Two chelating-amino-functionalized lanthanide metal-organic frameworks for adsorption and catalysis.
Zhu, Yu; Wang, Yanmei; Liu, Pan; Xia, Changkun; Wu, Yunlong; Lu, Xiaoqing; Xie, Jimin; Dalton transactions (Cambridge, England : 2003) 44 (2015) 1955–1961; doi:10.1039/c4dt02048k

data_7033245
_publ_section_title
;
 Two chelating-amino-functionalized lanthanide metal-organic frameworks
 for adsorption and catalysis.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1955
_journal_page_last               1961
_journal_paper_doi               10.1039/c4dt02048k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C44 H43 Eu N8 O15'
_chemical_formula_weight         1075.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc11q4mj
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-17 deposited with the CCDC.
2014-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.166(3)
_cell_length_b                   34.112(7)
_cell_length_c                   10.078(2)
_cell_measurement_reflns_used    11803
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.9186
_cell_measurement_theta_min      2.6143
_cell_volume                     4526.2(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_sigmaI/netI    0.1296
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10771
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_T_max  0.7582
_exptl_absorpt_correction_T_min  0.6845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
The highly disoeder solvent region in each molecule of MOF which has been removed 
by SQUEEZE contains four water molecules. the four water molecules contain (4*10=40) 
electrons. In per unit cell, 160 electrons (40*4)is reasonable agreement with the 
171 electrons calculated from SQUEEZE.
;
_refine_diff_density_max         0.946
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.0020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3787
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1076P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1858
_refine_ls_wR_factor_ref         0.2236
_reflns_number_gt                1980
_reflns_number_total             3787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02048k2.cif
_cod_data_source_block           974597
_cod_depositor_comments
'Adding full bibliography for 7033245--7033247.cif.'
_cod_database_code               7033245