Comparison of Redox Activity between 2-Aminothioether and 2-Aminothiophenol: Redox-Induced Dimerization of 2-Aminothioether via C-C Coupling.
Ghosh, Pradip; Mandal, Sutanuva; Chatterjee, Ipsita; Mondal, Tapan Kumar; Goswami, Sreebrata; Inorganic chemistry 54 (2015) 6235–6244; doi:10.1021/acs.inorgchem.5b00457

data_4343424
_publ_section_title
;
 Comparison of Redox Activity between 2-Aminothioether and
 2-Aminothiophenol: Redox-Induced Dimerization of 2-Aminothioether via C-C
 Coupling.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6235
_journal_page_last               6244
_journal_paper_doi               10.1021/acs.inorgchem.5b00457
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C60 H58 Cl2 N2 O2 P2 Ru2 S2'
_chemical_formula_weight         1238.20
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.370(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.370(5)
_cell_length_b                   19.736(10)
_cell_length_c                   13.744(7)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      1.8
_cell_volume                     2805(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.1319
_diffrn_reflns_av_sigmaI/netI    0.1273
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25805
_diffrn_reflns_theta_full        23.22
_diffrn_reflns_theta_max         23.22
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       palate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.542
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         3957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0001P)^2^+6.0144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                3091
_reflns_number_total             3957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00457_si_002.cif
_cod_data_source_block           '[1a]Cl2'
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343424--4343425.cif.
;
_cod_original_cell_volume        2805(3)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4343424