Lanthanide separation using size-selective crystallization of Ln-MOFs
Luo, Feng; Gao, Heng Ya; Peng, Wenli; Meng, PanPan; Feng, Xuefeng; Li, Jianqiang; Wu, HuiQiong; Yan, Chang Sheng; Xiaong, Yang Yang; Chem. Commun.  (2017) –; doi:10.1039/C7CC01898C

data_7120033
_publ_section_title
;
 Lanthanide separation using size-selective crystallization of Ln-MOFs
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC01898C
_journal_year                    2017
_chemical_formula_sum            'C96 H100 Cu6 P6 S6 Sn2'
_chemical_formula_weight         2250.55
_chemical_name_systematic
; 
 ? 
;
_chemical_properties_physical
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-03-10 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                108.741(3)
_cell_angle_beta                 108.982(3)
_cell_angle_gamma                100.892(3)
_cell_formula_units_Z            1
_cell_length_a                   12.7240(5)
_cell_length_b                   14.5250(6)
_cell_length_c                   15.2610(6)
_cell_measurement_reflns_used    29906
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.37
_cell_volume                     2386.22(19)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22216
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.719
_diffrn_reflns_theta_min         2.434
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    2.100
_exptl_absorpt_correction_T_max  0.6353
_exptl_absorpt_correction_T_min  0.3562
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XRED32
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       'rhombic blocks'
_exptl_crystal_F_000             1136
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.963
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         9974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0473P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0684
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8617
_reflns_number_total             9974
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc01898c2.cif
_cod_data_source_block           P-1
_cod_original_cell_volume        2386.21(18)
_cod_database_code               7120033
_shelxl_version_number           2014-3
_shelx_res_checksum              3464