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_4518075
_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         'C36 H45 F9 N4 O3'
_chemical_formula_sum            'C36 H45 F9 N4 O3'
_chemical_formula_weight         752.76
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
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_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
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_cell_length_c                   54.709(6)
_cell_measurement_reflns_used    9457
_cell_measurement_temperature    100
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_cell_measurement_theta_min      3.127
_cell_volume                     11374(2)
_computing_cell_refinement       'SAINT V8.38A (2016)'
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_computing_data_reduction        'SAINT V8.38A (2016)'
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_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -65
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
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_diffrn_reflns_theta_max         25.386
_diffrn_reflns_theta_min         3.126
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2016/2'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
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_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.559
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2330
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0787P)^2^+40.6534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                2019
_reflns_number_total             2330
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sc0c03974_si_002.cif
_cod_data_source_block           40301
_cod_original_cell_volume        11374(3)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4518075
_shelx_shelxl_version_number     2018/3