3D Porous Metal‒Organic Framework for Selective Adsorption of Methane over Dinitrogen under Ambient Pressure
Kivi, Charlie Eric William; Gelfand, Benjamin Sidney; Dureckova, Hana; Ho, Ha T. K.; Ma, Cindy; Shimizu, George K. H.; Woo, Tom; Song, Datong; Chemical Communications  (2018) –; doi:10.1039/C8CC07756H

data_7122607
_publ_section_title
;
 3D Porous Metal--Organic Framework for Selective Adsorption of Methane
 over Dinitrogen under Ambient Pressure
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC07756H
_journal_year                    2018
_chemical_formula_sum            'C208 H224 N64 Ni16 O64'
_chemical_formula_weight         5583.86
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-09-20 deposited with the CCDC.
2018-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   19.5487(6)
_cell_length_b                   19.5487(6)
_cell_length_c                   29.8878(16)
_cell_measurement_reflns_used    120549
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      67.469
_cell_measurement_theta_min      2.701
_cell_volume                     11421.7(8)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruke Kappa Apex Duo'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            120549
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.469
_diffrn_reflns_theta_max         67.469
_diffrn_reflns_theta_min         2.701
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.6144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.812
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         5106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.1251
_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^)+240.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2796
_refine_ls_wR_factor_ref         0.2906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4311
_reflns_number_total             5106
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc07756h2.cif
_cod_data_source_block           ceknimof_sq
_cod_original_cell_volume        11421.7(9)
_cod_database_code               7122607
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.810
_shelx_estimated_absorpt_t_max   0.835
_shelx_res_checksum              31463
_shelx_hkl_checksum              88245
_shelx_fab_checksum              78724