Structural investigation of some lactides
Bolte, M.; Beck, H.; Nieger, M.; Egert, E.; Acta Crystallographica Section C 50 (1994) 1717–1721; doi:10.1107/S0108270194001629

data_2010216
_publ_section_title
;
 Structural investigation of some lactides
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1717
_journal_page_last               1721
_journal_paper_doi               10.1107/S0108270194001629
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C13 H22 O6'
_chemical_formula_weight         274.3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 99.74(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8990(10)
_cell_length_b                   11.0560(10)
_cell_length_c                   12.174(2)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1445.8(3)
_diffrn_measurement_device       'STOE-Siemens four circle'
_diffrn_measurement_method       '\w/2\q profile fitting'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3878
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       'Transparent needle'
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.21
_refine_ls_goodness_of_fit_obs   1.34
_refine_ls_hydrogen_treatment    'noref H(C) but refxyz H(O)'
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2168
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          2168
_reflns_number_total             2541
_reflns_observed_criterion       |F|>3\s(F)
_cod_data_source_file            na1070.cif
_cod_data_source_block           na1070_structure_3_of_4
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F) + 0.0004F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w=1/[\s^2^(F) +
0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010216