P-derived organic cations as structure-directing agents: synthesis of a high-silica zeolite (ITQ-27) with a two-dimensional 12-ring channel system.
Dorset, Douglas L; Kennedy, Gordon J; Strohmaier, Karl G; Diaz-Cabañas, Maria J; Rey, Fernando; Corma, Avelino; Journal of the American Chemical Society 128 (2006) 8862–8867; doi:10.1021/ja061206o

data_4101528
_publ_section_title
;
 P-derived organic cations as structure-directing agents: synthesis of
 a high-silica zeolite (ITQ-27) with a two-dimensional 12-ring channel
 system.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8862
_journal_page_last               8867
_journal_paper_doi               10.1021/ja061206o
_journal_volume                  128
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_structural     Al5Si147O304
_chemical_formula_sum            'O38 Si19'
_chemical_formula_weight         1141.60
_chemical_name_common            ITQ-27
_chemical_name_systematic        silicogermanate
_space_group_IT_number           69
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      69
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_audit_creation_date             'Feb 6, 2006'
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-02-06T10:17  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   27.7508(5)
_cell_length_b                   25.2969(7)
_cell_length_c                   13.7923(4)
_cell_measurement_temperature    298
_cell_volume                     9682.3(3)
_computing_structure_refinement  GSAS
_computing_structure_solution    FOCUS
_diffrn_radiation_polarisn_ratio 0.93
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.8702
_diffrn_source                   Synchrotron
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    1.565
_pd_block_id
2006-02-06T10:17|ITQ27SYN|r,_Douglas_L._Dorset|Brookhaven_X10B
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               'Brookhaven X10B'
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        51.945
_pd_meas_2theta_range_min        2.0
_pd_meas_number_of_points        9990
_pd_phase_name                   'itq27 synchrotron'
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        51.945
_pd_proc_2theta_range_min        2.0
_pd_proc_info_datetime           2006-02-06T10:17:57
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    106.075     2:   -59.9118     3:    27.4533     4:   -18.9511    
      5:   -2.14558     6:   -3.89957     7:    11.5505     8:   0.380852    
      9:   -6.75093    10:    13.9092    11:   -13.5480    12:    5.40143    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0807
_pd_proc_ls_prof_wR_expected     0.0680
_pd_proc_ls_prof_wR_factor       0.1150
_pd_proc_number_of_points        9990
_refine_ls_goodness_of_fit_all   1.95
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.11785
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.975
_reflns_d_resolution_low         13.875
_reflns_limit_h_max              28
_reflns_limit_h_min              0
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_total             1522
_cod_data_source_file            ja061206osi20060511_030112.cif
_cod_data_source_block           ITQ27SYN_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (70
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (57 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Fmmm
_cod_database_code               4101528
_cod_database_fobs_code          4101528