Ring-Opening Polymerization of Cyclic Monomers by Complexes Derived from Biocompatible Metals. Production of Poly(lactide), Poly(trimethylene carbonate), and Their Copolymers
Darensbourg, Donald J.; Choi, Wonsook; Karroonnirun, Osit; Bhuvanesh, Nattamai; Macromolecules 41 (2008) 3493–; doi:10.1021/ma800078t

data_1504432
_publ_section_title
;
 Ring-Opening Polymerization of Cyclic Monomers by Complexes Derived from
 Biocompatible Metals. Production of Poly(lactide), Poly(trimethylene
 carbonate), and Their Copolymers
;
_journal_issue                   10
_journal_name_full               Macromolecules
_journal_page_first              3493
_journal_paper_doi               10.1021/ma800078t
_journal_volume                  41
_journal_year                    2008
_chemical_formula_sum            'C46 H78 Ca2 Cl2 N4 O4'
_chemical_formula_weight         902.18
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.4608(10)
_cell_length_b                   19.4608(10)
_cell_length_c                   13.7940(9)
_cell_measurement_temperature    110(2)
_cell_volume                     5224.1(5)
_computing_cell_refinement
; 
  
 CELL-NOW (Sheldrick, 2003) and SAINT (BRUKER-NONIUS, 2003) 

;
_computing_data_collection       'FRAMBO (BRUKER-NONIUS, 2003)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'BRUKER GADDS D8 Discover'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1855
_diffrn_reflns_av_sigmaI/netI    0.1126
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35345
_diffrn_reflns_theta_full        63.13
_diffrn_reflns_theta_max         63.13
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    3.153
_exptl_absorpt_correction_T_max  0.9891
_exptl_absorpt_correction_T_min  0.9268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4172
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0675
_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^)+(0.0810P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                2224
_reflns_number_total             4172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma800078t-file004.cif
_cod_data_source_block           new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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      P4/n
_cod_database_code               1504432