Enhancement of adsorption selectivity for MOFs under mild activation and regeneration conditions
Zheng Niu; Sheng Fang; Jian-Gong Ma; Xiao-Ping Zhang; Peng Cheng; Chem.Commun. 50 (2014) 7797–; doi:10.1039/C4CC00426D

data_7115264
_publ_section_title
;
 Enhancement of adsorption selectivity for MOFs under mild activation and
 regeneration conditions
;
_journal_name_full               Chem.Commun.
_journal_page_first              7797
_journal_paper_doi               10.1039/C4CC00426D
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'2(C47 H53 Eu2 Mn4 N6 O44), 8.33(H2 O), C O H4'
_chemical_formula_sum            'C95 H126.65 Eu4 Mn8 N12 O97.33'
_chemical_formula_weight         4041.34
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.343(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   8.9103(3)
_cell_length_b                   24.1109(8)
_cell_length_c                   17.3062(6)
_cell_measurement_reflns_used    4840
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      28.9029
_cell_measurement_theta_min      2.3741
_cell_volume                     3678.6(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0243691000
_diffrn_orient_matrix_UB_12      -0.0139931000
_diffrn_orient_matrix_UB_13      -0.0356801000
_diffrn_orient_matrix_UB_21      -0.0202641000
_diffrn_orient_matrix_UB_22      -0.0234501000
_diffrn_orient_matrix_UB_23      0.0210503000
_diffrn_orient_matrix_UB_31      -0.0738726000
_diffrn_orient_matrix_UB_32      0.0109931000
_diffrn_orient_matrix_UB_33      -0.0005194000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13280
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_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.38
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.455
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.36.21
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboidal
_exptl_crystal_F_000             1991
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.995
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         6491
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+17.7693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                4908
_reflns_number_total             6491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00426d2.cif
_cod_data_source_block           3
_cod_database_code               7115264
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32