Synthesis and characterization of new divalent lanthanide complexes supported by amine bis(phenolate) ligands and their applications in the ring opening polymerization of cyclic esters
Dugah, Divine T.; Skelton, Brian W.; Delbridge, Ewan E.; Dalton Transactions  (2009) 1436–; doi:10.1039/b816916k

data_7000542
_publ_section_title
;
 Synthesis and characterization of new divalent lanthanide complexes
 supported by amine bis(phenolate) ligands and their applications in
 the ring opening polymerization of cyclic esters
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1436
_journal_paper_doi               10.1039/b816916k
_journal_year                    2009
_chemical_formula_moiety         'C76 H124 N4 O4 Yb2'
_chemical_formula_sum            'C76 H124 N4 O4 Yb2'
_chemical_formula_weight         1503.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-10-23T14:55:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 117.374(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7477(3)
_cell_length_b                   32.4941(5)
_cell_length_c                   16.6133(3)
_cell_measurement_reflns_used    9537
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.1718
_cell_measurement_theta_min      2.7161
_cell_volume                     7549.2(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
Oxford Diffraction Gemini diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1151
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            92938
_diffrn_reflns_theta_full        67.58
_diffrn_reflns_theta_max         67.58
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    4.812
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.41864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.291
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         13445
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1053P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1886
_reflns_number_gt                6058
_reflns_number_total             13445
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b816916k.txt
_cod_data_source_block           edybla
_cod_original_sg_symbol_Hall     -P_2yn
_cod_database_code               7000542