Dicationic and zwitterionic catalysts for the amine-initiated, immortal ring-opening polymerisation of rac-lactide: facile synthesis of amine-terminated, highly heterotactic PLA.
Clark, Lawrence; Cushion, Michael G; Dyer, Hellen E; Schwarz, Andrew D; Duchateau, Robbert; Mountford, Philip; Chemical communications (Cambridge, England) 46 (2009) 273–275; doi:10.1039/b919162c

data_7105152
_publ_section_title
;
 Dicationic and zwitterionic catalysts for the amine-initiated,
 immortal ring-opening polymerisation of rac-lactide: facile synthesis
 of amine-terminated, highly heterotactic PLA.
;
_journal_issue                   2
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              273
_journal_page_last               275
_journal_paper_doi               10.1039/b919162c
_journal_volume                  46
_journal_year                    2009
_chemical_formula_moiety         'C68 H109 N4 O4 Y1 , 0.25(C5 H12)'
_chemical_formula_sum            'C69.25 H112 N4 O4 Y'
_chemical_formula_weight         1153.58
_chemical_name_common            'Y(O2NN')(HO2NN') . 0.25 (C5H12)'
_chemical_name_systematic
;
Y(O2NN')(HO2NN') . 0.25 (C5H12)
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                70.8143(6)
_cell_angle_beta                 78.2002(6)
_cell_angle_gamma                87.5521(6)
_cell_formula_units_Z            2
_cell_length_a                   13.4513(2)
_cell_length_b                   16.7098(2)
_cell_length_c                   18.4363(2)
_cell_measurement_reflns_used    15720
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     3829.69(9)
_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 0.991
_diffrn_measured_fraction_theta_max 0.990
_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  0.049
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29862
_diffrn_reflns_theta_full        26.919
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         5.106
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.000
_exptl_crystal_description       plate
_exptl_crystal_F_000             1253
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.58
_refine_diff_density_min         -1.04
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0871
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         10416
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.005
_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:
0.416 -0.680 0.359E-01 -0.381
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0811
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0573
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              21
_reflns_limit_k_min              -20
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                10416
_reflns_number_total             17382
_reflns_threshold_expression     I>3.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.85
_oxford_diffrn_Wilson_scale      38.14
_cod_data_source_file            b919162c.txt
_cod_data_source_block           Compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C69.25 H112 N4 O4 Y1'
_cod_database_code               7105152