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_1553650
_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'
_chemical_formula_weight         360.95
_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             2016-04-09T10:47
_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                   6.99732(24)
_cell_length_b                   6.99732
_cell_length_c                   7.49177(27)
_cell_measurement_temperature    298
_cell_volume                     366.816(18)
_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                     2016-04-09T10:47|NI_HE_179|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           2016-04-09T10:47:38
_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:    2713.91     2:   -1784.23     3:    170.662     4:    295.011    
      5:   -802.480     6:    675.556     7:   -86.9386     8:   -211.203    
      9:    417.664    10:   -324.004    11:    49.0992    12:    99.2173    
     13:   -159.697    14:    141.309    15:   -41.4845    16:   -26.9960    
     17:    78.5553    18:   -65.1715    19:   -6.43067    20:    39.2188    
     21:   -36.5903    22:    38.4781    23:   -41.6809    24:   6.347870E-02
;
_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)   =  171.383 #2(GV)   =    0.000 #3(GW)   =    8.772
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =   56.493
 #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        0.0350
_pd_proc_ls_prof_wR_expected     0.0151
_pd_proc_ls_prof_wR_factor       0.0521
_pd_proc_number_of_points        4500
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.50
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_restraints     8
_refine_ls_R_Fsqd_factor         0.04738
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.016
_reflns_d_resolution_low         7.492
_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_HE_179_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 (51 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        366.816(32)
_cod_original_sg_symbol_H-M      'P 4/mmm'
_cod_original_formula_sum        'C8.00 H8.00 F6 N4 Ni Si'
_cod_database_code               1553650
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000