Synthesis, Structure, and Optical Activity of HPM-1, a Pure Silica Chiral Zeolite
Alex Rojas; Oriol Arteaga; Bart Kahr; Miguel A. Camblor; Journal of the American Chemical Society 135 (2013) 11975–11984; doi:10.1021/ja405088c

data_4120261
_publ_section_title
;
 Synthesis, Structure, and Optical Activity of HPM-1, a Pure Silica Chiral
 Zeolite
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11975
_journal_page_last               11984
_journal_paper_doi               10.1021/ja405088c
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C8 F N2 O20 Si10'
_chemical_formula_weight         743.94
_space_group_IT_number           178
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 2'
_audit_author_name               MSC
_audit_creation_date             2012-09-25T10:45
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-09-25T10:45  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   11.90205(11)
_cell_length_b                   11.90205
_cell_length_c                   29.6920(4)
_cell_volume                     3642.62(6)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.4995
_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_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        78.0
_pd_meas_2theta_range_min        0.01
_pd_phase_name
'from /media/Datos/AZ/134tm2ei/GSAS/AZ24901CAL.cif'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        77.99473
_pd_proc_2theta_range_min        0.00473
_pd_proc_info_datetime           2012-09-25T10:45:34
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 24 terms.
 Shifted Chebyshev function of 1st kind
      1:    2221.29     2:   -742.891     3:   -419.942     4:    550.004    
      5:   -358.926     6:    134.916     7:    232.687     8:   -382.950    
      9:    172.517    10:    108.574    11:   -180.958    12:    136.965    
     13:   -29.7340    14:   -77.1758    15:    89.1665    16:   -21.6536    
     17:   -27.3003    18:    50.6597    19:   -34.7737    20:   -8.98260    
     21:    27.1176    22:   -9.58684    23:   -3.52304    24:   -3.25350    
;
_pd_proc_ls_peak_cutoff          0.00200
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.99782  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.99673, Max=   1.00657
;
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  15 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.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 Peak tails are ignored  where the intensity is below 0.0020 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0238
_pd_proc_ls_prof_wR_expected     0.0172
_pd_proc_ls_prof_wR_factor       0.0317
_refine_ls_goodness_of_fit_all   1.86
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_restraints     56
_refine_ls_R_Fsqd_factor         0.06209
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            ja405088c_si_002.cif
_cod_data_source_block           HPM1AM_publ
_cod_original_cell_volume        3642.62(8)
_cod_original_formula_sum        'C8.00 F N2.00 O20 Si10'
_cod_database_code               4120261
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000