#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010216.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_2010216
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_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_scheme      'w=1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          2168
_reflns_number_total             2541
_reflns_observed_criterion       |F|>3\s(F)
_[local]_cod_data_source_file    na1070.cif
_[local]_cod_data_source_block   na1070_structure_3_of_4
_cod_database_code               2010216
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .22450(10) .19880(10) .11750(10) .0410(10)
C(2) .1551(2) .2976(2) .10020(10) .0340(10)
O(2) .09440(10) .31450(10) .00910(10) .0550(10)
C(3) .1563(2) .38960(10) .19250(10) .0300(10)
O(4) .26720(10) .37390(10) .27620(10) .0360(10)
C(5) .3088(2) .2632(2) .30970(10) .0360(10)
O(5) .3688(2) .25250(10) .40030(10) .0650(10)
C(6) .2855(2) .15970(10) .22680(10) .0320(10)
C(31) .1678(2) .5162(2) .1465(2) .0460(10)
C(32) .0406(2) .37200(10) .25070(10) .0310(10)
O(32) .04600(10) .24810(10) .28590(10) .0390(10)
C(33) -.0811(2) .3888(2) .1705(2) .0460(10)
C(34) .0457(2) .4561(2) .3504(2) .0460(10)
C(61) .4065(2) .09350(10) .21130(10) .0340(10)
C(62) .5031(2) .1826(2) .1816(2) .0510(10)
C(63) .4578(2) .0233(2) .3182(2) .0490(10)
C(64) .3776(2) .0040(2) .11470(10) .0400(10)
O(65) .28650(10) -.07960(10) .13620(10) .0520(10)
C(66) .2640(2) -.1712(2) .0549(2) .0600(10)
H(6) .2323 .1056 .2587 .038
H(31a) .0935 .5362 .0953 .055
H(31b) .2382 .5203 .1088 .055
H(31c) .1788 .5724 .2074 .055
H(33a) -.0873 .4697 .1413 .055
H(33b) -.1466 .3750 .2127 .055
H(33c) -.0884 .3321 .1101 .055
H(34a) .0421 .5388 .3261 .055
H(34b) .1206 .4431 .4030 .055
H(34c) -.0252 .4386 .3850 .055
H(62a) .5314 .2358 .2430 .062
H(62b) .4674 .2294 .1177 .062
H(62c) .5723 .1367 .1644 .062
H(63a) .4838 .0797 .3776 .058
H(63b) .5277 -.0247 .3061 .058
H(63c) .3942 -.0285 .3378 .058
H(64a) .4522 -.0388 .1065 .047
H(64b) .3471 .0473 .0472 .047
H(66a) .1986 -.2207 .0743 .072
H(66b) .3364 -.2200 .0528 .072
H(66c) .2370 -.1354 -.0170 .072
H(32) .061(2) .247(2) .3507(19) .060
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) 120.20(10) no
C(2) C(3) O(4) 110.00(10) no
C(3) O(4) C(5) 121.30(10) no
O(4) C(5) C(6) 118.30(10) no
O(1) C(6) C(5) 112.60(10) no
C(2) O(1) C(6) 123.50(10) no
O(4) C(3) C(31) 104.90(10) no
O(4) C(3) C(32) 107.90(10) no
C(5) C(6) C(61) 112.80(10) no
C(3) C(32) C(33) 112.20(10) no
C(3) C(32) C(34) 111.20(10) no
C(32) O(32) H(32) 108.2(16) no
C(6) C(61) C(63) 109.30(10) no
C(62) C(61) C(64) 107.20(10) no
C(61) C(64) O(65) 109.90(10) no
O(1) C(2) O(2) 118.90(10) no
O(2) C(2) C(3) 120.90(10) no
C(2) C(3) C(31) 109.60(10) no
C(2) C(3) C(32) 110.30(10) no
C(31) C(3) C(32) 113.90(10) no
O(4) C(5) O(5) 118.5(2) no
O(5) C(5) C(6) 123.0(2) no
O(1) C(6) C(61) 107.30(10) no
C(3) C(32) O(32) 105.00(10) no
O(32) C(32) C(33) 107.30(10) no
O(32) C(32) C(34) 110.50(10) no
C(6) C(61) C(62) 111.10(10) no
C(6) C(61) C(64) 109.40(10) no
C(63) C(61) C(64) 108.80(10) no
C(64) O(65) C(66) 112.6(2) 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) 1.325(2) no
C(2) C(3) 1.514(2) no
C(3) O(4) 1.453(2) no
O(4) C(5) 1.344(2) no
C(5) C(6) 1.518(2) no
O(1) C(6) 1.449(2) no
C(2) O(2) 1.206(2) no
C(5) O(5) 1.189(2) no
C(3) C(32) 1.559(2) no
C(6) C(61) 1.547(2) no
C(32) C(33) 1.519(2) no
O(32) H(32) 0.78(2) no
C(61) C(63) 1.537(2) no
C(64) O(65) 1.413(2) no
C(3) C(31) 1.520(2) no
C(32) O(32) 1.433(2) no
C(32) C(34) 1.522(2) no
C(61) C(62) 1.530(3) no
C(61) C(64) 1.529(2) no
O(65) C(66) 1.408(2) 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) 19.3(2) no
C(2) C(3) O(4) C(5) -41.3(2) no
C(3) O(4) C(5) C(6) 30.6(2) no
O(4) C(5) C(6) O(1) 2.9(2) no
C(5) C(6) O(1) C(2) -24.2(2) no
C(6) O(1) C(2) C(3) 12.3(2) no