A Robust Hydrogen-Bonded Metal‒Organic Framework with Enhanced Ethane Uptake and Selectivity
Kang, Minjung; Kang, Dong Won; Choe, Jong Hyeak; Kim, Hyojin; Kim, Dae Won; Park, Hyein; Hong, Chang Seop; Chemistry of Materials  (2021) –; doi:10.1021/acs.chemmater.1c01892

data_4004010
_publ_section_title
;
 A Robust Hydrogen-Bonded Metal--Organic Framework with Enhanced Ethane
 Uptake and Selectivity
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.1c01892
_journal_year                    2021
_chemical_formula_moiety         'C12 H10 Co N4 O4'
_chemical_formula_sum            'C12 H10 Co N4 O4'
_chemical_formula_weight         333.17
_space_group_crystal_system      orthorhombic
_space_group_IT_number           34
_space_group_name_Hall           'P 2 -2n'
_space_group_name_H-M_alt        'P n n 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.200(2)
_cell_length_b                   6.7830(14)
_cell_length_c                   10.707(2)
_cell_measurement_reflns_used    24585
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.080
_cell_measurement_theta_min      0.372
_cell_volume                     886.0(3)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.1098
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12719
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         36.472
_diffrn_reflns_theta_min         2.493
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.034
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.018
_refine_diff_density_max         1.276
_refine_diff_density_min         -2.016
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Flack x determined using 1469 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.070(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.729
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         4154
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.729
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1969P)^2^+0.1685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.1895
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                3581
_reflns_number_total             4154
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c01892_si_002.cif
_cod_data_source_block           Co(IN)2-NH2
_cod_database_code               4004010
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              16298
_shelx_hkl_checksum              20800
_shelx_fab_checksum              47355