Cleavage of X-H Bonds (X = N, O, or C) by Copper(I) Alkyl Complexes To Form Monomeric Two-Coordinate Copper(I) Systems
Laurel A. Goj; Elizabeth D. Blue; Colleen Munro-Leighton; T. Brent Gunnoe; Jeffrey L. Petersen; Inorganic Chemistry 44 (2005) 8647–8649; doi:10.1021/ic0517624

data_4310136
_publ_contact_author_address
;Department of Chemistry
North Carolina State University
Campus Box 8204
Raleigh, NC 27696
;
_publ_contact_author_email       brent_gunnoe@ncsu.edu
_publ_contact_author_fax         919-515-8909
_publ_contact_author_name        'T. Brent Gunnoe'
_publ_contact_author_phone       919-513-3904
_publ_section_title
;
Cleavage of X-H Bonds (X = N, O, or C) by Copper(I) Alkyl Complexes To
Form Monomeric Two-Coordinate Copper(I) Systems
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8647
_journal_page_last               8649
_journal_paper_doi               10.1021/ic0517624
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C33 H42 Cu N3'
_chemical_formula_weight         544.24
_chemical_name_systematic
; 
 (IPr)Cu(NHPh)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   11.915(2)
_cell_length_b                   12.453(2)
_cell_length_c                   20.742(4)
_cell_measurement_temperature    295(2)
_cell_volume                     3077.6(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21318
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         6986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+0.0108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                5486
_reflns_number_total             6986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0517624si20051011_050352_1.cif
_cod_data_source_block           bg15ccd
_cod_original_cell_volume        3077.7(10)
_cod_database_code               4310136