Electrochemical Behavior of an Aminotrithioether Ligand: Copper(II)-Mediated Oxidative C−C Bond Formation
Huerta, Raúl; Flores-Figueroa, Aarón; Ugalde-Saldívar, Víctor M.; Castillo, Ivan; Inorganic Chemistry 46 (2007) 9510–9512; doi:10.1021/ic7009429

data_4333404
_publ_section_title
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 Electrochemical Behavior of an Aminotrithioether Ligand:&#x00A0;
 Copper(II)-Mediated Oxidative C&#x2212;C Bond Formation
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_journal_issue                   23
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9510
_journal_page_last               9512
_journal_paper_doi               10.1021/ic7009429
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C29 H36 Cu2 I2 N2 S3, C2 H3 N'
_chemical_formula_sum            'C31 H39 Cu2 I2 N3 S3'
_chemical_formula_weight         930.71
_chemical_melting_point          378.5(15)
_chemical_name_systematic
; 
 ? 
;
_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_method           SHELXL-97
_cell_angle_alpha                84.473(3)
_cell_angle_beta                 68.200(3)
_cell_angle_gamma                73.740(3)
_cell_formula_units_Z            2
_cell_length_a                   10.686(2)
_cell_length_b                   13.399(3)
_cell_length_c                   14.177(3)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.419
_cell_measurement_theta_min      2.224
_cell_volume                     1809.3(7)
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 6.23C (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL V 6.12 (Sheldrick, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       \w-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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20073
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.079
_exptl_absorpt_correction_T_max  0.5924
_exptl_absorpt_correction_T_min  0.4782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.5634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0566
_reflns_number_gt                6145
_reflns_number_total             6646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7009429sup1.cif
_cod_data_source_block           005CPI07
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '377-380' was changed to '378.5(15)'
- the average value was taken and precision was
estimated.

'_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        1809.2(7)
_cod_database_code               4333404