Water-Based Synthesis and Enhanced CO2 Capture Performance of Perfluorinated Cerium-Based Metal‒Organic Frameworks with UiO-66 and MIL-140 Topology
D’Amato, Roberto; Donnadio, Anna; Carta, Mariolino; Sangregorio, Claudio; Tiana, Davide; Vivani, Riccardo; Taddei, Marco; Costantino, Ferdinando; ACS Sustainable Chemistry & Engineering 7 (2018) 394–; doi:10.1021/acssuschemeng.8b03765

data_4517032
_publ_section_title
;
 Water-Based Synthesis and Enhanced CO2 Capture Performance of
 Perfluorinated Cerium-Based Metal--Organic Frameworks with UiO-66 and
 MIL-140 Topology
;
_journal_issue                   1
_journal_name_full               'ACS Sustainable Chemistry &amp; Engineering'
_journal_page_first              394
_journal_paper_doi               10.1021/acssuschemeng.8b03765
_journal_volume                  7
_journal_year                    2018
_chemical_formula_moiety         CeO(OOC-C6F4-COO)_H2O
_chemical_formula_sum            'C8 Ce F4 O6'
_chemical_formula_weight         408.19
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 96.0474(21)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   25.8200(6)
_cell_length_b                   11.60111(24)
_cell_length_c                   8.08410(18)
_cell_measurement_temperature    298
_cell_volume                     2408.04(9)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_detector                 XCelerator
_diffrn_measurement_device_type  'PanAlytical X'Pert Pro'
_diffrn_radiation_polarisn_ratio 0.7
_diffrn_radiation_probe          x-ray
_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_calc_method                  'Rietveld Refinement'
_pd_phase_name                   F4_MIL-140A(Ce)
_pd_proc_info_datetime           2018-06-11T15:40:36
_pd_proc_ls_background_function
;   GSAS Background function number 2 with 20 terms.
 Cosine Fourier series
      1:    950.155     2:    204.031     3:   -2316.03     4:    6368.24    
      5:   -9326.04     6:    11811.1     7:   -11998.0     8:    11003.0    
      9:   -8285.45    10:    5482.48    11:   -2516.04    12:    565.414    
     13:    781.877    14:   -1073.84    15:    1111.31    16:   -704.333    
     17:    448.674    18:   -174.440    19:    69.3488    20:   -5.50785    
;
_pd_proc_ls_peak_cutoff          0.00500
_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)   =    2.000 #2(GV)   =   -2.000 #3(GW)   =    1.634
 #4(GP)   =    0.100 #5(LX)   =    3.964 #6(LY)   =   10.597
 #7(S/L)  =   0.0167 #8(H/L)  =   0.0124
 #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 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0713
_pd_proc_ls_prof_wR_expected     0.0390
_pd_proc_ls_prof_wR_factor       0.0944
_refine_ls_goodness_of_fit_all   2.60
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_restraints     51
_refine_ls_R_Fsqd_factor         0.12809
_refine_ls_shift/su_max          0.10
_refine_ls_shift/su_mean         0.03
_cod_data_source_file            sc8b03765_si_002.cif
_cod_data_source_block           MIL
_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/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (65 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/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (25 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2408.04(8)
_cod_database_code               4517032
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000