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_4325733
_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            'C50 H44 Cu2 N4 O P2'
_chemical_formula_weight         905.91
_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                 96.909(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2441(3)
_cell_length_b                   13.6298(4)
_cell_length_c                   28.0083(7)
_cell_measurement_reflns_used    18867
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.4139
_cell_measurement_theta_min      2.1933
_cell_volume                     4640.2(2)
_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 16.1907
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'enhanced X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            47999
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.9044
_exptl_absorpt_correction_T_min  0.6845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.086
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment
'refined in a riding mode to the carrier atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         9088
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0846P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1242
_reflns_number_gt                6760
_reflns_number_total             9088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200008z_si_001_1.cif
_cod_data_source_block           compound_1
_cod_database_code               4325733