso C     
 C9  0.5830(3)  0.3746(6)  0.5845(16)  0.278(4)  1.33333 Uiso C     
 C10  0.5536(3)  0.4591(10)  0.548(2)  0.278(4)  1.33333 Uiso C     
 C11  0.5773(5)  0.5464(14)  0.5238(10)  0.278(4)  1.33333 Uiso C     
 C12  0.6132(5)  0.5934(13)  0.5895(11)  0.278(4)  1.33333 Uiso C     
 N13  0.6392(2)  0.6878(6)  0.5974(6)  0.278(4)  1.00000 Uiso N     
 C14  0.6663(4)  0.6700(13)  0.6898(7)  0.278(4)  1.33333 Uiso C     
 C15  0.7014(3)  0.7436(11)  0.6930(12)  0.278(4)  1.33333 Uiso C     
 C16  0.6864(3)  0.8343(7)  0.6317(6)  0.278(4)  1.16667 Uiso C     
 C17  0.6687(5)  0.6726(8)  0.5463(13)  0.278(4)  1.33333 Uiso C     
 C18  0.6840(6)  0.7821(8)  0.5434(8)  0.278(4)  1.33333 Uiso C     
 C19  0.6158(3)  0.7842(6)  0.5737(14)  0.278(4)  1.33333 Uiso C     
 C20  0.6440(2)  0.8708(10)  0.6176(16)  0.278(4)  1.33333 Uiso C     
 OW1  0.0761(5)  0.2862(14)  0.3347(11)  0.201(3)  1.25000 Uiso O     
 OW2 -0.0701(7)  0.6455(14)  0.2683(15)  0.201(3)  1.25000 Uiso O     
 OW3  0.0527(5)  0.1018(14)  0.3103(14)  0.201(3)  1.25000 Uiso O     
 OW4  0.0547(7)  0.8542(15)  0.2609(15)  0.201(3)  1.25000 Uiso O     
 OW5 -0.0572(5)  0.4626(14)  0.1235(14)  0.201(3)  1.25000 Uiso O     
 OW6  0.00000  0.471(3)  0.75000  0.201(3)  1.25000 Uiso O     
 OW7  0.50000  0.441(3)  0.25000  0.201(3)  1.25000 Uiso O     
 
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================
 
