#------------------------------------------------------------------------------
#$Date: 2025-08-19 08:12:48 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301798 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010214.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010214
loop_
_publ_author_name
'Bolte, M.'
'Beck, H.'
'Nieger, M.'
'Egert, E.'
_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            'C12 H12 O4'
_chemical_formula_weight         220.2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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                   5.9950(10)
_cell_length_b                   9.0800(10)
_cell_length_c                   20.379(2)
_cell_measurement_reflns_used    55
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1109.3(2)
_diffrn_measurement_device       'Stoe-Siemens four circle'
_diffrn_measurement_method       '\w/2\q profile fitting (Clegg, 1981)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1236
_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    1.319
_exptl_crystal_description       'Transparent plate'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.22
_refine_ls_goodness_of_fit_obs   0.99
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     148
_refine_ls_number_reflns         892
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.001
_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         0.045
_reflns_number_observed          892
_reflns_number_total             1157
_reflns_observed_criterion       |F|>3\s(F)
_cod_data_source_file            na1070.cif
_cod_data_source_block           na1070_structure_1_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        1109.3(4)
_cod_database_code               2010214
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .0713(4) .5764(3) .57390(10) .0470(10)
C(2) .2099(6) .6140(4) .5249(2) .0440(10)
O(2) .3274(4) .7194(3) .53150(10) .0700(10)
C(3) .2095(5) .5149(4) .4652(2) .0400(10)
O(4) -.0122(4) .4576(2) .45190(10) .0400(10)
C(5) -.1339(5) .4092(3) .5018(2) .0390(10)
O(5) -.3058(4) .3453(3) .49100(10) .0530(10)
C(6) -.0496(6) .4388(4) .5699(2) .0410(10)
C(61) -.2356(8) .4452(5) .6196(2) .062(2)
C(1') .2868(7) .5954(4) .4043(2) .0550(10)
C(2') .3088(6) .4978(4) .3448(2) .0440(10)
C(3') .1403(7) .4840(5) .2993(2) .060(2)
C(4') .1633(8) .3937(6) .2451(2) .077(2)
C(5') .3546(9) .3161(5) .2355(2) .070(2)
C(6') .5232(8) .3286(5) .2797(2) .067(2)
C(7') .5022(7) .4188(4) .3342(2) .0540(10)
H(3) .3102 .4358 .4751 .049
H(6) .0474 .3576 .5798 .050
H(61a) -.3103 .3518 .6215 .075
H(61b) -.3407 .5205 .6078 .075
H(61c) -.1720 .4675 .6616 .075
H(1'a) .4298 .6385 .4133 .068
H(1'b) .1812 .6718 .3946 .068
H(3') .0041 .5380 .3054 .074
H(4') .0435 .3857 .2140 .093
H(5') .3703 .2533 .1978 .086
H(6') .6587 .2742 .2731 .082
H(7') .6235 .4267 .3647 .067
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) C(2) C(3) 116.4(3) no
C(2) C(3) O(4) 111.4(3) no
C(3) O(4) C(5) 118.6(3) no
O(4) C(5) C(6) 117.7(3) no
O(1) C(6) C(5) 112.0(3) no
C(2) O(1) C(6) 119.2(3) no
O(5) C(5) C(6) 122.9(3) no
O(1) C(6) C(61) 107.4(3) no
C(3) C(1') C(2') 113.7(3) no
C(1') C(2') C(7') 120.3(3) no
C(2') C(3') C(4') 121.2(4) no
C(4') C(5') C(6') 119.2(4) no
C(2') C(7') C(6') 120.6(4) no
O(1) C(2) O(2) 119.0(3) no
O(2) C(2) C(3) 124.5(3) no
C(2) C(3) C(1') 111.8(3) no
O(4) C(3) C(1') 107.5(3) no
O(4) C(5) O(5) 119.4(3) no
C(5) C(6) C(61) 112.3(3) no
C(1') C(2') C(3') 122.1(4) no
C(3') C(2') C(7') 117.6(4) no
C(3') C(4') C(5') 120.4(4) no
C(5') C(6') C(7') 120.9(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(2) 1.343(4) no
C(2) C(3) 1.515(5) no
C(3) O(4) 1.453(4) no
O(4) C(5) 1.326(4) no
C(5) C(6) 1.503(5) no
O(1) C(6) 1.447(4) no
C(2) O(2) 1.196(4) no
C(5) O(5) 1.203(4) no
C(1') C(2') 1.508(5) no
C(2') C(7') 1.381(6) no
C(4') C(5') 1.360(7) no
C(6') C(7') 1.386(6) no
C(3) C(1') 1.512(5) no
C(6) C(61) 1.506(5) no
C(2') C(3') 1.377(6) no
C(3') C(4') 1.384(7) no
C(5') C(6') 1.359(7) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
O(1) C(2) C(3) O(4) 35.3(4) no
C(2) C(3) O(4) C(5) -43.5(4) no
C(3) O(4) C(5) C(6) 9.6(4) no
O(4) C(5) C(6) O(1) 32.4(4) no
C(5) C(6) O(1) C(2) -40.4(4) no
C(6) O(1) C(2) C(3) 6.3(4) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139057394
