A Zeolitic Material with a Three-Dimensional Pore System Formed by Straight 12- and 10-Ring Channels Synthesized with an Imidazolium Derivative as Structure-Directing Agent
Mathias Dodin; Jean-Louis Paillaud; Yannnick Lorgouilloux; Philippe Caullet; Erik Elkaïm; Nicolas Bats; Journal of the American Chemical Society 132 (2010) 10221–10223; doi:10.1021/ja103648k

data_4102739
_publ_section_title
;
 A Zeolitic Material with a Three-Dimensional Pore System Formed by
 Straight 12- and 10-Ring Channels Synthesized with an Imidazolium
 Derivative as Structure-Directing Agent
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10221
_journal_page_last               10223
_journal_paper_doi               10.1021/ja103648k
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'Ge0.74 O5.57 Si1.76'
_chemical_formula_weight         192.45
_space_group_IT_number           47
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_audit_author_name               paillaud
_audit_creation_date             2010-04-19T09:06
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-04-19T09:06  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            24
_cell_length_a                   25.1611(5)
_cell_length_b                   12.70129(13)
_cell_length_c                   11.60014(8)
_cell_volume                     3707.15(9)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.02
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.7294
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id
2010-04-19T09:06|IM20CALC|paillaud|synchrotron_Soleil
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.004
_pd_meas_2theta_range_max        39.992
_pd_meas_2theta_range_min        0.0
_pd_phase_name                   IM-20
_pd_proc_2theta_range_inc        0.004
_pd_proc_2theta_range_max        39.992
_pd_proc_2theta_range_min        0.0
_pd_proc_info_datetime           2010-04-19T09:06:49
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 24 terms.
 Shifted Chebyshev function of 1st kind
      1:    1000.54     2:   -9.75088     3:    12.6604     4:   -5.13315    
      5:   -3.76327     6:    4.51227     7:  -0.304611     8:  -0.527988    
      9:    3.56756    10:   0.930935    11:   -2.00683    12:   0.198212    
     13:   -2.16003    14:    2.42120    15:  -0.964527    16:  -0.194411    
     17:   -4.20990    18:    5.31678    19:   -2.48949    20:   -2.06973    
     21:    3.17372    22:    2.22234    23:  -0.423615    24:    1.71271    
;
_pd_proc_ls_peak_cutoff          0.00400
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0040 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0174
_pd_proc_ls_prof_wR_expected     0.0303
_pd_proc_ls_prof_wR_factor       0.0252
_refine_ls_goodness_of_fit_all   1.03
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_restraints     116
_refine_ls_R_Fsqd_factor         0.10927
_refine_ls_shift/su_max          0.31
_refine_ls_shift/su_mean         0.07
_cod_data_source_file            ja103648k_si_002.cif
_cod_data_source_block           IM20CALC_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (216 times).

'_geom_angle_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (272
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3707.16(8)
_cod_database_code               4102739
_cod_database_fobs_code          4102739
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000