Coordination of substitutionally inert phenolate ligands to lanthanide(ii) and (iii) compounds—catalysts for ring-opening polymerization of cyclic esters
Binda, Pascal I.; Delbridge, Ewan E.; Abrahamson, Harmon B.; Skelton, Brian W.; Dalton Transactions  (2009) 2777–2787; doi:10.1039/b821770j

data_7000959
_publ_section_title
;
 Coordination of substitutionally inert phenolate ligands to
 lanthanide(ii) and (iii) compounds---catalysts for ring-opening
 polymerization of cyclic esters
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              2777
_journal_page_last               2787
_journal_paper_doi               10.1039/b821770j
_journal_year                    2009
_chemical_formula_moiety         'C68 H108 N4 O4 Yb2, 2(C7 H8)'
_chemical_formula_sum            'C82 H124 N4 O4 Yb2'
_chemical_formula_weight         1575.94
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-07-07T15:17:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.4330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.8197(4)
_cell_length_b                   9.02690(10)
_cell_length_c                   30.2320(5)
_cell_measurement_reflns_used    18772
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.6197
_cell_measurement_theta_min      2.7244
_cell_volume                     7862.47(19)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0098854133
_diffrn_orient_matrix_UB_12      -0.0314170808
_diffrn_orient_matrix_UB_13      0.0196094063
_diffrn_orient_matrix_UB_21      0.0193994605
_diffrn_orient_matrix_UB_22      -0.0247783956
_diffrn_orient_matrix_UB_23      -0.0120805693
_diffrn_orient_matrix_UB_31      0.0116443034
_diffrn_orient_matrix_UB_32      0.0678600818
_diffrn_orient_matrix_UB_33      0.004630972
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            49880
_diffrn_reflns_theta_full        31
_diffrn_reflns_theta_max         31.73
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    2.413
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.78583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.145
_refine_diff_density_min         -0.65
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         12724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                9154
_reflns_number_total             12724
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b821770j.txt
_cod_data_source_block           pb4
_cod_database_code               7000959