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_7233374
_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         '2(I), 2(C33 H49 N4 O3), C2 H6 O'
_chemical_formula_sum            'C68 H104 I2 N8 O7'
_chemical_formula_weight         1399.39
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
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_audit_creation_method
;
Olex2 1.2-dev
(compiled 2017.12.21 svn.r3473 for OlexSys, GUI svn.r5450)
;
_audit_update_record
;
2019-03-06 deposited with the CCDC.    2019-08-12 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_measurement_temperature    100
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.53
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_diffrn_ambient_temperature      100
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_Laue_measured_fraction_max 0.995
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_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            57042
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         1.978
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.7456
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_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
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_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         16335
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_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0576
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_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^)+(0.0548P)^2^+12.9049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                13979
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cp03764k3.cif
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_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.972
_shelx_estimated_absorpt_t_min   0.754