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_4336880
_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_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C50 H42 Cu N4'
_chemical_formula_sum            'C50 H42 Cu N4'
_chemical_formula_weight         762.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2013
_cell_angle_alpha                78.080(4)
_cell_angle_beta                 75.677(4)
_cell_angle_gamma                60.513(5)
_cell_formula_units_Z            2
_cell_length_a                   12.0601(13)
_cell_length_b                   12.1002(13)
_cell_length_c                   16.0178(18)
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.74
_cell_measurement_theta_min      4.22
_cell_volume                     1961.5(4)
_computing_cell_refinement       'SAINT V8.30C(Bruker AXS, )'
_computing_data_collection       'APEX2  (Bruker AXS, 0)'
_computing_data_reduction        'SAINT V8.30C(Bruker AXS, )'
_computing_molecular_graphics    'SHELXTL  (Bruker AXS, 2003)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54014
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         71.737
_diffrn_reflns_theta_min         2.862
_diffrn_source                   'Incoatec I\muS Microsource '
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.6810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2012)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       PLATe
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         7430
_refine_ls_number_restraints     1176
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0874P)^2^+5.9208P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.1948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6969
_reflns_number_total             7430
_cod_data_source_file            ic402133c_si_002_3.cif
_cod_data_source_block           TODD48
_cod_database_code               4336880