Microporous aluminophosphates synthesized with 1,2,3-trimethylimidazolium and fluoride.
Lee, Jeong Hwan; Kim, Eun Jeong; López-Arbeloa, Fernando; Hong, Suk Bong; Camblor, Miguel A.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 7616–7626; doi:10.1039/c6dt00734a

data_7702070
_publ_section_title
;
 Microporous aluminophosphates synthesized with 1,2,3-trimethylimidazolium
 and fluoride.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7616
_journal_page_last               7626
_journal_paper_doi               10.1039/c6dt00734a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         '(C6N2H11)2 Al6P6O24F2'
_chemical_formula_sum            'C7.83 Al3 F N2 O12 P3'
_chemical_formula_weight         506.95
_chemical_name_common            'aluminophosphate chabazite'
_chemical_name_systematic        'triclinic AlPO4-34'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2015-04-29T16:08
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2016-02-23 deposited with the CCDC.
2016-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                85.2128(5)
_cell_angle_beta                 77.3119(6)
_cell_angle_gamma                89.3472(6)
_cell_formula_units_Z            2
_cell_length_a                   9.22763(8)
_cell_length_b                   9.28611(7)
_cell_length_c                   9.37888(6)
_cell_volume                     781.285(10)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_radiation_polarisn_ratio 0.99
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.82548
_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.
;
_exptl_crystal_colour            white
_exptl_crystal_recrystallization_method 'Hydrothermal crystallization'
_pd_block_id
2015-04-29T16:08|CHAREDNOH|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        62.0
_pd_meas_2theta_range_min        2.0
_pd_meas_number_of_points        6001
_pd_phase_name
'from /media/Datos/ESRF/ZM1752_16/ZM1752GSAS/final/withreducedcell/'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        61.99187
_pd_proc_2theta_range_min        1.99188
_pd_proc_info_datetime           2015-04-29T16:08:17
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 35 terms.
 Shifted Chebyshev function of 1st kind
      1:    1182.40     2:   -1140.19     3:    792.630     4:   -553.504    
      5:    369.965     6:   -232.054     7:    223.233     8:   -229.297    
      9:    183.812    10:   -88.0086    11:    22.2461    12:    11.0820    
     13:   -22.5875    14:   -2.98670    15:    44.7051    16:   -46.7545    
     17:    20.4240    18:   0.977641    19:   -16.3419    20:    19.1830    
     21:   -9.03041    22:   -3.68260    23:    12.7239    24:   -12.0445    
     25:    9.12837    26:  -0.857521    27:   -3.71134    28:    5.24233    
     29:   -2.06503    30:    1.30446    31:    8.71444    32:   -7.62949    
     33:    2.86713    34:   -1.33815    35:    8.44502    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=     1.320 Frac     0.354  h= 1.000  k=-1.000  l= 0.000
 AXIS  2 Ratio=     1.898 Frac     0.117  h= 1.000  k= 0.000  l= 0.000
 AXIS  3 Ratio=     1.044 Frac     0.528  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.74365, Max=   1.31359
;
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  27 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.
 #1(GU)   =   10.911 #2(GV)   =   -0.550 #3(GW)   =    0.011
 #4(GP)   =    3.554 #5(LX)   =    0.000 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0118 #11(H/L) =   0.0036 #12(eta) =   0.7426
 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        0.0441
_pd_proc_ls_prof_wR_expected     0.0232
_pd_proc_ls_prof_wR_factor       0.0601
_pd_proc_number_of_points        6001
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.61
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.06202
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.802
_reflns_d_resolution_low         9.253
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              11
_reflns_limit_l_min              -11
_reflns_number_total             3186
_cod_data_source_file            c6dt00734a2.cif
_cod_data_source_block           CHAREDNOH_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
2011-04-26 (69 times).

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 (90 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        781.284(12)
_cod_database_code               7702070
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000