Synthesis and characterization of dinuclear rare-earth complexes supported by amine-bridged bis(phenolate) ligands and their catalytic activity for the ring-opening polymerization of l-lactide.
Duan, Yu-Lai; He, Jia-Xuan; Wang, Wei; Zhou, Jing-Jing; Huang, Yong; Yang, Ying; Dalton transactions (Cambridge, England : 2003) 45 (2016) 10807–10820; doi:10.1039/c6dt01486k

data_7039434
_publ_section_title
;
 Synthesis and characterization of dinuclear rare-earth complexes
 supported by amine-bridged bis(phenolate) ligands and their catalytic
 activity for the ring-opening polymerization of l-lactide.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10807
_journal_page_last               10820
_journal_paper_doi               10.1039/c6dt01486k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C80 H104 N2 O12 Sm2, C5 Cl2, 2(C Cl2), C H2 Cl2'
_chemical_formula_sum            'C88 H106 Cl8 N2 O12 Sm2'
_chemical_formula_weight         1968.05
_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
_audit_update_record
;
2016-04-01 deposited with the CCDC.
2016-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                93.544(3)
_cell_angle_beta                 105.338(3)
_cell_angle_gamma                119.336(4)
_cell_formula_units_Z            1
_cell_length_a                   14.5079(6)
_cell_length_b                   14.6548(5)
_cell_length_c                   14.7086(5)
_cell_measurement_reflns_used    4501
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2386
_cell_measurement_theta_min      3.4122
_cell_volume                     2560.0(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18155
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    1.396
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98043
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.394
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9507
_refine_ls_number_restraints     1111
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0200P)^2^+14.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                7825
_reflns_number_total             9507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01486k1.cif
_cod_data_source_block           hy107
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039431--7039442.cif.
;
_cod_original_cell_volume        2560.03(16)
_cod_database_code               7039434