Ring-Opening Polymerization ofrac-Lactide by Bis(phenolate)amine-Supported Samarium Borohydride Complexes: An Experimental and DFT Study
Dyer, Hellen E.; Huijser, Saskia; Susperregui, Nicolas; Bonnet, Fanny; Schwarz, Andrew D.; Duchateau, Robbert; Maron, Laurent; Mountford, Philip; Organometallics 29 (2010) 3602–; doi:10.1021/om100513j

data_4066550
_publ_section_title
;
 Ring-Opening Polymerization ofrac-Lactide by
 Bis(phenolate)amine-Supported Samarium Borohydride Complexes: An
 Experimental and DFT Study
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3602
_journal_paper_doi               10.1021/om100513j
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C37 H63 B1 N1 O4 Sm1, C1.25 H3 '
_chemical_formula_sum            'C38.25 H66 B N O4 Sm'
_chemical_formula_weight         765.16
_chemical_name_systematic
;
Sm(O2N_OMe)(BH4)(THF) . 0.25(C5H12)
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 100.2979(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.8177(2)
_cell_length_b                   27.1790(4)
_cell_length_c                   23.5980(3)
_cell_measurement_reflns_used    17565
_cell_measurement_temperature    150
_cell_measurement_theta_max      26
_cell_measurement_theta_min      5
_cell_volume                     9350.5(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_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
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33970
_diffrn_reflns_theta_full        25.068
_diffrn_reflns_theta_max         26.112
_diffrn_reflns_theta_min         5.116
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.287
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_description       plate
_exptl_crystal_F_000             3212
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.43
_refine_diff_density_min         -1.20
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1251
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         11671
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 2.14 -0.164 1.66 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0753
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0596
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                11671
_reflns_number_total             18255
_reflns_threshold_expression     I>3.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.72
_oxford_diffrn_Wilson_scale      36.69
_oxford_refine_ls_scale          0.1697(2)
_cod_data_source_file            om100513j_si_002.cif
_cod_data_source_block           COMPOUND_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C38.25 H66 B1 N1 O4 Sm1'
_cod_database_code               4066550