Monodentate coordination of N-[di(phenyl/ethyl)carbamothioyl]benzamide ligands: synthesis, crystal structure and catalytic oxidation property of Cu(i) complexes.
Gunasekaran, Nanjappan; Ramesh, Pandian; Ponnuswamy, Mondikalipudur Nanjappa Gounder; Karvembu, Ramasamy; Dalton transactions (Cambridge, England : 2003) 40 (2011) 12519–12526; doi:10.1039/c1dt10628g

data_7017167
_publ_section_title
;
 Monodentate coordination of N-[di(phenyl/ethyl)carbamothioyl]benzamide
 ligands: synthesis, crystal structure and catalytic oxidation property of
 Cu(i) complexes.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12519
_journal_page_last               12526
_journal_paper_doi               10.1039/c1dt10628g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C48 H46 Cl Cu N2 O P2 S'
_chemical_formula_sum            'C48 H46 Cl Cu N2 O P2 S'
_chemical_formula_weight         859.86
_chemical_name_common
;Chloro-bis(triphenylphosphine)-(N-
diethyl(carbamothioyl)benzamide)copper(i)
;
_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                 101.886(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1804(6)
_cell_length_b                   19.6686(12)
_cell_length_c                   22.4500(14)
_cell_measurement_temperature    293(2)
_cell_volume                     4398.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Smart CCD'
_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  0.1250
_diffrn_reflns_av_sigmaI/netI    0.0990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40854
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         10900
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.846
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0819P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                4776
_reflns_number_total             10900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10628g.txt
_cod_data_source_block           complex2
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7017167