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_7240489
_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_formula_moiety         'C4 O8 Sc, 2(O), (N)'
_chemical_formula_sum            'C4 N O10 Sc'
_chemical_formula_weight         267.00
_chemical_name_common
'catena-(ammonium bis(m2-oxalato)-scandium dihydrate)'
_space_group_crystal_system      hexagonal
_space_group_IT_number           180
_space_group_name_Hall           'P 62 2 (0 0 4)'
_space_group_name_H-M_alt        'P 62 2 2'
_symmetry_space_group_name_H-M   'P 62 2 2'
_audit_update_record
;
2019-11-04 deposited with the CCDC.	2020-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.0093(2)
_cell_length_b                   9.0093(2)
_cell_length_c                   11.2503(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      80
_cell_measurement_theta_min      4
_cell_volume                     790.82(4)
_computing_cell_refinement       'TOPAS Academic v. 6'
_computing_data_collection       'Bruker DIFFRAC.SUITE'
_computing_structure_refinement  'TOPAS Academic v. 6'
_computing_structure_solution    'TOPAS Academic v. 6'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Position Sensitive Detector'
_diffrn_detector_type            LYNXEYE
_diffrn_measurement_device_type  'Bruker D2 PHASER'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30
_diffrn_source_target            Cu
_diffrn_source_voltage           40
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.6819(1)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             396
_exptl_crystal_recrystallization_method 'accelerated ageing'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0199
_pd_meas_2theta_range_max        80.0043
_pd_meas_2theta_range_min        4.010
_pd_meas_number_of_points        3822
_pd_meas_scan_method             cont
_pd_prep_temperature             293
_pd_proc_2theta_range_inc        0.0199
_pd_proc_2theta_range_max        80
_pd_proc_2theta_range_min        9
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.051
_pd_proc_ls_prof_wR_expected     0.007
_pd_proc_ls_prof_wR_factor       0.064
_pd_proc_wavelength              1.5418
_pd_spec_mounting                ' 'packed powder pellet''
_pd_spec_mount_mode              resflection
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   9.801
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     27
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.029
_refine_ls_weighting_scheme      calc
_cod_data_source_file            d0gc00454e1.cif
_cod_data_source_block           Sc_NH4_ox2
_cod_depositor_comments
;Adding full bibliography for 7240489--7240496.cif.

 Adding full bibliography for 7240489--7240496.cif.
;
_cod_original_cell_volume        790.81(5)
_cod_original_sg_symbol_Hall     'P 62 2c (0 0 1)'
_cod_original_formula_sum        'C4 N O10 Sc1'
_cod_database_code               7240489