CuI Complexes with a Noninnocent PNP Ligand: Selective Dearomatization and Electrophilic Addition Reactivity
Jarl Ivar van der Vlugt; Evgeny A. Pidko; Dieter Vogt; Martin Lutz; Anthony L. Spek; Inorganic Chemistry 48 (2009) 7513–7515; doi:10.1021/ic901032c

data_4302971
_publ_contact_author_address
; Bijvoet Center for Biomolecular Research
  Crystal and Structural Chemistry
  Utrecht University
  Padualaan 8
  3584 CH Utrecht
  The Netherlands
;
_publ_contact_author_email       m.lutz@uu.nl
_publ_contact_author_fax         '[+31] 30 2533940'
_publ_contact_author_name        'Martin Lutz'
_publ_contact_author_phone       '[+31] 30 2533902'
_publ_section_title
;
CuI Complexes with a Noninnocent PNP Ligand: Selective Dearomatization and
Electrophilic Addition Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7513
_journal_page_last               7515
_journal_paper_doi               10.1021/ic901032c
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C24 H45 Cu N P2, C F3 O3 S'
_chemical_formula_sum            'C25 H45 Cu F3 N O3 P2 S'
_chemical_formula_weight         622.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.577(3)
_cell_angle_beta                 67.116(3)
_cell_angle_gamma                69.008(3)
_cell_formula_units_Z            4
_cell_length_a                   13.6123(6)
_cell_length_b                   15.5471(10)
_cell_length_c                   16.7517(8)
_cell_measurement_reflns_used    3823
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      22.98
_cell_measurement_theta_min      1.72
_cell_volume                     3049.3(3)
_computing_cell_refinement       Peakref
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'EvalCCD, Sadabs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \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  0.1144
_diffrn_reflns_av_sigmaI/netI    0.1709
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22703
_diffrn_reflns_theta_full        23.01
_diffrn_reflns_theta_max         23.01
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         8444
_refine_ls_number_restraints     392
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1747
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+4.2732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1505
_reflns_number_gt                4174
_reflns_number_total             8444
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic901032c_si_002_1.cif
_cod_data_source_block           s3983a
_cod_database_code               4302971