Intramolecular Hydrogen Bonding Enhances Stability and Reactivity of Mononuclear Cupric Superoxide Complexes.
Bhadra, Mayukh; Lee, Jung Yoon C.; Cowley, Ryan E.; Kim, Sunghee; Siegler, Maxime A.; Solomon, Edward I.; Karlin, Kenneth D.; Journal of the American Chemical Society 140 (2018) 9042–9045; doi:10.1021/jacs.8b04671

data_4132527
_publ_section_title
;
 Intramolecular Hydrogen Bonding Enhances Stability and Reactivity of
 Mononuclear Cupric Superoxide Complexes.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9042
_journal_page_last               9045
_journal_paper_doi               10.1021/jacs.8b04671
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C28 H26 Cl Cu F5 N5 O5, Cl O4'
_chemical_formula_sum            'C28 H26 Cl2 Cu F5 N5 O9'
_chemical_formula_weight         805.98
_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'
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_cell_length_c                   15.22292(19)
_cell_measurement_reflns_used    14314
_cell_measurement_temperature    110(2)
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_cell_measurement_theta_min      3.97
_cell_volume                     3184.78(6)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
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_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         71.892
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.681
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_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
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_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0369P)^2^+2.3742P]
 where P=(Fo^2^+2Fc^2^)/3
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0737
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5812
_reflns_number_total             6240
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           F5BACu_II_CH3COCH3_OClO3_ClO4
_cod_original_sg_symbol_H-M      'P 21/c'
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_shelxl_version_number           2013-2
_shelx_res_checksum              1959
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