Ring-Opening Polymerization of Trimethylene Carbonate Using Aluminum(III) and Tin(IV) Salen Chloride Catalysts
Darensbourg, Donald. J.; Ganguly, Poulomi; Billodeaux, Damon; Macromolecules 38 (2005) 5406–; doi:10.1021/ma050666j

data_1506426
_publ_section_title
;
 Ring-Opening Polymerization of Trimethylene Carbonate Using Aluminum(III)
 and Tin(IV) Salen Chloride Catalysts
;
_journal_issue                   13
_journal_name_full               Macromolecules
_journal_page_first              5406
_journal_paper_doi               10.1021/ma050666j
_journal_volume                  38
_journal_year                    2005
_chemical_formula_sum            'C28 H26 Cl6 N2 O3.79 Sn'
_chemical_formula_weight         782.50
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.852(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.713(3)
_cell_length_b                   14.784(3)
_cell_length_c                   15.649(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3019.8(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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  'CCD area detector'
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13260
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.414
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1561
_refine_diff_density_max         2.622
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4347
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1129P)^2^+19.8779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.1909
_reflns_number_gt                3444
_reflns_number_total             4347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma050666jsi20050502_101958.cif
_cod_data_source_block           db234m
_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_cell_volume        3020.0(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1506426