Copper(I) Complex Mediated Nitric Oxide Reductive Coupling: Ligand Hydrogen Bonding Derived Proton Transfer Promotes N<sub>2</sub>O<sub>(g)</sub> Release.
Wijeratne, Gayan B.; Bhadra, Mayukh; Siegler, Maxime A.; Karlin, Kenneth D.; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b07286

data_4127318
_publ_section_title
;
 Copper(I) Complex Mediated Nitric Oxide Reductive Coupling: Ligand
 Hydrogen Bonding Derived Proton Transfer Promotes
 N<sub>2</sub>O<sub>(g)</sub> Release.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b07286
_journal_year                    2019
_chemical_formula_moiety         'C24 B F20, C20 H18 Cu F3 N5 O'
_chemical_formula_sum            'C44 H18 B Cu F23 N5 O'
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_space_group_crystal_system      monoclinic
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_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_measurement_reflns_used    13007
_cell_measurement_temperature    110(2)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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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_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       17
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_exptl_absorpt_coefficient_mu    0.659
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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Numerical absorption correction based on gaussian integration over
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_exptl_crystal_colour            red
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_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     960
_refine_ls_number_reflns         9794
_refine_ls_number_restraints     1086
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0194P)^2^+6.6798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1008
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8585
_reflns_number_total             9794
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b07286_si_004.cif
_cod_data_source_block           F3PV_tmpa_CuI_B(C6F5)4
_cod_database_code               4127318
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              36174
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