Modeling the catalyst resting state in aryl tin(iv) polymerizations of lactide and estimating the relative rates of transamidation, transesterification and chain transferElectronic supplementary information (ESI) available: kinetic data of reactions C and E in Scheme 2. See http://www.rsc.org/suppdata/nj/b3/b306700a/
Chisholm, Malcolm H.; Delbridge, Ewan E.; Gallucci, Judith C.; New Journal of Chemistry 28 (2004) 145–; doi:10.1039/b306700a

data_7050141
_publ_section_title
;
 Modeling the catalyst resting state in aryl tin(iv) polymerizations of
 lactide and estimating the relative rates of transamidation,
 transesterification and chain transferElectronic supplementary
 information (ESI) available: kinetic data of reactions C and E in
 Scheme 2. See http://www.rsc.org/suppdata/nj/b3/b306700a/
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              145
_journal_paper_doi               10.1039/b306700a
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C24 H26 O3 Sn'
_chemical_formula_weight         481.14
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-93
_cell_angle_alpha                81.66(1)
_cell_angle_beta                 87.44(1)
_cell_angle_gamma                73.95(1)
_cell_formula_units_Z            2
_cell_length_a                   9.433(1)
_cell_length_b                   10.255(1)
_cell_length_c                   12.180(2)
_cell_measurement_temperature    200(2)
_cell_volume                     1120.3(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega 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  0.030
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30902
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.160
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.556
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.081
_refine_ls_goodness_of_fit_obs   1.100
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_obs          0.0240
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+0.2721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0554
_refine_ls_wR_factor_obs         0.0527
_reflns_number_observed          4503
_reflns_number_total             5108
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b306700a.txt
_cod_data_source_block           Chisholm1101
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+0.2721P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+0.2721P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1120.3(2)
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               7050141