Critical Aspects of Heme-Peroxo-Cu Complex Structure and Nature of Proton Source Dictate Metal-Operoxo Breakage versus Reductive O-O Cleavage Chemistry.
Adam, Suzanne M.; Garcia-Bosch, Isaac; Schaefer, Andrew W.; Sharma, Savita K.; Siegler, Maxime A.; Solomon, Edward I.; Karlin, Kenneth D.; Journal of the American Chemical Society 139 (2017) 472–481; doi:10.1021/jacs.6b11322

data_4125632
_publ_section_title
;
 Critical Aspects of Heme-Peroxo-Cu Complex Structure and Nature of Proton
 Source Dictate Metal-Operoxo Breakage versus Reductive O-O Cleavage
 Chemistry.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              472
_journal_page_last               481
_journal_paper_doi               10.1021/jacs.6b11322
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C24 B F20, C30 H48 Cu N4'
_chemical_formula_sum            'C54 H48 B Cu F20 N4'
_chemical_formula_weight         1207.31
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_cell_measurement_reflns_used    15735
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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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_computing_data_collection
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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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_computing_data_reduction
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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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_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
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_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
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_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0280
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         71.886
_diffrn_reflns_theta_min         3.395
_exptl_absorpt_coefficient_mu    1.628
_exptl_absorpt_correction_T_max  0.898
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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            colorless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       lath
_exptl_crystal_F_000             2456
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_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         10135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0370P)^2^+3.2260P]
 where P=(Fo^2^+2Fc^2^)/3
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8605
_reflns_number_total             10135
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b11322_si_002.cif
_cod_data_source_block           (DCHIm)2(CuI)
_cod_database_code               4125632
_shelxl_version_number           2013-2
_shelx_res_checksum              38688
_shelx_hkl_checksum              45320