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_2010215
_publ_section_title
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 Structural investigation of some lactides
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_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            'C17 H22 O6'
_chemical_formula_weight         322.4
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4050(10)
_cell_length_b                   8.3540(10)
_cell_length_c                   17.1420(10)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1633.2(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  0.008
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1500
_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    1.311
_exptl_crystal_description       'Transparent block'
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.8
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.12
_refine_ls_goodness_of_fit_obs   1.14
_refine_ls_hydrogen_treatment    'noref H(C) but refxyz H(O)'
_refine_ls_number_parameters     224
_refine_ls_number_reflns         1361
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.02
_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         0.041
_reflns_number_observed          1361
_reflns_number_total             1490
_reflns_observed_criterion       |F|>3\s(F)
_cod_data_source_file            na1070.cif
_cod_data_source_block           na1070_structure_2_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) + 0.0005F^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 
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_cod_database_code               2010215