Copper−Dioxygen Adducts and the Side-on Peroxo Dicopper(II)/Bis(μ-oxo) Dicopper(III) Equilibrium: Significant Ligand Electronic Effects
Hatcher, Lanying Q.; Vance, Michael A.; Narducci Sarjeant, Amy A.; Solomon, Edward I.; Karlin, Kenneth D.; Inorganic Chemistry 45 (2006) 3004–3013; doi:10.1021/ic052185m

data_4332109
_publ_section_title
;
 Copper&#x2212;Dioxygen Adducts and the Side-on Peroxo
 Dicopper(II)/Bis(\m-oxo) Dicopper(III) Equilibrium:&#x00A0; Significant
 Ligand Electronic Effects
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3004
_journal_page_last               3013
_journal_paper_doi               10.1021/ic052185m
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C30 H58 Cu2 N8 O2, 2(C24 B F20) '
_chemical_formula_sum            'C78 H58 B2 Cu2 F40 N8 O2'
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_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Tue Jan 13 14:04:38 2004'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.412(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.8223(18)
_cell_length_b                   13.0262(16)
_cell_length_c                   22.0721(10)
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_cell_measurement_temperature    100
_cell_measurement_theta_max      25.41
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_cell_volume                     8855.0(13)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_publication_material  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_refinement  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_solution    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      'see scan set'
_diffrn_measurement_device       Kappa
_diffrn_measurement_device_type  Xcalibur3
_diffrn_measurement_method       ' omega scans'
_diffrn_orient_matrix_UB_11      0.0310085815
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_diffrn_orient_matrix_UB_13      -0.0025359379
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_diffrn_orient_matrix_UB_23      0.0228793638
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_diffrn_orient_matrix_UB_32      -0.0544258775
_diffrn_orient_matrix_UB_33      -0.0007095609
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
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_diffrn_reflns_limit_h_max       42
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.06
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.61378
_exptl_absorpt_correction_T_max  0.97610
_exptl_absorpt_correction_T_min  0.83422
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
one reference frame collected ever 50 frames
;
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.26585
_exptl_crystal_size_mid          0.13342
_exptl_crystal_size_min          0.02154
_refine_diff_density_max         0.495
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0580
_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^)+(0.0803P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1661
_reflns_number_gt                5127
_reflns_number_total             8856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052185msup1.cif
_cod_data_source_block           x0025
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4332109
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
;
_cell_measurement_resolution_max 0.83
_jhu_your_name_here              'Dr. Amy A Sarjeant'
_jhu_your_lab_here               'NCB 240'
_jhu_your_phone_number_here      x6-8569
_jhu_your_email_here             xray@jhu.edu
_jhu_institutional_source        'Karlin Lab'
_jhu_submitting_scientist        'Jean Quant'
_jhu_scientist_phone             x6-6161
_jhu_scientist_email             quant@jhu.edu
_jhu_identifying_number          x0025
_jhu_xray_labbook                25-26
_jhu_crystalization_labbook      II-247
_jhu_crystalization_solvent      'Pentane, Ether, Tetrahydrofuran'
_jhu_crystalization_method       Evaporation
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              3