A SIFSIX-MOF constructed from a metalloligand yields enhanced stability for selective CO2 adsorption
Tous-Granados , Alberto M.; Hernandez-Maldonado, Arturo J.; Chemical Communications  (2023) –; doi:10.1039/D3CC02683C

data_7131944
_publ_section_title
;
 A SIFSIX-MOF constructed from a metalloligand yields enhanced stability
 for selective CO2 adsorption
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC02683C
_journal_year                    2023
_chemical_formula_moiety         'C40 H40 Cu3 F6 N4 O8 Si'
_chemical_formula_sum            'C40 H40 Cu3 F6 N4 O8 Si'
_chemical_formula_weight         1037.50
_chemical_name_common            SIFSIX
_chemical_name_systematic        '[Cu2(Cu(pyac)2)2(SiF6)]n'
_space_group_IT_number           3
_space_group_name_Hall           'P 2y'
_space_group_name_H-M_alt        'P 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2y'
_symmetry_space_group_name_H-M   'P 1 2 1'
_audit_creation_date             2023-05-17T10:06
_audit_creation_method           'created in GSAS-II'
_audit_update_record
;
2023-07-17 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.481
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   19.0357
_cell_length_b                   8.0591
_cell_length_c                   19.0655
_cell_measurement_temperature    298
_cell_volume                     2702.580
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_diffrn_radiation_polarisn_ratio 0.7000
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.6375
_pd_block_id
2023-05-17T10:06|CuSiF6-Cupyac2|TousA.|Rigaku-Ultima-III
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01000
_pd_meas_2theta_range_max        49.98000
_pd_meas_2theta_range_min        2.00000
_pd_phase_name                   '[Cu(Cu(pyac)2)2SiF6]'
_pd_proc_2theta_range_inc        0.01000
_pd_proc_2theta_range_max        49.97552
_pd_proc_2theta_range_min        1.99552
_pd_proc_info_datetime           2023-05-17T10:06
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;
Background function: "chebyschev-1" function with 25 terms:
    1540.595, -549.930, 48.933, -48.491, 186.962, -155.726, 114.236, 
    -182.920, 205.367, -95.779, -3.443, 24.729, 9.164, -24.075, 
    34.370, -37.760, 37.191, -14.428, -22.775, 39.819, -12.339, 
    -7.476, 20.883, -5.728, 2.960, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 12
    Coefficients:  0:0:C(2,-2) = 2.5(6); 0:0:C(2,0) = 0.37(19); 
    0:0:C(2,2) = 3.1(6); 0:0:C(4,-4) = 6.5(8); 0:0:C(4,-2) = -6.9(12); 
    0:0:C(4,0) = -0.7(3); 0:0:C(4,2) = -4.3(11); 0:0:C(4,4) = -5.7(9); 
    0:0:C(6,-6) = -4.3(9); 0:0:C(6,-4) = -6.4(18); 0:0:C(6,-2) = -7.0(15); 
    0:0:C(6,0) = 1.5(5); 0:0:C(6,2) = -4.7(14); 0:0:C(6,4) = 4.3(18); 
    0:0:C(6,6) = -2.4(11); 0:0:C(8,-8) = -4.5(17); 0:0:C(8,-6) = -1.7(19); 
    0:0:C(8,-4) = -3.3(22); 0:0:C(8,-2) = -19.2(19); 0:0:C(8,0) = 2.2(6); 
    0:0:C(8,2) = -18.3(17); 0:0:C(8,4) = 6.1(24); 0:0:C(8,6) = 8.9(17); 
    0:0:C(8,8) = 3.8(13); 0:0:C(10,-10) = -9.2(10); 0:0:C(10,-8) = 8.7(21); 
    0:0:C(10,-6) = -1.1(18); 0:0:C(10,-4) = -2.3(27); 0:0:C(10,-2) = 8.9(20); 
    0:0:C(10,0) = 2.8(6); 0:0:C(10,2) = 10.0(18); 0:0:C(10,4) = 4.1(28); 
    0:0:C(10,6) = -5.6(19); 0:0:C(10,8) = -7.5(21); 0:0:C(10,10) = 4.8(15); 
    0:0:C(12,-12) = 0.3(11); 0:0:C(12,-10) = 12.4(13); 0:0:C(12,-8) = -16.2(22); 
    0:0:C(12,-6) = -7.2(15); 0:0:C(12,-4) = 14.4(20); 0:0:C(12,-2) = 18.7(25); 
    0:0:C(12,0) = 2.5(6); 0:0:C(12,2) = 19.2(22); 0:0:C(12,4) = -5.3(22); 
    0:0:C(12,6) = -1.9(16); 0:0:C(12,8) = 10.9(21); 0:0:C(12,10) = 3.0(15); 
    0:0:C(12,12) = 3.7(11); 
;
_pd_proc_ls_profile_function
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    2.000, -2.000, 5.000, 0.000, 0.000, 0.034, 

;
_pd_proc_ls_prof_R_factor        0.10455
_pd_proc_ls_prof_wR_expected     0.02171
_pd_proc_ls_prof_wR_factor       0.15463
_pd_proc_number_of_points        4799
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   7.158
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_R_Fsqd_factor         0.78729
_refine_ls_shift/su_max          0.0000
_refine_ls_wR_factor_obs         0.15463
_reflns_d_resolution_high        1.825
_reflns_d_resolution_low         17.617
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              -10
_reflns_number_total             554
_cod_data_source_file            d3cc02683c2.cif
_cod_data_source_block           CuSiF6-Cupyac2
_cod_original_cell_volume        2702.5(8)
_cod_original_sg_symbol_H-M      'P 2'
_cod_database_code               7131944
_gsas_gsasii_version             5194
_refine_ls_r_f_factor            0.22285
_gsas_proc_ls_prof_r_b_factor    0.14905
_gsas_proc_ls_prof_wr_b_factor   0.22453