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_2010217
_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            'C15 H22 O6'
_chemical_formula_weight         298.3
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 102.91(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5030(10)
_cell_length_b                   19.330(2)
_cell_length_c                   10.957(2)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1549.0(4)
_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  0.016
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5511
_diffrn_reflns_theta_max         25
_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    1.279
_exptl_crystal_description       'Transparent block'
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.28
_refine_ls_goodness_of_fit_obs   1.27
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     404
_refine_ls_number_reflns         4440
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s^2^(F) + 0.0005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          4440
_reflns_number_total             4997
_reflns_observed_criterion       |F|>4\s(F)
_cod_data_source_file            na1070.cif
_cod_data_source_block           na1070_structure_4_of_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F) + 0.0005F^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) +
0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1549.0(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2010217