An experimental and computational study of CO<sub>2</sub> adsorption in the sodalite-type M-BTT (M = Cr, Mn, Fe, Cu) metal-organic frameworks featuring open metal sites.
Asgari, Mehrdad; Jawahery, Sudi; Bloch, Eric D.; Hudson, Matthew R.; Flacau, Roxana; Vlaisavljevich, Bess; Long, Jeffrey R.; Brown, Craig M.; Queen, Wendy L.; Chemical science 9 (2018) 4579–4588; doi:10.1039/c8sc00971f

data_1552899
_publ_section_title
;
 An experimental and computational study of CO<sub>2</sub> adsorption in
 the sodalite-type M-BTT (M = Cr, Mn, Fe, Cu) metal-organic frameworks
 featuring open metal sites.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              4579
_journal_page_last               4588
_journal_paper_doi               10.1039/c8sc00971f
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C28.51 Cl Fe5.24 N32 O4.74'
_chemical_formula_weight         1194.78
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_creation_date             2016-03-08T12:39
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2017-10-25 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            3
_cell_length_a                   18.80041(11)
_cell_length_b                   18.80041
_cell_length_c                   18.80041
_cell_measurement_temperature    100
_cell_volume                     6645.11(4)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  17-BM
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.61072
_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                     2016-03-08T12:39|FINAL|blah|17BM
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0072
_pd_meas_2theta_range_max        35.9964
_pd_meas_2theta_range_min        0.0108
_pd_meas_number_of_points        4999
_pd_phase_name
'from Z:/Users/wendyqueen/Desktop/research/Gas Storage Research/Jef'
_pd_proc_2theta_range_inc        0.0072
_pd_proc_2theta_range_max        35.99413
_pd_proc_2theta_range_min        0.00853
_pd_proc_info_datetime           2016-03-08T12:39:00
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 32 terms.
 Shifted Chebyshev function of 1st kind
      1:    7968.44     2:   -6915.90     3:    2832.16     4:   -787.614    
      5:   -192.508     6:   -155.474     7:    660.745     8:   -540.162    
      9:    127.716    10:    214.669    11:   -460.023    12:    208.526    
     13:   -16.7118    14:   -108.416    15:    80.7819    16:   -47.9302    
     17:   -9.22506    18:   -37.5550    19:    76.0069    20:   -132.787    
     21:    124.008    22:   -91.7071    23:    31.9891    24:    20.5344    
     25:   -28.0893    26:    42.7098    27:   -16.2578    28:    33.1962    
     29:   -75.9283    30:    78.3085    31:   -43.1458    32:    19.0254    
;
_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)   =  207.010 #2(GV)   =  -17.288 #3(GW)   =    3.999
 #4(GP)   =    0.897 #5(LX)   =    0.161 #6(LY)   =   22.980
 #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        0.0213
_pd_proc_ls_prof_wR_expected     0.0091
_pd_proc_ls_prof_wR_factor       0.0289
_pd_proc_number_of_points        4999
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.20
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_restraints     6
_refine_ls_R_Fsqd_factor         0.05319
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.002
_reflns_d_resolution_low         18.800
_reflns_limit_h_max              19
_reflns_limit_h_min              1
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_total             755
_cod_data_source_file            c8sc00971f3.cif
_cod_data_source_block           FINAL_publ_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (42
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (30
times).

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        6645.10(11)
_cod_database_code               1552899
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000