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_4306151
_publ_section_title
;
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         'C73 H80 N3 O4 Y'
_chemical_formula_sum            'C73 H80 N3 O4 Y'
_chemical_formula_weight         1152.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.762(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7820(11)
_cell_length_b                   33.598(3)
_cell_length_c                   16.0575(12)
_cell_measurement_reflns_used    6420
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.77
_cell_measurement_theta_min      1.77
_cell_volume                     7348.6(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43713
_diffrn_reflns_theta_full        22.77
_diffrn_reflns_theta_max         22.77
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.590
_refine_diff_density_min         -1.863
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         9816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0614
_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^)+(0.0965P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                5995
_reflns_number_total             9816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8010635_si_001_1.cif
_cod_data_source_block           ls071
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        7348.7(10)
_cod_database_code               4306151