Rationally designed rare earth separation by selective oxalate solubilization.
Prodius, Denis; Klocke, Matthew; Smetana, Volodymyr; Alammar, Tarek; Perez Garcia, Marilu; Windus, Theresa L.; Nlebedim, Ikenna C.; Mudring, Anja-Verena; Chemical communications (Cambridge, England) 56 (2020) 11386–11389; doi:10.1039/d0cc02270e

data_7127171
_publ_section_title
;
 Rationally designed rare earth separation by selective oxalate
 solubilization.
;
_journal_issue                   77
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11386
_journal_page_last               11389
_journal_paper_doi               10.1039/d0cc02270e
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C27 H48 N4 O19 Tm'
_chemical_formula_weight         901.62
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-02-19 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                63.692(6)
_cell_angle_beta                 79.555(10)
_cell_angle_gamma                74.701(7)
_cell_formula_units_Z            2
_cell_length_a                   11.897(7)
_cell_length_b                   12.988(8)
_cell_length_c                   14.598(11)
_cell_measurement_reflns_used    44446
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.45
_cell_measurement_theta_min      1.78
_cell_volume                     1945(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.750
_diffrn_measurement_device_type  'Bruker CCD'
_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  0.0355
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.750
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44446
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.750
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.448
_diffrn_reflns_theta_min         1.780
_exptl_absorpt_coefficient_mu    2.359
_exptl_absorpt_correction_T_max  0.29
_exptl_absorpt_correction_T_min  0.23
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             918
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         10502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1229
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8706
_reflns_number_total             10502
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02270e2.cif
_cod_data_source_block           23
_cod_depositor_comments
'Adding full bibliography for 7127165--7127177.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7127171
_shelx_res_checksum              22620
_shelx_hkl_checksum              24279