Copper(I) complex O(2)-reactivity with a N(3)S thioether ligand: a copper-dioxygen adduct including sulfur ligation, ligand oxygenation, and comparisons with all nitrogen ligand analogues.
Lee, Dong-Heon; Hatcher, Lanying Q.; Vance, Michael A.; Sarangi, Ritimukta; Milligan, Ashley E.; Sarjeant, Amy A Narducci; Incarvito, Christopher D.; Rheingold, Arnold L.; Hodgson, Keith O.; Hedman, Britt; Solomon, Edward I.; Karlin, Kenneth D.; Inorganic chemistry 46 (2007) 6056–6068; doi:10.1021/ic700541k

data_4339032
_publ_section_title
;
 Copper(I) complex O(2)-reactivity with a N(3)S thioether ligand: a
 copper-dioxygen adduct including sulfur ligation, ligand oxygenation, and
 comparisons with all nitrogen ligand analogues.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6056
_journal_page_last               6068
_journal_paper_doi               10.1021/ic700541k
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C17 H25 Cl2 Cu N3 O9 S'
_chemical_formula_weight         581.90
_chemical_name_systematic
;

  ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.1120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.9945(8)
_cell_length_b                   23.5994(13)
_cell_length_c                   14.2714(8)
_cell_measurement_temperature    173(2)
_cell_volume                     4678.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29589
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  0.6956
_exptl_absorpt_correction_T_min  0.6234
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            blue-purple
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         10936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0792P)^2^+2.5654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                8846
_reflns_number_total             10936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700541k-file002.cif
_cod_data_source_block           kdk51
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4339032