Metal-organic frameworks with double channels for rapid and reversible adsorption of 1,2-ethylenediamine and gases.
Chen, Mao-Long; Feng, Yan-Ying; Wang, Si-Yuan; Cheng, Yuihui; Zhou, Zhao-Hui; ACS applied materials & interfaces  (2019) –; doi:10.1021/acsami.9b20184

data_4517268
_publ_section_title
;
 Metal-organic frameworks with double channels for rapid and reversible
 adsorption of 1,2-ethylenediamine and gases.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.9b20184
_journal_year                    2019
_chemical_formula_sum            'C24 H40 La2 N6 O23'
_chemical_formula_weight         1058.44
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4984(3)
_cell_length_b                   19.4984(3)
_cell_length_c                   9.9326(5)
_cell_measurement_reflns_used    4030
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.9790
_cell_measurement_theta_min      3.8700
_cell_volume                     3776.3(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            30980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.487
_diffrn_reflns_theta_min         2.928
_exptl_absorpt_coefficient_mu    2.327
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_description       TETRAGONAL
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.552
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3918
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0292P)^2^+30.5786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3124
_reflns_number_total             3918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b20184_si_002.cif
_cod_data_source_block           SAD
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               4517268
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.653
_shelx_estimated_absorpt_t_max   0.653
_shelx_res_checksum              85501
_shelx_hkl_checksum              71205