Probing Stepwise Reaction of NNP-Ligand Copper(I) Complex with Elemental Sulfur by Using N-Heterocyclic Carbene as a Trapper
Gengwen Tan; Hongping Zhu; Inorganic Chemistry 50 (2011) 6979–6986; doi:10.1021/ic200008z

data_4325736
_publ_section_title
;
 Probing Stepwise Reaction of NNP-Ligand Copper(I) Complex with Elemental
 Sulfur by Using N-Heterocyclic Carbene as a Trapper
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6979
_journal_page_last               6986
_journal_paper_doi               10.1021/ic200008z
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C69 H54 Cu2 N6 P3 S3'
_chemical_formula_weight         1283.35
_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                 98.395(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0045(10)
_cell_length_b                   21.9160(14)
_cell_length_c                   21.3005(18)
_cell_measurement_reflns_used    4873
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.6290
_cell_measurement_theta_min      2.6943
_cell_volume                     6005.7(8)
_computing_cell_refinement       crysalispro
_computing_data_collection       crysalispro
_computing_data_reduction        crysalispro
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1453
_diffrn_reflns_av_sigmaI/netI    0.2395
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54732
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.9285
_exptl_absorpt_correction_T_min  0.8341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       prism
_exptl_crystal_F_000             2644
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.075
_refine_ls_goodness_of_fit_ref   0.788
_refine_ls_hydrogen_treatment
'refined in a riding mode to the carrier atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         11780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.788
_refine_ls_R_factor_all          0.1643
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0255P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                4969
_reflns_number_total             11780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200008z_si_001_4.cif
_cod_data_source_block           compound_4
_cod_database_code               4325736