Solvent-free ageing reactions of rare earth element oxides: from geomimetic synthesis of new metal‒organic materials towards a simple, environmentally friendly separation of scandium
Huskić, Igor; Arhangelskis, Mihails; Friščić, Tomislav; Green Chemistry 22 (2020) 4364–4375; doi:10.1039/D0GC00454E

data_7240496
_publ_section_title
;
 Solvent-free ageing reactions of rare earth element oxides: from
 geomimetic synthesis of new metal--organic materials towards a simple,
 environmentally friendly separation of scandium
;
_journal_issue                   13
_journal_name_full               'Green Chemistry'
_journal_page_first              4364
_journal_page_last               4375
_journal_paper_doi               10.1039/D0GC00454E
_journal_volume                  22
_journal_year                    2020
_chemical_compound_source        synthetic
_chemical_formula_moiety         '3K+, [ScC6O12]3-, 2[H2O]'
_chemical_formula_sum            'C6 H8 K3 O16 Sc'
_chemical_formula_weight         498.38
_chemical_name_systematic        'Potassium scandium oxalate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-04 deposited with the CCDC.	2020-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_reflns_used    19621
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.006
_cell_measurement_theta_min      5.005
_cell_volume                     1532.02(19)
_computing_cell_refinement       'SAINT V8.35A, Bruker-AXS'
_computing_data_collection       'APEX 2, Bruker-AXS'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker PHOTON 100 CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18855
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         2.687
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    1.385
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1, G. Sheldrick'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_description       'monoclinic block'
_exptl_crystal_F_000             1000
_exptl_crystal_recrystallization_method water
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0180
_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^)+(0.0254P)^2^+1.5421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1719
_reflns_number_total             1741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0gc00454e1.cif
_cod_data_source_block           K3ScOx3
_cod_depositor_comments
;Adding full bibliography for 7240489--7240496.cif.

 Adding full bibliography for 7240489--7240496.cif.
;
_cod_original_sg_symbol_Hall     '-C 2yn'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7240496
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              65835