Synthesis of STW zeolites using imidazolium-based dications of varying length
Lu, Peng; Gómez-Hortigüela, Luis; Xu, Lei; Camblor, Miguel A.; Journal of Materials Chemistry A 6 (2018) 1485–; doi:10.1039/C7TA10002G

data_7236669
_publ_section_title
;
 Synthesis of STW zeolites using imidazolium-based dications of varying
 length
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              1485
_journal_paper_doi               10.1039/C7TA10002G
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C 84 N 24 H 144 F 6 Ge 32.16 Si 27.84 O 120'
_chemical_formula_sum            'C9 F Ge5.36 N2 O20 Si4.64'
_chemical_formula_weight         994.38
_chemical_name_common            HPM-1
_chemical_name_systematic        'STW zeolite'
_space_group_IT_number           178
_space_group_name_Hall           'P 61 2 (0 0 5)'
_space_group_name_H-M_alt        'P 61 2 2'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 61 2 2'
_audit_creation_date             2017-07-21T11:33
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2017-10-04 deposited with the CCDC.
2017-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   12.19692(22)
_cell_length_b                   12.19692
_cell_length_c                   30.1482(7)
_cell_measurement_temperature    300
_cell_volume                     3884.12(11)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.56383
_exptl_absorpt_correction_T_max  0.28464
_exptl_absorpt_correction_T_min  0.27661
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =      1.3834    
Correction is not refined.
;
_exptl_crystal_colour            white
_exptl_crystal_description       'hexagonal sp\`indle'
_exptl_crystal_recrystallization_method 'Nydrothermal crystallization'
_pd_block_id
2017-07-21T11:33|LP014MIN|M.A._Camblor|BM25A_SpLine_ESRF
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        36.4755
_pd_meas_2theta_range_min        1.9955
_pd_meas_number_of_points        3449
_pd_phase_name
'from /media/Datos/ESRF/ESRF2017/medidas/lp01401/lp01401Rietveld/LP'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        36.49161
_pd_proc_2theta_range_min        2.01161
_pd_proc_info_datetime           2017-07-21T11:33:07
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    1404.38     2:   -202.171     3:    203.758     4:   -154.705    
      5:    97.1801     6:   -32.3535     7:    24.7710     8:   -29.6277    
      9:   -6.48735    10:    31.0218    11:   -9.63331    12:    22.8592    
     13:   -15.1365    14:   -14.4522    15:    11.2606    16:    3.69222    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.91435  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.87432, Max=   1.30817
;
_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.
 #1(GU)   =  981.754 #2(GV)   =  -79.971 #3(GW)   =    0.628
 #4(LX)   =    0.000 #5(LY)   =    0.000 #6(trns) =    0.000
 #7(asym) =   0.0000 #8(shft) =   0.0000 #9(GP)   =    5.605
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 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        0.0387
_pd_proc_ls_prof_wR_expected     0.0238
_pd_proc_ls_prof_wR_factor       0.0525
_pd_proc_number_of_points        3449
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.23
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_restraints     56
_refine_ls_R_Fsqd_factor         0.06662
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.901
_reflns_d_resolution_low         10.563
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_total             1181
_cod_data_source_file            c7ta10002g2.cif
_cod_data_source_block           LP014MIN_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
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data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (354 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3884.11(15)
_cod_original_formula_sum        'C9.00 F Ge5.36 N2.00 O20 Si4.64'
_cod_database_code               7236669
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000