Effect of ring rotation upon gas adsorption in SIFSIX-3-M (M = Fe, Ni) pillared square grid networks.
Elsaidi, Sameh K.; Mohamed, Mona H.; Simon, Cory M.; Braun, Efrem; Pham, Tony; Forrest, Katherine A.; Xu, Wenqian; Banerjee, Debasis; Space, Brian; Zaworotko, Michael J.; Thallapally, Praveen K.; Chemical science 8 (2017) 2373–2380; doi:10.1039/c6sc05012c

data_1553648
_publ_section_title
;
 Effect of ring rotation upon gas adsorption in SIFSIX-3-M (M = Fe, Ni)
 pillared square grid networks.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              2373
_journal_page_last               2380
_journal_paper_doi               10.1039/c6sc05012c
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C8 H8 F6 N4 Ni Si Xe0.34'
_chemical_formula_weight         406.09
_chemical_name_common            SIFSIX-3-Ni
_chemical_name_systematic        SIFSIX-3-Ni
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m m m'
_audit_creation_date             2016-04-09T10:43
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2016-11-14 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   7.0187(4)
_cell_length_b                   7.0187
_cell_length_c                   7.5098(5)
_cell_measurement_temperature    298
_cell_volume                     369.95(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_detector                 'Amorphous Si area detector'
_diffrn_detector_type            PerkinElmer
_diffrn_measurement_device_type  17-BM
_diffrn_radiation_polarisn_ratio 0.94
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72768
_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                     2016-04-09T10:43|NI_10XE_720|Wenqian_Xu|17-BM
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_number_of_points        4500
_pd_phase_name
'from C:/GSAS/MyWork/2015-1/PNNL/NiSiF6/CoSIFSIX-3.cif'
_pd_proc_info_datetime           2016-04-09T10:43:01
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 24 terms.
 Shifted Chebyshev function of 1st kind
      1:    2782.97     2:   -1742.17     3:    113.366     4:    313.919    
      5:   -681.718     6:    546.930     7:   -88.4986     8:   -145.477    
      9:    301.716    10:   -223.837    11:   -11.3371    12:    71.7336    
     13:   -130.904    14:    106.374    15:   -45.1376    16:   -17.0844    
     17:    49.4172    18:   -53.1930    19:   -8.28139    20:    19.1455    
     21:   -10.0660    22:    22.9737    23:   -43.1367    24:    11.2657    
;
_pd_proc_ls_peak_cutoff          0.00100
_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.
 #1(GU)   = 1186.360 #2(GV)   =    0.000 #3(GW)   =    7.014
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =   56.411
 #7(S/L)  =   0.0005 #8(H/L)  =   0.0005
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(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        0.0411
_pd_proc_ls_prof_wR_expected     0.0156
_pd_proc_ls_prof_wR_factor       0.0626
_pd_proc_number_of_points        4500
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   4.07
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_restraints     8
_refine_ls_R_Fsqd_factor         0.05565
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.019
_reflns_d_resolution_low         7.510
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_total             138
_cod_data_source_file            c6sc05012c2.cif
_cod_data_source_block           NI_10XE_720_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 (41 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 (59 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        369.95(5)
_cod_original_sg_symbol_H-M      'P 4/mmm'
_cod_database_code               1553648
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000