Two amino-functionalized metal-organic frameworks with different topologies for C<sub>2</sub>H<sub>2</sub>/C<sub>2</sub>H<sub>4</sub> separation.
Li, Yue; Xu, Mingming; Liu, Hongyan; Wang, Xiaokang; Wang, Yutong; Sun, Meng; Fan, Weidong; Sun, Daofeng; Dalton transactions (Cambridge, England : 2003) 53 (2024) 18094–18098; doi:10.1039/d4dt02592j

data_7717426
_publ_section_title
;
 Two amino-functionalized metal-organic frameworks with different
 topologies for C<sub>2</sub>H<sub>2</sub>/C<sub>2</sub>H<sub>4</sub>
 separation.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18094
_journal_page_last               18098
_journal_paper_doi               10.1039/d4dt02592j
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C9.5 H6 Mn0.5 N O1.833'
_chemical_formula_sum            'C9.5 H6 Mn0.5 N O1.83'
_chemical_formula_weight         190.96
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-07-13
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-08-04 deposited with the CCDC.	2024-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   13.1365(6)
_cell_length_b                   13.1365(6)
_cell_length_c                   17.7462(3)
_cell_measurement_reflns_used    1713
_cell_measurement_temperature    294.9(4)
_cell_measurement_theta_max      68.3100
_cell_measurement_theta_min      4.6020
_cell_volume                     2652.13(18)
_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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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    -22.00  69.00   1.00   10.80    --    0.00  57.00-180.00   91
  2  \w    -12.00  37.00   1.00   10.80    --    0.00 -87.00 -78.00   49
  3  \w     23.00  65.00   1.00   20.00    --   53.63-125.00 -30.00   42
  4  \w     36.00 123.00   1.00   20.00    --   53.63  57.00 -90.00   87
  5  \w     -4.00  61.00   1.00   20.00    --   53.63 -57.00  90.00   65
  6  \w     84.00 168.00   1.00   40.00    --  107.26  63.00 -60.00   84
  7  \w     83.00 166.00   1.00   40.00    --  107.26  63.00 -90.00   83
  8  \w    110.00 167.00   1.00   40.00    --  107.26 111.00 120.00   57
  9  \w     41.00 120.00   1.00   40.00    --  107.26 -77.00   0.00   79
;
_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      -0.0720725000
_diffrn_orient_matrix_UB_12      -0.0457390000
_diffrn_orient_matrix_UB_13      -0.0731642000
_diffrn_orient_matrix_UB_21      -0.0460152000
_diffrn_orient_matrix_UB_22      -0.1273255000
_diffrn_orient_matrix_UB_23      0.0263055000
_diffrn_orient_matrix_UB_31      -0.1049899000
_diffrn_orient_matrix_UB_32      0.0001526000
_diffrn_orient_matrix_UB_33      0.0386644000
_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  0.0479
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6261
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.558
_diffrn_reflns_theta_min         3.886
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.284
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40541
_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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       block
_exptl_crystal_F_000             1166
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Flack x determined using 366 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1649
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1527P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2258
_reflns_Friedel_coverage         0.651
_reflns_Friedel_fraction_full    0.884
_reflns_Friedel_fraction_max     0.854
_reflns_number_gt                1260
_reflns_number_total             1649
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02592j2.cif
_cod_data_source_block           ly-789-2
_cod_depositor_comments
'Adding full bibliography for 7717425--7717426.cif.'
_cod_original_cell_volume        2652.1(3)
_cod_original_formula_sum        'C9.50 H6 Mn0.50 N O1.83'
_cod_database_code               7717426
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'C H O N Mn'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: H2A(0.5) H2B(0.5) O2(0.66667)
4.a Rotating group:
 N2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C5(H5), C9(H9), C8(H8)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              58118
_shelx_hkl_checksum              16991
_shelx_fab_checksum              59665
_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 1.747
_oxdiff_exptl_absorpt_empirical_full_min 0.454