Synthesis of high-molecular-weight poly(ε-caprolactone) catalyzed by highly active bis(amidinate) tin(ii) complexes.
Phomphrai, Khamphee; Pongchan-O, Chatyapha; Thumrongpatanaraks, Wipavee; Sangtrirutnugul, Preeyanuch; Kongsaeree, Palangpon; Pohmakotr, Manat; Dalton transactions (Cambridge, England : 2003) 40 (2011) 2157–2159; doi:10.1039/c0dt01050b

data_7014685
_publ_section_title
;
 Synthesis of high-molecular-weight poly(\e-caprolactone) catalyzed by
 highly active bis(amidinate) tin(ii) complexes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2157
_journal_page_last               2159
_journal_paper_doi               10.1039/c0dt01050b
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        Synthesis
_chemical_formula_moiety         'C50 H70 N4 Sn '
_chemical_formula_sum            'C50 H70 N4 Sn'
_chemical_formula_weight         845.828
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 110.127(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9195(4)
_cell_length_b                   16.3981(5)
_cell_length_c                   21.0942(6)
_cell_measurement_reflns_used    9254
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.407
_cell_volume                     4845.6(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.06829
_diffrn_orient_matrix_UB_12      -0.00236
_diffrn_orient_matrix_UB_13      0.02067
_diffrn_orient_matrix_UB_21      0.01655
_diffrn_orient_matrix_UB_22      0.01587
_diffrn_orient_matrix_UB_23      0.05651
_diffrn_orient_matrix_UB_31      -0.02165
_diffrn_orient_matrix_UB_32      0.04517
_diffrn_orient_matrix_UB_33      -0.00634
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18326
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1792.0
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         10680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+3.4096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1761
_reflns_number_gt                7574
_reflns_number_total             10680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01050B.TXT
_cod_data_source_block           2e
_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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C50 H70 N4 Sn '
_cod_database_code               7014685