Square-Planar Cu(II) Diketiminate Complexes in Lactide Polymerization
Todd J. J. Whitehorne; Frank Schaper; Inorganic Chemistry 52 (2013) 13612–13622; doi:10.1021/ic402133c

data_4336878
_publ_section_title
;
 Square-Planar Cu(II) Diketiminate Complexes in Lactide Polymerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13612
_journal_page_last               13622
_journal_paper_doi               10.1021/ic402133c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C44 H54 Cl2 Cu2 N4 O2'
_chemical_formula_sum            'C44 H54 Cl2 Cu2 N4 O2'
_chemical_formula_weight         868.89
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 91.846(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6092(14)
_cell_length_b                   10.2310(10)
_cell_length_c                   14.8126(16)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    150
_cell_measurement_theta_max      69.40
_cell_measurement_theta_min      4.34
_cell_volume                     2061.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Proteum X8 / Microstar system'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  'Helios multi-layers optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39607
_diffrn_reflns_theta_full        70.17
_diffrn_reflns_theta_max         70.17
_diffrn_reflns_theta_min         4.34
_exptl_absorpt_coefficient_mu    2.786
_exptl_absorpt_correction_T_max  0.817265
_exptl_absorpt_correction_T_min  0.518563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0936P)^2^+1.0890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                3269
_reflns_number_total             3895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402133c_si_002_1.cif
_cod_data_source_block           todd26
_cod_database_code               4336878