Nacnac BnCuOiPr: a strained geometry resulting in very high lactide polymerization activity
Todd J. J. Whitehorne; Frank Schaper; Chem.Commun. 48 (2012) 10334–; doi:10.1039/c2cc34247b

data_7108450
_publ_section_title
;
 Nacnac BnCuOiPr: a strained geometry resulting in very high lactide
 polymerization activity
;
_journal_name_full               Chem.Commun.
_journal_page_first              10334
_journal_paper_doi               10.1039/c2cc34247b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C44 H56 Cu2 N4 O2'
_chemical_formula_sum            'C44 H56 Cu2 N4 O2'
_chemical_formula_weight         800.01
_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                76.9762(16)
_cell_angle_beta                 80.6313(16)
_cell_angle_gamma                71.9949(16)
_cell_formula_units_Z            2
_cell_length_a                   11.3589(4)
_cell_length_b                   12.1538(4)
_cell_length_c                   15.8856(5)
_cell_measurement_reflns_used    8374
_cell_measurement_temperature    150
_cell_measurement_theta_max      39.30
_cell_measurement_theta_min      2.86
_cell_volume                     2021.73(12)
_computing_cell_refinement       'Bruker CELLNOW'
_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 5.5
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART 6000 / Nonius FR591'
_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  0.0859
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            82878
_diffrn_reflns_theta_full        73.00
_diffrn_reflns_theta_max         73.00
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs (Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0595
_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^)+(0.0993P)^2^+0.1931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1694
_reflns_number_gt                5908
_reflns_number_total             7954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34247b.txt
_cod_data_source_block           todd252
_cod_database_code               7108450