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_7000541
_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         'C72 H116 N4 O4 Yb2, C7 H8'
_chemical_formula_sum            'C79 H124 N4 O4 Yb2'
_chemical_formula_weight         1539.9
_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_date             2008-10-23T12:58:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                85.744(2)
_cell_angle_beta                 86.711(2)
_cell_angle_gamma                79.599(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8103(10)
_cell_length_b                   14.4406(10)
_cell_length_c                   28.081(3)
_cell_measurement_reflns_used    7890
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.084
_cell_measurement_theta_min      2.27
_cell_volume                     3898.1(6)
_computing_cell_refinement
;
SAINT (Version 7.12A). Bruker AXS Inc., Madison, Wisconsin, USA.
;
_computing_data_collection
;
Bruker (2005). APEX2 (Version 2.0-2)
Bruker AXS Inc., Madison, Wisconsin, USA.
;
_computing_data_reduction
;
Sheldrick, G. M. (2003). SADABS. Version 2.08.
University of G\"ottingen, Germany.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type
;
Bruker Apex I CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            44182
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    2.432
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 2003

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.841
_refine_diff_density_min         -1.18
_refine_diff_density_rms         0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         17646
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+23.8183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.122
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                15322
_reflns_number_total             17646
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b816916k.txt
_cod_data_source_block           eddd04
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multi_scan' changed to
'multi-scan' 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        3898.0(6)
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               7000541