Temperature-Dependent Nitrous Oxide/Carbon Dioxide Preferential Adsorption in a Thiazolium-Functionalized NU-1000 Metal-Organic Framework.
Mercuri, Giorgio; Moroni, Marco; Galli, Simona; Tuci, Giulia; Giambastiani, Giuliano; Yan, Tongan; Liu, Dahuan; Rossin, Andrea; ACS applied materials & interfaces 13 (2021) 58982–58993; doi:10.1021/acsami.1c21437

data_4519214
_publ_section_title
;
 Temperature-Dependent Nitrous Oxide/Carbon Dioxide Preferential
 Adsorption in a Thiazolium-Functionalized NU-1000 Metal-Organic
 Framework.
;
_journal_issue                   49
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              58982
_journal_page_last               58993
_journal_paper_doi               10.1021/acsami.1c21437
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C100 H52 N1 O38.4 S1 Zr6 Br1'
_chemical_formula_structural
;
[Zr6 O4 (OH)6 (H2O)2 (C44H22O8)2 (C12H8NO4S) Br] 6.4 (H2O)
;
_chemical_formula_sum            'C100 H52 Br N O38.4 S Zr6'
_chemical_formula_weight         2541.18
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   39.602(2)
_cell_length_b                   39.602(2)
_cell_length_c                   16.440(1)
_cell_measurement_temperature    298
_cell_volume                     22329(2)
_computing_cell_refinement       'TOPAS-R V3'
_computing_data_collection       'Bruker XRD Commander'
_computing_publication_material
;? pd_proc_ls_special_details         
    
    The crystallographically independent portion of the tetrapyrene-based
    ligand was described, through the z-matrix formalism, by the rigid body:
	
	r1 1.39 (fixed)
	r2 0.95 (fixed)
	r3 1.50 (fixed) 
	r4 1.25 (fixed) 
	r5 1.50 (fixed) 
	r6 1.50 (fixed) 
	r7 1.35 (fixed) 
	r8 1.70 (fixed) 
	
	a1 120.0 (fixed)
	a2 109.5 (fixed)
	a3 113.0 (fixed)
	a4 112.0 (fixed)
	a5 123.0 (fixed)
	a6 180.0 (fixed)
	
	tors1   0 (fixed)
	tors2 180 (fixed) 
	tors3  90 (fixed)
	tors4  30 (fixed)
	tors5 150 (fixed)
	
	z_matrix Ya
	z_matrix C1a  Ya   =r1/2;
	z_matrix C2a  C1a  =r1;  Ya  =a1;
	z_matrix C3a  C2a  =r1;  C1a =a1; Ya  =tors2;
	z_matrix C4a  C3a  =r3;  C2a =a1; C1a =tors2;
	z_matrix C5a  C4a  =r1;  C3a =a1; C2a =tors2;
	z_matrix C6a  C4a  =r1;  C3a =a1; C2a =tors1;
	z_matrix C7a  C6a  =r1;  C4a =a1; C3a =tors2;
	z_matrix C8a  C7a  =r1;  C6a =a1; C4a =tors1;
	z_matrix C9a  C8a  =r1;  C7a =a1; C6a =tors1;
	z_matrix C10a C3a  =r1;  C2a =a1; C1a =tors1;
	z_matrix C11a C2a  =r1;  C1a =a1; Ya  =tors1;
	z_matrix C12a C8a  =r3;  C7a =a1; C6a =tors2;
	z_matrix O5a  C12a =r4;  C8a =a1; C7a =tors1;
	z_matrix O6a  C12a =r4;  C8a =a1; C7a =tors2;
	z_matrix H1a  C10a =r2;  C3a =a1; C2a =tors2;
	z_matrix H2a  C11a =r2;  C2a =a1; C1a =tors2;
	z_matrix H3a  C6a  =r2;  C4a =a1; C3a =tors1;
	z_matrix H4a  C7a  =r2;  C6a =a1; C4a =tors2;
	z_matrix H5a  C9a  =r2;  C8a =a1; C7a =tors2;
	z_matrix H6a  C5a  =r2;  C4a =a1; C3a =tors1;
	
    Rotation about the C4a-C3a single bond: 53.1(7)
    
    Rotation of the rigid body about the 
    crystallographic axes a, b, c:   0,  0,  -60 
    
    Position of the center of mass Ya: 0.5, 0.25, 0.5
    
    The thiazolium-based ligand was described, through 
    the z-matrix formalism, by the rigid body:
    
    z_matrix Yb
	z_matrix C1b  Yb   =r4/2;
	z_matrix C2b  C1b  =r3;   Yb   =a6;
	z_matrix C3b  C2b  =r1;   C1b  =a1; Yb   =tors1;
	z_matrix C4b  C3b  =r1;   C2b  =a1; C1b  =tors2;
	z_matrix C5b  C4b  =r1;   C3b  =a1; C2b  =tors1;
	z_matrix C6b  C5b  =r1;   C4b  =a1; C3b  =tors1;
	z_matrix C7b  C6b  =r1;   C5b  =a1; C4b  =tors1;
	z_matrix C8b  C5b  =r5;   C4b  =a1; C3b  =tors2;
	z_matrix N1b  C8b  =r6;   C5b  =a2; C4b  =tors3;
	z_matrix C9b  N1b  =r7;   C8b  =a1; C5b  =tors2;
	z_matrix C10b C9b  =r7;   N1b  =a3; C8b  =tors2;
	z_matrix C11b N1b  =r7;   C9b  =a3; C10b =tors1;
	z_matrix S1b  C11b =r8;   N1b  =a4; C9b  =tors1;
	z_matrix O1b  C1b  =r4;   C2b  =a1; C3b  =tors1;
	z_matrix O2b  C1b  =r4;   C2b  =a1; C3b  =tors2;
	z_matrix C12b C10b =r3;   S1b  =a5; C11b =tors2;
	z_matrix O3b  C12b =r4;   C10b =a1; S1b  =tors1;
	z_matrix O4b  C12b =r4;   C10b =a1; S1b  =tors2;
	z_matrix H1b  C3b  =r2;   C2b  =a1; C1b  =tors1;
	z_matrix H2b  C4b  =r2;   C3b  =a1; C2b  =tors2;
	z_matrix H3b  C6b  =r2;   C5b  =a1; C8b  =tors1;
	z_matrix H4b  C7b  =r2;   C2b  =a1; C1b  =tors1;
	z_matrix H5b  C8b  =r2;   C5b  =a2; C6b  =tors4;
	z_matrix H6b  C8b  =r2;   C5b  =a2; C6b  =tors5;
	z_matrix H7b  C11b =r2;   N1b  =a5; C8b  =tors1;
	z_matrix H8b  C9b  =r2;   N1b  =a5; C8b  =tors1;
	
    
    Rotation about the C1b-C2b bond: -24(1)
    Rotation about the C10b-C12b bond: -34(1)
    Rotation about the N1b-C8b bond: 112(2)
    Rotation about the C5b-C8b bond: 60(1)
    Rotation about the N1b-C10b vector: 48(3)
    Rotation about the C2b-C5b vector: 105(5)
    
    Rotation of the rigid body about the 
    crystallographic axes a, b, c:   225.3(7),  -336(1),  -116(2) 
    
    Position of the center of mass Yb: 0.5, 0.5, -0.232(5)
;
_computing_structure_refinement  'TOPAS-R V3'
_computing_structure_solution    'TOPAS-R V3'
_diffrn_ambient_temperature      298
_diffrn_detector_type            'Bruker Lynxeye linear PSD'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'Nickel filter'
_diffrn_radiation_wavelength     'CuK\a~1~ 1.54056 CuK\a~2~ 1.54439'
_diffrn_source_target            Cu
_diffrn_source_type              'sealed X-ray tube'
_exptl_crystal_density_diffrn    0.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3771.8
_pd_char_colour                  yellow
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        105.0
_pd_meas_2theta_range_min        2.0
_pd_meas_number_of_points        5151
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        105.0
_pd_proc_2theta_range_min        2.0
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.053
_pd_proc_ls_prof_wR_expected     0.008
_pd_proc_ls_prof_wR_factor       0.075
_pd_spec_mounting
;
 packed powder pellet
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              10
_pd_spec_size_equat              10
_pd_spec_size_thick              0.2
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     45
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            am1c21437_si_003.cif
_cod_data_source_block
;
;
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      P6/mmm
_cod_original_formula_sum        'C100 H52 N1 O38.4 S1 Zr6 Br1'
_cod_database_code               4519214