Halide Anion Discrimination by a Tripodal Hydroxylamine Ligand in Gas and Condensed Phases
Cheisson, Thibault; Jian, Jiwen; Su, Jing; Eaton, Teresa M.; Gau, Michael; Carroll, Patrick; Batista, Enrique R.; Yang, Ping; Gibson, John K.; Schelter, Eric J.; Physical Chemistry Chemical Physics  (2019) –; doi:10.1039/C9CP03764K

data_7233370
_publ_section_title
;
 Halide Anion Discrimination by a Tripodal Hydroxylamine Ligand in Gas and
 Condensed Phases
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/C9CP03764K
_journal_year                    2019
_chemical_formula_moiety         'Cl, C33 H49 N4 O3'
_chemical_formula_sum            'C33 H49 Cl N4 O3'
_chemical_formula_weight         585.21
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
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_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2019-03-06 deposited with the CCDC.    2019-08-12 downloaded from the CCDC.
;
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_diffrn_measured_fraction_theta_max 0.997
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_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
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_diffrn_source                   'sealed tube'
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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^)+(0.0505P)^2^+12.5843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                5242
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_reflns_threshold_expression     'I > 2\s(I)'
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