Rare-Earth Amidate Complexes. Easily Accessed Initiators For ε-Caprolactone Ring-Opening Polymerization
Louisa J. E. Stanlake; J. David Beard; Laurel L. Schafer; Inorganic Chemistry 47 (2008) 8062–8068; doi:10.1021/ic8010635

data_4306152
_publ_section_title
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Rare-Earth Amidate Complexes. Easily Accessed Initiators For
\e-Caprolactone Ring-Opening Polymerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8062
_journal_page_last               8068
_journal_paper_doi               10.1021/ic8010635
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C39 H54 N3 O3 Y'
_chemical_formula_sum            'C39 H54 N3 O3 Y'
_chemical_formula_weight         701.76
_chemical_name_systematic
;
 ?
;
_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                72.359(5)
_cell_angle_beta                 82.746(5)
_cell_angle_gamma                67.121(5)
_cell_formula_units_Z            2
_cell_length_a                   11.958(5)
_cell_length_b                   12.327(5)
_cell_length_c                   16.445(5)
_cell_measurement_reflns_used    6934
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.368
_cell_measurement_theta_min      2.554
_cell_volume                     2128.3(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31989
_diffrn_reflns_theta_full        22.59
_diffrn_reflns_theta_max         22.59
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  0.8101
_exptl_absorpt_correction_T_min  0.5303
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         4.920
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0953
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2555
_refine_ls_wR_factor_ref         0.2680
_reflns_number_gt                4617
_reflns_number_total             5524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8010635_si_001_2.cif
_cod_data_source_block           ls028
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4306152