Functionalization of benzothiadiazole in magnesium-based metal-organic framework for C<sub>2</sub>H<sub>2</sub>/CO<sub>2</sub> separation.
Sun, Haiyi; Liu, Yunlei; Sun, Meng; Gao, Fei; Feng, Xueying; Xu, Mingming; Wang, Xiaokang; Dalton transactions (Cambridge, England : 2003) 55 (2026) 2036–2040; doi:10.1039/d5dt02980e

data_7720419
_publ_section_title
;
 Functionalization of benzothiadiazole in magnesium-based metal-organic
 framework for C<sub>2</sub>H<sub>2</sub>/CO<sub>2</sub> separation.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2036
_journal_page_last               2040
_journal_paper_doi               10.1039/d5dt02980e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C16 H4 Mg2 N4 O8 S2, 2.5[C3H7NO]'
_chemical_formula_sum            'C23.5 H21.5 Mg2 N6.5 O10.5 S2'
_chemical_formula_weight         675.71
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-11-28
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-11-28 deposited with the CCDC.	2026-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.58922(16)
_cell_length_b                   19.58922(16)
_cell_length_c                   14.53473(18)
_cell_measurement_reflns_used    5853
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.4270
_cell_measurement_theta_min      4.5090
_cell_volume                     5577.52(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -25.00   4.00   1.00    2.50    --    0.00 -57.00 -90.00   29
  2  \w     32.00  66.00   1.00    2.50    --    0.00  57.00-120.00   34
  3  \w     36.00 122.00   1.00   10.00    --   53.63  57.00 120.00   86
  4  \w     15.00  40.00   1.00   10.00    --   53.63  19.00  60.00   25
  5  \w     98.00 125.00   1.00   10.00    --   53.63  19.00  60.00   27
  6  \w     44.00  74.00   1.00   10.00    --   53.63 -57.00-120.00   30
  7  \w     38.00 101.00   1.00   10.00    --  107.26-111.00 -60.00   63
  8  \w     35.00 106.00   1.00   10.00    --  107.26-111.00-150.00   71
  9  \w     80.00 106.00   1.00   10.00    --  107.26-111.00  90.00   26
 10  \w     44.00  70.00   1.00   10.00    --  107.26-111.00  90.00   26
 11  \w    103.00 176.00   1.00   10.00    --  107.26 111.00-150.00   73
 12  \w     46.00  72.00   1.00   10.00    --  107.26-111.00  30.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0313148000
_diffrn_orient_matrix_UB_12      0.0635100000
_diffrn_orient_matrix_UB_13      -0.0462085000
_diffrn_orient_matrix_UB_21      0.0285996000
_diffrn_orient_matrix_UB_22      -0.0233019000
_diffrn_orient_matrix_UB_23      -0.0935201000
_diffrn_orient_matrix_UB_31      -0.0662400000
_diffrn_orient_matrix_UB_32      -0.0401254000
_diffrn_orient_matrix_UB_33      -0.0186305000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11861
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.673
_diffrn_reflns_theta_min         3.787
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.812
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'brownish red'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 1912 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.029(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+1.1730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0948
_reflns_Friedel_coverage         0.713
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                4836
_reflns_number_total             5201
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02980e2.cif
_cod_data_source_block           UPC-116
_cod_original_cell_volume        5577.52(11)
_cod_original_formula_sum        'C23.50 H21.50 Mg2 N6.50 O10.50 S2'
_cod_database_code               7720419
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N Mg'
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C10(H10), C14(H14)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 784 electrons were 
found in a volume of 2540\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
2.5[C3H7NO] per Asymmetric Unit 
which account for 800 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              9122
_shelx_hkl_checksum              17658
_shelx_fab_checksum              82926
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.186
_oxdiff_exptl_absorpt_empirical_full_min 0.895