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_4325737
_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            'C52 H50 Cu N4 P2 S2'
_chemical_formula_weight         920.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   14.2716(6)
_cell_length_b                   17.6685(9)
_cell_length_c                   35.8182(16)
_cell_measurement_reflns_used    15404
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.6551
_cell_measurement_theta_min      2.1539
_cell_volume                     9031.8(7)
_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         'enhanced X-ray (Mo) source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            91351
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.8746
_exptl_absorpt_correction_T_min  0.7703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             3848
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.095
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment
'refined in a riding mode to the carrier atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         8866
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0933
_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^)+(0.1075P)^2^+15.7844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2131
_refine_ls_wR_factor_ref         0.2262
_reflns_number_gt                6953
_reflns_number_total             8866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200008z_si_001_5.cif
_cod_data_source_block           compound_5
_cod_database_code               4325737