Functional lactide monomers: methodology and polymerization.
Gerhardt, Warren W.; Noga, David E.; Hardcastle, Kenneth I.; García, Andrés J; Collard, David M.; Weck, Marcus; Biomacromolecules 7 (2006) 1735–1742; doi:10.1021/bm060024j

data_1505674
_publ_section_title
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 Functional lactide monomers: methodology and polymerization.
;
_journal_issue                   6
_journal_name_full               Biomacromolecules
_journal_page_first              1735
_journal_page_last               1742
_journal_paper_doi               10.1021/bm060024j
_journal_volume                  7
_journal_year                    2006
_chemical_formula_moiety         'C17 H21 N O6'
_chemical_formula_sum            'C17 H21 N O6'
_chemical_formula_weight         335.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.997(10)
_cell_angle_beta                 92.826(11)
_cell_angle_gamma                90.042(13)
_cell_formula_units_Z            2
_cell_length_a                   4.950(1)
_cell_length_b                   5.1931(9)
_cell_length_c                   33.200(7)
_cell_measurement_reflns_used    1244
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      49.10
_cell_measurement_theta_min      2.67
_cell_volume                     851.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.870
_diffrn_measured_fraction_theta_max 0.870
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            3084
_diffrn_reflns_theta_full        51.49
_diffrn_reflns_theta_max         51.49
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_correction_T_min  0.5784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10, Sheldrick 2003'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.823
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(7)
_refine_ls_extinction_coef       0.0019(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         2241
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1184P)^2^+2.1021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.2059
_reflns_number_gt                1989
_reflns_number_total             2241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bm060024jsi20060110_052517.cif
_cod_data_source_block           WG_Lysi
_cod_depositor_comments
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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_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      P1
_cod_database_code               1505674