Copper Dioxygen Adducts: Formation of Bis(μ-oxo)dicopper(III) versus (μ-1,2)Peroxodicopper(II) Complexes with Small Changes in One Pyridyl-Ligand Substituent
Debabrata Maiti; Julia S. Woertink; Amy A. Narducci Sarjeant; Edward I. Solomon; Kenneth D. Karlin; Inorganic Chemistry 47 (2008) 3787–3800; doi:10.1021/ic702437c

data_4304851
_publ_section_title
;
Copper Dioxygen Adducts: Formation of Bis(\m-oxo)dicopper(III) versus
(\m-1,2)Peroxodicopper(II) Complexes with Small Changes in One
Pyridyl-Ligand Substituent
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3787
_journal_page_last               3800
_journal_paper_doi               10.1021/ic702437c
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C32 H31 Cl Cu N5,  C24 B F20'
_chemical_formula_sum            'C56 H31 B Cl Cu F20 N5'
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_chemical_name_systematic
; 
 ? 
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'Tue Jan 23 16:43:26 2007'
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_cell_length_b                   13.9840(12)
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_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
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_computing_structure_solution    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
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_diffrn_measurement_details      'see scan set'
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_diffrn_reflns_limit_h_max       16
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_diffrn_standards_interval_count 2
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_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.971
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;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
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    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.5829
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_exptl_crystal_size_min          0.0644
_refine_diff_density_max         0.828
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     757
_refine_ls_number_reflns         11390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+4.2049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                8355
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_cod_data_source_file            ic702437c-file002.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_cell_measurement_resolution_max 0.70
_jhu_your_name_here              'Dr. Amy A Sarjeant'
_jhu_your_lab_here               'NCB 240'
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_jhu_institutional_source        'Karlin Lab'
_jhu_submitting_scientist        'Deb Maiti'
_jhu_scientist_phone             x6-6557
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_jhu_identifying_number          x0335
_jhu_xray_labbook                II-52
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_jhu_crystalization_solvent      'Tetrahydrofuran, Me-THF'
_jhu_crystalization_method
;
;
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              2