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_4519215
_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         'C24  H18  N2  O8  S2, (H2 O)1.25'
_chemical_formula_sum            'C24 H20.5 N2 O9.25 S2'
_chemical_formula_weight         549.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'direct - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_audit_creation_date             2020-12-04T15:27:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 91.439(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   28.383(5)
_cell_length_b                   7.780(5)
_cell_length_c                   10.692(5)
_cell_measurement_reflns_used    2920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.6180
_cell_measurement_theta_min      4.6560
_cell_measurement_wavelength     1.54184
_cell_volume                     2360.3(19)
_computing_data_collection
;
CrysAlis CCD 1.171 (Oxford Diffraction Ltd, 2006
;
_computing_data_reduction
;
CrysAlis RED 1.171, Oxford Diffraction Ltd
;
_computing_molecular_graphics    'ORTEP for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR2014 (Burla et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type
;
Oxford Diffraction XcaliburPX diffractometer
;
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0975
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8500
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.344
_diffrn_reflns_theta_min         4.675
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75115
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+3.5543P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2843
_reflns_number_total             4430
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c21437_si_002.cif
_cod_data_source_block           HPhTz
_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      'P 21/c'
_cod_database_code               4519215
_exptl_absorpt_special_details   none
_shelx_shelxl_version_number     2018/3