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_7127167
_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_moiety         'C2 H O4, C4 H7 N2, H2 O'
_chemical_formula_sum            'C6 H10 N2 O5'
_chemical_formula_weight         190.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2016-04-08
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2019-02-19 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.2700(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8129(2)
_cell_length_b                   10.3804(2)
_cell_length_c                   6.9487(1)
_cell_measurement_reflns_used    4353
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.63
_cell_volume                     838.42(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      172.98
_diffrn_measured_fraction_theta_full 0.9628
_diffrn_measured_fraction_theta_max 0.9616
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            21310
_diffrn_reflns_theta_full        29.8826
_diffrn_reflns_theta_max         29.88
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.5063
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             400.2908
_refine_diff_density_max         0.6045
_refine_diff_density_min         -0.5442
_refine_diff_density_rms         0.1045
_refine_ls_d_res_high            0.7133
_refine_ls_d_res_low             11.6236
_refine_ls_goodness_of_fit_ref   1.0609
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    10
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0609
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.0038
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+0.4108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1632
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                1626
_reflns_number_total             2331
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0cc02270e2.cif
_cod_data_source_block           eimox2co
_cod_depositor_comments
;
Adding full bibliography for 7127165--7127177.cif.

2025-03-31
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C12 H20 N4 O10'
_cod_original_formula_weight         380.31
_cod_original_formula_moiety         'C4 H2 O8, 2(C4 H7 N2), 2(H2 O)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        838.42(3)
_cod_database_code               7127167
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C13(H13a,H13b,H13c)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'