Thioether Sulfur Oxygenation from O2or H2O2Reactivity of Copper Complexes with Tridentate N2SthioetherLigands
Lee, Yunho; Lee, Dong-Heon; Narducci Sarjeant, Amy A.; Zakharov, Lev N.; Rheingold, Arnold L.; Karlin, Kenneth D.; Inorganic Chemistry 45 (2006) 10098–10107; doi:10.1021/ic060730t

data_4332708
_publ_section_title
;
 Thioether Sulfur Oxygenation from O2or H2O2Reactivity of Copper Complexes
 with Tridentate N2SthioetherLigands
;
_journal_issue                   25
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10098
_journal_page_last               10107
_journal_paper_doi               10.1021/ic060730t
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C20 H26 CU N2 O S, C H4 O, 2(CL O4)'
_chemical_formula_sum            'C20 H30 Cl2 Cu N2 O10 S'
_chemical_formula_weight         624.98
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Wed Jan 11 08:57:06 2006'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.789(5)
_cell_angle_beta                 110.865(12)
_cell_angle_gamma                111.829(12)
_cell_formula_units_Z            2
_cell_length_a                   10.462(2)
_cell_length_b                   11.6381(8)
_cell_length_c                   12.9137(6)
_cell_measurement_reflns_used    10454
_cell_measurement_temperature    110
_cell_measurement_theta_max      31.89
_cell_measurement_theta_min      3.66
_cell_volume                     1267.9(4)
_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      110
_diffrn_detector_area_resol_mean 15.9890
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      'see scan set'
_diffrn_measurement_device       Kappa
_diffrn_measurement_device_type  Xcalibur3
_diffrn_measurement_method       ' phi omega scans'
_diffrn_orient_matrix_UB_11      0.0175171913
_diffrn_orient_matrix_UB_12      0.0676025951
_diffrn_orient_matrix_UB_13      0.0193060233
_diffrn_orient_matrix_UB_21      -0.0796146721
_diffrn_orient_matrix_UB_22      -0.0200770015
_diffrn_orient_matrix_UB_23      -0.0173150786
_diffrn_orient_matrix_UB_31      0.0124423313
_diffrn_orient_matrix_UB_32      -0.0001698573
_diffrn_orient_matrix_UB_33      0.0576013803
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18693
_diffrn_reflns_resolution_max    0.73
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_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         3.75
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_voltage           50
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  50
_exptl_absorpt_coefficient_mu    1.212
_exptl_absorpt_correction_T_max  0.85902
_exptl_absorpt_correction_T_min  0.80882
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle7 beta (release 01-12-2005 CrysAlis171 .NET)
(compiled Dec  1 2005,15:12:38)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       xenomorphic
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.14942
_exptl_crystal_size_mid          0.10248
_exptl_crystal_size_min          0.06000
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0434P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                5212
_reflns_number_total             6787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060730tsup2.cif
_cod_data_source_block           x0194
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1267.9(3)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4332708
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle7 beta (release 01-12-2005 CrysAlis171 .NET)
(compiled Dec  1 2005,15:12:38)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.28cycle7 beta (release 01-12-2005 CrysAlis171 .NET)
(compiled Dec  1 2005,15:12:38)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle7 beta (release 01-12-2005 CrysAlis171 .NET)
(compiled Dec  1 2005,15:12:38)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle7 beta (release 01-12-2005 CrysAlis171 .NET)
(compiled Dec  1 2005,15:12:38)
;
_cell_measurement_resolution_max 0.67
_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        'Yunho Lee'
_jhu_scientist_phone             x6-6161
_jhu_scientist_email             yunho@jhu.edu
_jhu_identifying_number          x0194
_jhu_xray_labbook                127
_jhu_crystalization_labbook
;
;
_jhu_crystalization_solvent      'Methylene Chloride, Ether, Methanol'
_jhu_crystalization_method
;
;
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              1