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_4333405
_publ_section_title
;
 Electrochemical Behavior of an Aminotrithioether Ligand:&#x00A0;
 Copper(II)-Mediated Oxidative C&#x2212;C Bond Formation
;
_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         'C19 H22 N S2, Cl O4'
_chemical_formula_sum            'C19 H22 Cl N O4 S2'
_chemical_formula_weight         427.95
_chemical_melting_point          423(2)
_chemical_name_systematic
; 
3-(2,4-Dimethyl-phenylsulfanylmethyl)-6,8-dimethyl-2H-benzo[e][1,3]
thiazin-3-ium perchlorate

;
_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                 98.751(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.887(3)
_cell_length_b                   14.107(4)
_cell_length_c                   16.121(5)
_cell_measurement_reflns_used    2125
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.56
_cell_volume                     1997.5(11)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0939
_diffrn_reflns_av_sigmaI/netI    0.1329
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14304
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.98431
_exptl_absorpt_correction_T_min  0.93234
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         3643
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0304P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                1851
_reflns_number_total             3643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7009429sup1.cif
_cod_data_source_block           042CPI07
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '421-425' was changed to '423(2)' -
the average value was taken and precision was
estimated.

'_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_cell_volume        1997.6(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4333405