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_7017166
_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         'C58 H47 Cl Cu N4 O2 P S2, H2 O'
_chemical_formula_sum            'C58 H49 Cl Cu N4 O3 P S2'
_chemical_formula_weight         1044.09
_chemical_name_common
;Chlorotriphenylphosphine-bis(N-
diphenyl(carbamothioyl)benzamide)copper(i)
;
_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                 108.708(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.1426(15)
_cell_length_b                   10.4879(8)
_cell_length_c                   25.0570(17)
_cell_measurement_temperature    293(2)
_cell_volume                     5262.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            48742
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         13110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0654P)^2^+1.0478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                7527
_reflns_number_total             13110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10628g.txt
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monclinic' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7017166