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_1552901
_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            'C33.47 H15.77 Cl Fe4.36 N32 O16.34'
_chemical_formula_weight         1406.39
_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             2016-05-25T14:04
_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                   18.8952(4)
_cell_length_b                   18.8952
_cell_length_c                   18.8952
_cell_measurement_reflns_used    660
_cell_measurement_temperature    10
_cell_measurement_theta_max      160
_cell_measurement_theta_min      4
_cell_volume                     6746.13(14)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      10
_diffrn_measurement_device_type  BT1
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.0775
_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                     2016-05-25T14:04|1P5_FINAL|wendy|bt1
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        166.25
_pd_meas_2theta_range_min        1.5
_pd_meas_number_of_points        3296
_pd_phase_name
'from Z:/queen/Desktop/1P5CO2_NIST_final/0P5CO2.EXP'
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        166.4192
_pd_proc_2theta_range_min        1.6692
_pd_proc_info_datetime           2016-05-25T14:04:12
_pd_proc_info_excluded_regions
; ?

;
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    1557.02     2:   -350.606     3:    330.706     4:   -47.1962    
      5:    193.284     6:   -72.2921     7:    129.383     8:   -50.4273    
      9:    65.6738    10:   -19.3719    11:    7.45674    12:   -16.1080    
;
_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)   =  535.109 #2(GV)   = -250.839 #3(GW)   =  123.954
 #4(GP)   =    9.454 #5(LX)   =    0.000 #6(LY)   =   16.442
 #7(S/L)  =   0.0408 #8(H/L)  =   0.0382
 #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        0.0271
_pd_proc_ls_prof_wR_expected     0.0245
_pd_proc_ls_prof_wR_factor       0.0306
_pd_proc_number_of_points        3296
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.26
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_restraints     21
_refine_ls_R_Fsqd_factor         0.06561
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.056
_reflns_d_resolution_low         18.895
_reflns_limit_h_max              18
_reflns_limit_h_min              1
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_total             660
_cod_data_source_file            c8sc00971f3.cif
_cod_data_source_block           1P5_FINAL_publ
_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 (260
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 (477
times).

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        6746.1(4)
_cod_database_code               1552901
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000