Copper Ion Mediated Selective Cleavage of C-S Bond in Ferrocenylthiosemicarbazone Forming Mixed Geometrical [(PPh3)Cu(μ-S)2Cu(PPh3)2] Having Cu2S2Core: Toward a New Avenue in Copper-Sulfur Chemistry
Rathinasabapathi Prabhakaran; Palaniappan Kalaivani; Somanur V. Renukadevi; Rui Huang; Kittusamy Senthilkumar; Ramasamy Karvembu; Karuppannan Natarajan; Inorganic Chemistry 51 (2012) 3525–3532; doi:10.1021/ic2022616

data_4328635
_publ_section_title
;
 Copper Ion Mediated Selective Cleavage of C-S Bond in
 Ferrocenylthiosemicarbazone Forming Mixed Geometrical
 [(PPh3)Cu(\m-S)2Cu(PPh3)2] Having Cu2S2Core: Toward a New Avenue in
 Copper-Sulfur Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3525
_journal_page_last               3532
_journal_paper_doi               10.1021/ic2022616
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C36 H30 Cl2 Cu2 P2'
_chemical_formula_weight         722.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.428(4)
_cell_length_b                   20.418(4)
_cell_length_c                   18.156(4)
_cell_measurement_temperature    173(2)
_cell_volume                     6461(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            69797
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.606
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.762
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.762
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0237
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                6492
_reflns_number_total             7909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2022616_si_001.cif
_cod_data_source_block           new
_cod_database_code               4328635