Strong size sieving effect in a rigid oxalate-based metal-organic framework for selective lithium extraction.
Huang, Wenhao; Chen, Zhonghang; Cheng, Peng; Shi, Wei; Chemical communications (Cambridge, England) 60 (2024) 11972–11975; doi:10.1039/d4cc04101a

data_7133705
_publ_section_title
;
 Strong size sieving effect in a rigid oxalate-based metal-organic
 framework for selective lithium extraction.
;
_journal_issue                   83
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11972
_journal_page_last               11975
_journal_paper_doi               10.1039/d4cc04101a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         '0.5(C8 Eu4 Li8 O24)'
_chemical_formula_sum            'C4 Eu2 Li4 O12'
_chemical_formula_weight         571.72
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_audit_creation_date             2024-08-11
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2024-08-11 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9539(8)
_cell_length_b                   15.2398(13)
_cell_length_c                   4.8359(4)
_cell_measurement_reflns_used    930
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3090
_cell_measurement_theta_min      2.6630
_cell_volume                     586.19(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -68.00 -35.00   0.50    2.00    --   20.00  54.00  90.00   66
  2  \w     24.00 107.00   0.50    2.00    --   20.00  54.00  90.00  166
  3  \w    -18.00   7.00   0.50    2.00    --   20.00  54.00 -30.00   50
  4  \w    -44.00 101.00   0.50    2.00    --   20.00  54.00-120.00  290
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0071021000
_diffrn_orient_matrix_UB_12      -0.0356877000
_diffrn_orient_matrix_UB_13      -0.0934298000
_diffrn_orient_matrix_UB_21      0.0293023000
_diffrn_orient_matrix_UB_22      0.0270932000
_diffrn_orient_matrix_UB_23      -0.1091943000
_diffrn_orient_matrix_UB_31      0.0838918000
_diffrn_orient_matrix_UB_32      -0.0124770000
_diffrn_orient_matrix_UB_33      0.0300432000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1184
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.476
_diffrn_reflns_theta_min         2.673
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    3.239
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.653
_refine_diff_density_min         -3.076
_refine_diff_density_rms         0.439
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         379
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0502P)^2^+26.2174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                355
_reflns_number_total             379
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc04101a2.cif
_cod_data_source_block           Li@Eu-C2O4
_cod_depositor_comments
'Adding full bibliography for 7133705--7133706.cif.'
_cod_database_code               7133705
_shelxl_version_number           2014-1
_shelx_estimated_absorpt_t_max   0.901
_shelx_estimated_absorpt_t_min   0.076
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Restrained distances
 O0AA-Li3
 1.92 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within -2.5A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O002) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.016
Uanis(Li3) \\sim Ueq: with sigma of 0.007 and sigma for terminal atoms of 0.014
3. Others
 Fixed Sof: O0AA(0.25) Li3(0.4375) C2(0.25) Li1(0.0625)
4.a Riding coordinates:
 O0AA(Li3)
;
_shelx_res_checksum              50454
_shelx_hkl_checksum              30565
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.116
_oxdiff_exptl_absorpt_empirical_full_min 0.727