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_4517270
_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_moiety
'0.25(C88 H128 La8 N16 O72), 2(N), 4(H2 O), 0.5(O)'
_chemical_formula_sum            'C22 H40 La2 N6 O22.5'
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_space_group_name_Hall           '-P 4a'
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  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.5934
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_cell_volume                     3750.9(4)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      173(2)
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_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.1398
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_diffrn_reflns_limit_h_max       18
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_diffrn_reflns_limit_k_max       24
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_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.994
_diffrn_reflns_theta_min         2.952
_exptl_absorpt_coefficient_mu    2.339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90737
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_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_description       TETRAGONAL
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_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
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_refine_diff_density_min         -0.831
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_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0256P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2238
_reflns_number_total             4089
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b20184_si_003.cif
_cod_data_source_block           SAD
_cod_original_cell_volume        3750.9(5)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum        'C22 H40 La2 N6 O22.50'
_cod_database_code               4517270
_shelx_estimated_absorpt_t_max   0.955
_shelx_estimated_absorpt_t_min   0.593
_shelx_hkl_checksum              30022
_shelx_res_checksum              286
_shelx_shelxl_version_number     2018/3