Understanding Molecular Factors That Determine Performance in the Rare Earth (TriNOx) Separations System
Cole, Bren E.; Cheisson, Thibault; Nelson, Joshua J. M.; Higgins, Robert F.; Gau, Michael R.; Carroll, Patrick J.; Schelter, Eric J.; ACS Sustainable Chemistry & Engineering  (2020) –; doi:10.1021/acssuschemeng.0c03974

data_4518067
_publ_section_title
;
 Understanding Molecular Factors That Determine Performance in the Rare
 Earth (TriNOx) Separations System
;
_journal_name_full               'ACS Sustainable Chemistry &amp; Engineering'
_journal_paper_doi               10.1021/acssuschemeng.0c03974
_journal_year                    2020
_chemical_formula_moiety         'C90 H138 N8 Nd2 O6, C H2 Cl2'
_chemical_formula_sum            'C91 H140 Cl2 N8 Nd2 O6'
_chemical_formula_weight         1801.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-05-31
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
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_cell_length_c                   23.406(2)
_cell_measurement_reflns_used    9548
_cell_measurement_temperature    100
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_cell_measurement_theta_min      3.02
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_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  MyD8Quest
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       19
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_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_min         2.896
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7039
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_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            'light blue'
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_exptl_crystal_description       prism
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     1049
_refine_ls_number_reflns         21864
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0799
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0137P)^2^+28.4018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        4752.9(7)
_cod_database_code               4518067