Reactivity Study of Unsymmetrical β-Diketiminato Copper(I) Complexes: Effect of the Chelating Ring.
Chuang, Wan-Jung; Hsu, Sung-Po; Chand, Kuldeep; Yu, Fu-Lun; Tsai, Cheng-Long; Tseng, Yu-Hsuan; Lu, Yuh-Hsiu; Kuo, Jen-Yu; Carey, James R.; Chen, Hsuan-Ying; Chen, Hsing-Yin; Chiang, Michael Y.; Hsu, Sodio C. N.; Inorganic chemistry 56 (2017) 2722–2735; doi:10.1021/acs.inorgchem.6b02876

data_4349368
_publ_section_title
;
 Reactivity Study of Unsymmetrical \b-Diketiminato Copper(I) Complexes:
 Effect of the Chelating Ring.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2722
_journal_page_last               2735
_journal_paper_doi               10.1021/acs.inorgchem.6b02876
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C32 H39 Cu N4'
_chemical_formula_sum            'C32 H39 Cu N4'
_chemical_formula_weight         543.21
_chemical_name_common            CuL1(CNAr)
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                96.328(7)
_cell_angle_beta                 103.920(6)
_cell_angle_gamma                98.454(6)
_cell_formula_units_Z            2
_cell_length_a                   8.929(4)
_cell_length_b                   11.703(5)
_cell_length_c                   14.735(6)
_cell_measurement_reflns_used    4947
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      1.78
_cell_volume                     1461.2(11)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX2'
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11271
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.9198
_exptl_absorpt_correction_T_min  0.7473
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0680P)^2^+1.1476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                3859
_reflns_number_total             4947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02876_si_003.cif
_cod_data_source_block           CuL1(CNAr)
_cod_original_cell_volume        1461.3(10)
_cod_database_code               4349368