Diamido-Ether Actinide Complexes as Initiators for Lactide Ring-Opening Polymerization
Hayes, Cassandra E.; Sarazin, Yann; Katz, Michael J.; Carpentier, Jean-François; Leznoff, Daniel B.; Organometallics 32 (2013) 1183–; doi:10.1021/om300993r

data_4080187
_publ_section_title
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 Diamido-Ether Actinide Complexes as Initiators for Lactide Ring-Opening
 Polymerization
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_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1183
_journal_paper_doi               10.1021/om300993r
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C50 H119 Li2 N4 O10 Si4 Th2'
_chemical_formula_sum            'C50 H119 Li2 N4 O10 Si4 Th2'
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_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90
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_cell_length_b                   11.1898(8)
_cell_length_c                   12.9222(9)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.20
_cell_volume                     3826.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
ORTEP 3 
;
_computing_publication_material
;
CRYSTALS (Betteridge et al., 2003) 
;
_computing_structure_refinement
;
CRYSTALS (Betteridge et al., 2003) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      150
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_diffrn_measurement_device       'Bruker SMART'
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_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.000
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_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_min         1.976
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_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5121
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            clear
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_exptl_crystal_description       'clear, colourless rectangular prism'
_exptl_crystal_F_000             1546
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.71
_refine_diff_density_min         -2.22
_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_shift/su_max          0.0001276
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F) + ( 0.01P)^2^ + 0.00P] 
 ,where P=(max(Fo,0) + 2Fc)/3 

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0790
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0742
_reflns_limit_h_max              35
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3233
_reflns_number_total             4848
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.18
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_oxford_refine_ls_r_factor_ref   0.0760
_oxford_refine_ls_scale          0.06056(16)
_oxford_reflns_number_all        4848
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            om300993r_si_002.cif
_cod_data_source_block           '[tBuNON]Th(OiPr)3Li(Et2O)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_database_code               4080187