#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/17/2001729.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_2001729
loop_
_publ_author_name
'Jiang, A.'
'Hong, L.'
'See, R. F.'
'Churchill, M. R.'
_publ_section_title
;
 Structure of a hexasubstituted 1,3-dioxane compound derived from
 Meldrum's acid: C₄O₄(CH₃)₂(CH₂CO₂C₂H₅)₂
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1000
_journal_page_last               1001
_journal_paper_doi               10.1107/S0108270192011703
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 H20 O8'
_chemical_formula_weight         316.3
_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                 93.47(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.696(4)
_cell_length_b                   10.360(2)
_cell_length_c                   8.7330(10)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    295
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      12.5
_cell_volume                     1598.1(5)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       2θ(counter)-θ(crystal)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  1.27%
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4488
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.21
_refine_ls_goodness_of_fit_obs   1.60
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2103
_refine_ls_R_factor_obs          '6.51% (4.22% for F>6\s)'
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²(F)+0.0005F²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         '6.21% (5.64% for F>6\s)'
_reflns_number_observed          2103
_reflns_number_total             2103
_reflns_observed_criterion       F>0.5\s(F)
_cod_data_source_file            br1022.cif
_cod_data_source_block           br1022_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F)+0.0005F^2^]^-1^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
[\s^2^(F)+0.0005F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1598.0(5)
_cod_database_code               2001729
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .24110(10) .9589(2) -.1024(3) .0490(10)
C(12) .21410(10) 1.0855(3) -.0396(3) .0510(10)
O(12) .18430(10) 1.1658(2) -.1213(2) .0790(10)
O(13) .22230(10) 1.1102(2) .1084(2) .0690(10)
C(14) .2530(2) 1.0245(3) .2260(3) .0610(10)
O(15) .27920(10) .9041(2) .1649(2) .0640(10)
C(16) .27540(10) .8688(3) .0196(3) .0530(10)
O(16) .29970(10) .7648(2) -.0117(2) .0760(10)
C(17) .1917(2) .9945(3) .3317(3) .0740(10)
C(18) .3196(2) 1.0899(3) .3060(4) .0840(10)
C(22) .17380(10) .8922(3) -.1918(3) .0580(10)
C(23) .1093(2) .8622(3) -.0973(4) .0660(10)
O(23) .11260(10) .8590(3) .0389(3) .1260(10)
O(24) .04720(10) .8379(2) -.1810(3) .0930(10)
C(25) -.0211(2) .7990(5) -.1050(6) .109(2)
C(26) -.0254(3) .6625(5) -.0919(7) .128(2)
C(32) .29920(10) .9858(3) -.2248(3) .0620(10)
C(33) .3722(2) 1.0430(3) -.1642(4) .0630(10)
O(33) .38670(10) 1.0690(3) -.0322(3) .0970(10)
O(34) .41810(10) 1.0632(3) -.2730(2) .0900(10)
C(35) .4927(2) 1.1177(7) -.2280(5) .133(2)
C(36) .5211(3) 1.1825(7) -.3452(8) .202(4)
H(17A) .1501 .9541 .2746 .095(11)
H(17B) .2107 .9374 .4116 .106(12)
H(17C) .1748 1.0733 .3763 .083(9)
H(18B) .3043 1.1698 .3503 .103(11)
H(18C) .3402 1.0339 .3855 .077(10)
H(22A) .1914 .8136 -.2356 .081(9)
H(22B) .1555 .9470 -.2745 .074(9)
H(25A) -.0657 .8299 -.1615 .21(3)
H(25B) -.0196 .8366 -.0045 .19(3)
H(26A) -.0698 .6387 -.0406 .161(18)
H(26B) -.0276 .6249 -.1925 .24(3)
H(26C) .0188 .6317 -.0341 .30(5)
H(32A) .2768 1.0421 -.3021 .056(7)
H(32B) .3098 .9051 -.2730 .068(8)
H(35A) .5265 1.0478 -.2010 .16(2)
H(35B) .4899 1.1727 -.1401 .22(3)
H(36A) .5704 1.2158 -.3156 .157(16)
H(36B) .5243 1.1269 -.4325 .38(5)
H(36C) .4873 1.2527 -.3712 .31(4)
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
C(12) C(1) C(16) 113.7(2) yes
C(16) C(1) C(22) 110.1(2) yes
C(16) C(1) C(32) 109.9(2) yes
C(1) C(12) O(12) 121.6(2) yes
O(12) C(12) O(13) 117.9(2) yes
O(13) C(14) O(15) 112.7(2) yes
O(15) C(14) C(17) 108.0(2) yes
O(15) C(14) C(18) 107.6(2) yes
C(14) O(15) C(16) 126.6(2) yes
C(1) C(16) O(16) 121.9(2) yes
C(1) C(22) C(23) 114.1(2) yes
C(22) C(23) O(24) 112.3(3) yes
C(23) O(24) C(25) 119.2(3) yes
C(1) C(32) C(33) 115.1(2) yes
C(32) C(33) O(34) 111.7(2) yes
C(33) O(34) C(35) 117.2(3) yes
C(12) C(1) C(22) 108.7(2) yes
C(12) C(1) C(32) 109.3(2) yes
C(22) C(1) C(32) 104.8(2) yes
C(1) C(12) O(13) 120.5(2) yes
C(12) O(13) C(14) 126.5(2) yes
O(13) C(14) C(17) 108.1(2) yes
O(13) C(14) C(18) 107.9(2) yes
C(17) C(14) C(18) 112.6(2) yes
C(1) C(16) O(15) 120.1(2) yes
O(15) C(16) O(16) 118.1(2) yes
C(22) C(23) O(23) 124.8(3) yes
O(23) C(23) O(24) 122.9(3) yes
O(24) C(25) C(26) 111.1(4) yes
C(32) C(33) O(33) 124.3(3) yes
O(33) C(33) O(34) 124.0(3) yes
O(34) C(35) C(36) 111.1(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(12) 1.510(4) yes
C(1) C(22) 1.547(3) yes
C(12) O(12) 1.197(3) yes
O(13) C(14) 1.439(3) yes
C(14) C(17) 1.500(4) yes
O(15) C(16) 1.318(3) yes
C(22) C(23) 1.481(4) yes
C(23) O(24) 1.307(4) yes
C(25) C(26) 1.420(7) yes
C(33) O(33) 1.196(4) yes
O(34) C(35) 1.466(5) yes
C(1) C(16) 1.515(3) yes
C(1) C(32) 1.553(4) yes
C(12) O(13) 1.317(3) yes
C(14) O(15) 1.444(3) yes
C(14) C(18) 1.495(4) yes
C(16) O(16) 1.199(3) yes
C(23) O(23) 1.187(4) yes
O(24) C(25) 1.469(5) yes
C(32) C(33) 1.489(4) yes
C(33) O(34) 1.304(4) yes
C(35) C(36) 1.346(9) yes
