 
#=============================================================================
 data_global
#=============================================================================
 
 
_journal_name_full                   'Dalton Trans.'
 
#=============================================================================
 
#  SUBMISSION DETAILS
 
_publ_contact_author_name            'B. Marler'
_publ_contact_author_address            
;     
Dept. of Geology, Mineralogy and Geophysics, Ruhr University Bochum, 
D-44780 Bochum, Germany ; Tel: (+49) 234-32-23514
;
_publ_contact_author_email           bernd.marler@rub.de
_publ_contact_author_fax             ?
_publ_contact_author_phone           '(+49) 234-32-23514'
 
_publ_requested_journal              'Dalton Trans.'
 
#=============================================================================
 
# 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
#=============================================================================
 
#  TITLE AND AUTHOR LIST
 
_publ_section_title
; 
TOPOTACTIC CONDENSATION OF LAYER SILICATES WITH FERRIERITE-TYPE LAYERS FORMING 
POROUS TECTOSILICATES
;
_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, B.'
; 
Dept. of Geology, Mineralogy and Geophysics, Ruhr University Bochum, 
D-44780 Bochum, Germany
;
'Wang, Y.'
; 
College of Chemistry and Molecular Engineering, Peking University, 
Beijing 100871,China
;
'Song, J.'
;
Beijing University of Chemical Technology, State Key Lab of Chemical 
Resource Engineering, Beijing 100029, China
;
'Gies, H.'
; 
Dept. of Geology, Mineralogy and Geophysics, Ruhr University Bochum, 
D-44780 Bochum, Germany
;
#=============================================================================
 
#  TEXT
 

_publ_section_abstract
; 
see article
;          

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

#  CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             'RUB-37'
_chemical_formula_moiety          'O72 Si36'
_chemical_formula_structural      ?
_chemical_formula_analytical      [Si36O72(OH)4](C6H16N)4
_chemical_formula_iupac           ?
_chemical_formula_sum             'O72 Si36'
_chemical_formula_weight          2163.0
_chemical_melting_point           ?
_chemical_compound_source         ?       
 
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
 
#=============================================================================
 
#  POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Orthorhombic
_symmetry_space_group_name_H-M       'C m c 21'
_symmetry_space_group_name_Hall      'C 2c -2'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,z'
'x,-y,z+1/2'
'-x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,z'
'x+1/2,-y+1/2,z+1/2'
'-x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       7.383(1)
_cell_length_b                       18.412(2)
_cell_length_c                       13.791(2)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    90.00000
_cell_volume                         1874.7(3)
_cell_formula_units_Z                1
_cell_measurement_temperature        298
_cell_special_details
; ?
;

 
# The next five fields are character fields that describe the specimen.
 
_pd_spec_mounting                         
;                         glass capillary
;
_pd_spec_mount_mode               'transmission'
_pd_spec_shape                    'cylinder'
_pd_char_particle_morphology      'plates'
_pd_char_colour                   white
 
 
# The next four fields are normally only needed for transmission experiments.
 
_exptl_absorpt_coefficient_mu        ?
_exptl_absorpt_correction_type       'none'
_exptl_absorpt_process_details       ?
_exptl_absorpt_correction_T_min      ?
_exptl_absorpt_correction_T_max      ?

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
 
#=============================================================================
 
#  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
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          298(2)
_diffrn_source                       'X-ray tube'
_diffrn_radiation_type               'Cu K\a1' 
_diffrn_source_target                Cu
 
_diffrn_radiation_monochromator      'Ge(111)'
_diffrn_measurement_device_type      'Siemens D5000'
_diffrn_measurement_method           ?
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     ?
_diffrn_detector_type                'Braun PSD'
_pd_meas_scan_method                 'step'
_pd_meas_special_details
;  ?
;
 
_diffrn_radiation_wavelength        1.5406

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
_pd_meas_number_of_points         11580
_pd_meas_2theta_range_min         5.04700
_pd_meas_2theta_range_max         94.99200
_pd_meas_2theta_range_inc         0.007768
 
#=============================================================================
 
#  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      'pseudo-Voigt'
_pd_proc_ls_background_function   'background points'
_pd_proc_ls_pref_orient_corr
;                                 'none'
;
 
#  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                2.4004
_pd_proc_ls_prof_wR_factor               3.2912
_pd_proc_ls_prof_wR_expected             2.5840
 
#  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               22.4703
_pd_proc_ls_prof_cwR_factor              16.3415
_pd_proc_ls_prof_cwR_expected            12.8303
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 1.6222
_pd_proc_ls_prof_echi2                1.6222
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 6.5498
_refine_ls_number_reflns                   558
_refine_ls_number_parameters                48
_refine_ls_number_restraints                63
_refine_ls_goodness_of_fit_all             1.27
_refine_ls_shift/su_max                   0.02
_refine_ls_hydrogen_treatment             none  
 
# 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                5.0266
_pd_proc_2theta_range_max               94.9716
_pd_proc_2theta_range_inc              0.007768
_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    0
_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      ?
 
#=============================================================================
 
#  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   0.2247(7)   0.2381(3)   0.2692(6)   0.0321(7)   1.00000    Uiso Si  
 Si2   0.2897(9)   0.1866(3)   0.0616(6)   0.0321(7)   1.00000    Uiso Si  
 Si21  -0.2887(9)  -0.1671(3)  -0.0198(5)   0.0321(7)   1.00000    Uiso Si  
 Si3   0.00000     0.0690(4)   0.5750(5)   0.0321(7)   1.00000    Uiso Si  
 Si31   0.00000    -0.0865(4)  -0.5035(6)   0.0321(7)   1.00000    Uiso Si  
 Si4   0.00000     0.1331(4)   0.7719(6)   0.0321(7)   1.00000    Uiso Si  
 O1   0.247(3)    0.1827(7)   0.1776(6)   0.046(3)    1.00000    Uiso O   
 O11  -0.252(3)   -0.1955(10) -0.1279(7)   0.046(3)    1.00000    Uiso O   
 O2   0.00000     0.2591(8)   0.271(3)    0.046(3)    1.00000    Uiso O   
 O3   0.3304(11)  0.3118(5)   0.2576(15)  0.046(3)    1.00000    Uiso O   
 O4   0.1799(17)  0.1161(7)   0.0386(14)  0.046(3)    1.00000    Uiso O   
 O41  -0.1546(18) -0.1065(7)   0.0153(13)  0.046(3)    1.00000    Uiso O   
 O5   0.50000     0.1608(12)  0.047(2)    0.046(3)    1.00000    Uiso O   
 O51   0.50000    -0.1528(14)  0.006(2)    0.046(3)    1.00000    Uiso O   
 O6   0.253(3)    0.2678(5)   0.0460(10)  0.046(3)    1.00000    Uiso O   
 O7   0.00000     0.0659(7)   0.6924(6)   0.046(3)    1.00000    Uiso O   
 O71   0.00000    -0.0995(11) -0.6193(6)   0.046(3)    1.00000    Uiso O   
 O8   0.50000     0.4954(6)   0.5201(19)  0.046(3)    1.00000    Uiso O   
 
#=============================================================================
 
#  DISTANCES AND ANGLES / MOLECULAR GEOMETRY 
 
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   Si2   3.054(11)         . ?
Si1   Si21  3.225(10)     4_555 ?
Si1   Si4   3.124(8)      7_554 ?
Si1   O1    1.632(13)         . ?
Si1   O11   1.634(15)     4_555 ?
Si1   O2    1.704(6)          . ?
Si1   O3    1.574(11)         . ?
Si1   O6    3.133(16)         . ?
Si2   Si1   3.054(11)         . ?
Si2   Si2   3.105(9)      2_655 ?
Si2   Si21  2.975(8)      5_555 ?
Si2   Si31  2.963(8)      3_555 ?
Si2   O1    1.632(12)         . ?
Si2   O4    1.563(14)         . ?
Si2   O5    1.636(10)         . ?
Si2   O6    1.535(11)         . ?
Si21  Si1   3.225(10)     4_554 ?
Si21  Si2   2.975(8)      5_445 ?
Si21  Si21  3.120(9)      2_455 ?
Si21  Si3   3.085(8)      3_554 ?
Si21  O11   1.603(13)         . ?
Si21  O41   1.568(15)         . ?
Si21  O51   1.622(10)     1_455 ?
Si21  O6    1.535(13)     5_445 ?
Si3   Si21  3.085(8)      3_555 ?
Si3   Si21  3.085(8)      4_555 ?
Si3   Si31  3.061(10)     1_556 ?
Si3   Si4   2.961(11)         . ?
Si3   O41   1.568(15)     3_555 ?
Si3   O41   1.568(15)     4_555 ?
Si3   O7    1.620(11)         . ?
Si3   O8    1.552(18)     5_445 ?
Si31  Si2   2.963(8)      3_554 ?
Si31  Si2   2.963(8)      4_554 ?
Si31  Si3   3.061(10)     1_554 ?
Si31  Si4   3.214(12)     3_553 ?
Si31  O4    1.549(14)     3_554 ?
Si31  O4    1.549(14)     4_554 ?
Si31  O71   1.615(12)         . ?
Si31  O8    1.543(14)     5_444 ?
Si4   Si1   3.124(8)      7_455 ?
Si4   Si1   3.124(8)      8_555 ?
Si4   Si3   2.961(11)         . ?
Si4   Si31  3.214(12)     3_556 ?
Si4   O3    1.624(10)     7_455 ?
Si4   O3    1.624(10)     8_555 ?
Si4   O7    1.653(14)         . ?
Si4   O71   1.623(14)     3_556 ?
O1    Si1   1.632(13)         . ?
O1    Si2   1.632(12)         . ?
O1    O11   2.693(13)     4_555 ?
O1    O2    2.64(3)           . ?
O1    O3    2.692(18)         . ?
O1    O4    2.33(2)           . ?
O1    O5    2.63(3)           . ?
O1    O6    2.398(16)         . ?
O11   Si1   1.634(15)     4_554 ?
O11   Si21  1.603(13)         . ?
O11   O1    2.693(13)     4_554 ?
O11   O2    2.60(3)       3_554 ?
O11   O3    2.72(2)       4_554 ?
O11   O41   2.67(2)           . ?
O11   O51   2.72(3)       1_455 ?
O11   O6    2.492(17)     5_445 ?
O2    Si1   1.704(6)          . ?
O2    Si1   1.704(6)      2_555 ?
O2    O1    2.64(3)           . ?
O2    O1    2.64(3)       2_555 ?
O2    O11   2.60(3)       3_555 ?
O2    O11   2.60(3)       4_555 ?
O2    O3    2.632(10)         . ?
O2    O3    2.632(10)     2_555 ?
O3    Si1   1.574(11)         . ?
O3    Si4   1.624(10)     7_554 ?
O3    O1    2.692(18)         . ?
O3    O11   2.72(2)       4_555 ?
O3    O2    2.632(10)         . ?
O3    O3    2.504(11)     2_655 ?
O3    O6    3.08(2)           . ?
O3    O7    2.729(15)     7_554 ?
O3    O71   2.67(2)       5_556 ?
O4    Si2   1.563(14)         . ?
O4    Si31  1.549(14)     3_555 ?
O4    O1    2.33(2)           . ?
O4    O4    2.657(18)     2_555 ?
O4    O5    2.505(15)         . ?
O4    O6    2.847(16)         . ?
O4    O71   2.569(19)     3_555 ?
O4    O8    2.458(16)     7_454 ?
O41   Si21  1.568(15)         . ?
O41   Si3   1.568(15)     3_554 ?
O41   O11   2.67(2)           . ?
O41   O41   2.283(19)     2_555 ?
O41   O51   2.692(16)     1_455 ?
O41   O6    2.450(17)     5_445 ?
O41   O7    2.798(19)     3_554 ?
O41   O8    2.343(16)     7_454 ?
O5    Si2   1.636(10)         . ?
O5    Si2   1.636(10)     2_655 ?
O5    O1    2.63(3)           . ?
O5    O1    2.63(3)       2_655 ?
O5    O4    2.505(15)         . ?
O5    O4    2.505(15)     2_655 ?
O5    O6    2.68(2)           . ?
O5    O6    2.68(2)       2_655 ?
O51   Si21  1.622(10)     1_655 ?
O51   Si21  1.622(10)     2_555 ?
O51   O11   2.72(3)       1_655 ?
O51   O11   2.72(3)       2_555 ?
O51   O41   2.692(16)     1_655 ?
O51   O41   2.692(16)     2_555 ?
O51   O6    2.44(2)       5_545 ?
O51   O6    2.44(2)       6_545 ?
O6    Si1   3.133(16)         . ?
O6    Si2   1.535(11)         . ?
O6    Si21  1.535(13)     5_555 ?
O6    O1    2.398(16)         . ?
O6    O11   2.492(17)     5_555 ?
O6    O3    3.08(2)           . ?
O6    O4    2.847(16)         . ?
O6    O41   2.450(17)     5_555 ?
O6    O5    2.68(2)           . ?
O6    O51   2.44(2)       5_455 ?
O7    Si3   1.620(11)         . ?
O7    Si4   1.653(14)         . ?
O7    O3    2.729(15)     7_455 ?
O7    O3    2.729(15)     8_555 ?
O7    O41   2.798(19)     3_555 ?
O7    O41   2.798(19)     4_555 ?
O7    O71   2.670(13)     3_556 ?
O7    O8    2.71(3)       5_445 ?
O71   Si31  1.615(12)         . ?
O71   Si4   1.623(14)     3_553 ?
O71   O3    2.67(2)       5_444 ?
O71   O3    2.67(2)       6_544 ?
O71   O4    2.569(19)     3_554 ?
O71   O4    2.569(19)     4_554 ?
O71   O7    2.670(13)     3_553 ?
O71   O8    2.60(3)       5_444 ?
O8    Si3   1.552(18)     5_555 ?
O8    Si31  1.543(14)     5_556 ?
O8    O4    2.458(16)     7_555 ?
O8    O4    2.458(16)     8_555 ?
O8    O41   2.343(16)     7_555 ?
O8    O41   2.343(16)     8_555 ?
O8    O7    2.71(3)       5_555 ?
O8    O71   2.60(3)       5_556 ?

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
 O1   Si1  O11  111.1(10)      4_555    5_556 ?
 O1   Si1  O2   104.6(16)      4_555    6_555 ?
 O1   Si1  O3   114.2(12)      4_555    7_555 ?
 O11  Si1  O2   102.5(17)      5_556    6_555 ?
 O11  Si1  O3   116.2(15)      5_556    7_555 ?
 O2   Si1  O3   106.8(7)       6_555    7_555 ?
 O1   Si2  O4   93.6(13)       5_555    6_555 ?
 O1   Si2  O5   106.9(15)      5_555    7_555 ?
 O1   Si2  O6   98.4(11)       5_555    8_555 ?
 O4   Si2  O5   103.1(10)      6_555    7_555 ?
 O4   Si2  O6   133.6(13)      6_555    8_555 ?
 O5   Si2  O6   115.7(15)      7_555    8_555 ?
 O11 Si21  O41  114.4(15)      5_555    6_555 ?
 O11 Si21  O51  114.8(17)      5_555    7_455 ?
 O11 Si21  O6   105.1(12)      5_555    8_555 ?
 O41 Si21  O51  115.1(11)      6_555    7_455 ?
 O41 Si21  O6   104.3(12)      6_555    8_555 ?
 O51 Si21  O6   101.0(15)      7_455    8_555 ?
 O41  Si3  O41  93.5(13)       5_556    6_556 ?
 O41  Si3  O7   122.7(14)      5_556    7_555 ?
 O41  Si3  O8   97.4(12)       5_556    8_555 ?
 O41  Si3  O7   122.7(14)      6_556    7_555 ?
 O41  Si3  O8   97.4(12)       6_556    8_555 ?
 O7   Si3  O8   117.2(17)      7_555    8_555 ?
 O4  Si31  O4   118.1(14)      5_555    6_555 ?
 O4  Si31  O71  108.6(13)      5_555    7_555 ?
 O4  Si31  O8   105.4(12)      5_555    8_554 ?
 O4  Si31  O71  108.6(13)      6_555    7_555 ?
 O4  Si31  O8   105.4(12)      6_555    8_554 ?
 O71 Si31  O8   110.7(17)      7_555    8_554 ?
 O3   Si4  O3   100.9(8)       5_566    6_666 ?
 O3   Si4  O7   112.8(11)      5_566    7_555 ?
 O3   Si4  O71  110.5(13)      5_566    8_557 ?
 O3   Si4  O7   112.8(11)      6_666    7_555 ?
 O3   Si4  O71  110.5(13)      6_666    8_557 ?
 O7   Si4  O71  109.1(10)      7_555    8_557 ?