An ato-Topology Metal-Organic Framework with Large C2H2 Adsorption and C2H2/CO2 Separation Capacity
Wang, Ting; Jiang, Zhi-Jie; Wang, Ying; Wei, Rong-Jia; Zeng, Heng; Lu, Weigang; Li, Dan; Dalton Transactions  (2022) –; doi:10.1039/D2DT02968E

data_7711685
_publ_section_title
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 An ato-Topology Metal-Organic Framework with Large C2H2 Adsorption and
 C2H2/CO2 Separation Capacity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02968E
_journal_year                    2022
_chemical_formula_moiety         'C16 H10 Co N4 O4, 0.2[C4H9NO], 0.6[C2H6O]'
_chemical_formula_sum            'C18 H15.4 Co N4.2 O4.8'
_chemical_formula_weight         426.27
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-10-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-10-31 deposited with the CCDC.	2022-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   41.862(3)
_cell_length_b                   41.862(3)
_cell_length_c                   9.5888(5)
_cell_measurement_reflns_used    2072
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      62.4020
_cell_measurement_theta_min      3.6630
_cell_volume                     14552.4(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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      1.00  26.00   0.50    5.79    --    0.00 -61.00  98.00   50
  2  \w    -85.00 -60.00   0.50    5.79    --    0.00 -61.00  98.00   50
  3  \w      9.00  35.00   0.50    5.79    --    0.00  82.00-150.00   52
  4  \w     52.00 123.00   0.50   23.18    --   75.70  38.00   0.00  142
  5  \w    131.00 158.00   0.50   23.18    --   75.70  38.00   0.00   54
  6  \w    100.00 161.00   0.50   23.18    --   75.70  82.00-180.00  122
  7  \w     87.00 127.00   0.50   23.18    --   75.70  82.00-120.00   80
  8  \w      2.00  89.00   0.50   23.18    --   75.70 -38.00 105.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_unetI/netI     0.1152
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12955
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        63.249
_diffrn_reflns_theta_max         63.249
_diffrn_reflns_theta_min         3.658
_exptl_absorpt_coefficient_mu    4.356
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.876
_exptl_crystal_description       block
_exptl_crystal_F_000             3928
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         5054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0597
_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^)+(0.0852P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1682
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2984
_reflns_number_total             5054
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02968e2.cif
_cod_data_source_block           desolvated_jnu-7_100k
_cod_original_cell_volume        14553(2)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C18 H15.40 Co N4.20 O4.80'
_cod_database_code               7711685
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.812
_shelx_estimated_absorpt_t_min   0.670
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 353 electrons were 
found in a volume of 9168\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
0.2[C4H9NO], 0.6[C2H6O] per Asymmetric Unit 
which account for 454 electrons 
per unit cell.
;
_shelx_res_checksum              72088
_shelx_hkl_checksum              90480
_shelx_fab_checksum              79013
_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
;