#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/99/2009996.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_2009996
loop_
_publ_author_name
'Berens, U.'
'Raabe, G.'
_publ_section_title
2(RS)-r-2-[(RS)-1-(4-Chlorobenzoyloxy)ethyl]-2-ethyl-1,3-dioxolan-c-4-ylmethyl-4-chlorobenzoate
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1271
_journal_page_last               1273
_journal_paper_doi               10.1107/S0108270193014131
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C22 H22 Cl2 O6'
_chemical_formula_weight         453.32
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 91.343(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.171(2)
_cell_length_b                   11.360(2)
_cell_length_c                   16.118(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.33
_cell_measurement_theta_min      10.12
_cell_volume                     2227.9(8)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5820
_diffrn_reflns_theta_max         28.8
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.3304
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       Irregular
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.3
_refine_diff_density_min         -0.4
_refine_ls_extinction_coef       'r = 2997 (308)'
_refine_ls_extinction_method     'Zachariasen (1967);Larson (1970)'
_refine_ls_goodness_of_fit_obs   2.627
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3269
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          3269
_reflns_number_total             5342
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sh1081.cif
_cod_data_source_block           sh1081_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2227.98
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2009996
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl(16) 1.28907(5) .37312(8) .80315(5) .0885(3)
Cl(24) .54589(7) .13982(7) .44318(5) .0865(3)
O(1) .67180(10) .7101(2) .81280(10) .0650(7)
O(3) .50790(10) .64740(10) .86050(10) .0547(6)
O(11) .75750(10) .4800(2) .83470(10) .0648(7)
O(12) .7579(2) .4423(3) .69960(10) .1140(10)
O(19) .43130(10) .58480(10) .69190(10) .0554(6)
O(20) .26790(10) .5745(2) .62560(10) .0729(7)
C(2) .6232(2) .6269(2) .86520(10) .0504(8)
C(4) .4830(2) .7271(2) .7945(2) .0565(9)
C(5) .5915(2) .7448(2) .7522(2) .0650(10)
C(6) .6675(2) .6464(3) .9528(2) .0690(10)
C(7) .6462(3) .7691(3) .9846(2) .115(2)
C(8) .3903(2) .6818(2) .7404(2) .0599(9)
C(9) .6398(2) .5023(2) .8326(2) .0592(9)
C(10) .5839(2) .4075(3) .8813(2) .0900(10)
C(12) .8053(2) .4522(3) .7643(2) .0610(10)
C(13) .9261(2) .4325(2) .77640(10) .0496(8)
C(14) .9792(2) .4505(2) .85180(10) .0549(9)
C(15) 1.0910(2) .4329(2) .8599(2) .0600(10)
C(16) 1.1490(2) .3976(2) .7931(2) .0570(9)
C(17) 1.0973(3) .3795(3) .7181(2) .0750(10)
C(18) .9859(2) .3970(3) .7101(2) .0730(10)
C(20) .3603(2) .5386(2) .63570(10) .0540(9)
C(21) .4090(2) .4403(2) .58910(10) .0480(8)
C(22) .3412(2) .3741(3) .5373(2) .0610(10)
C(23) .3820(2) .2814(3) .4926(2) .0660(10)
C(24) .4927(2) .2569(2) .4991(2) .0584(9)
C(25) .5627(2) .3227(2) .54890(10) .0559(9)
C(26) .5202(2) .4136(2) .59440(10) .0520(8)
H(4) .4579 .7990 .8201 .065
H(51) .5984 .6920 .7021 .065
H(52) .6045 .8237 .7412 .065
H(61) .7470 .6260 .9535 .065
H(62) .6281 .5839 .9931 .065
H(71) .6862 .8154 .9448 .065
H(72) .5616 .7951 .9724 .065
H(73) .6829 .7807 1.0356 .065
H(81) .3324 .6512 .7729 .065
H(82) .3635 .7442 .6996 .065
H(9) .6155 .5050 .7759 .065
H(101) .6160 .4097 .9406 .065
H(102) .5033 .4307 .8884 .065
H(103) .5934 .3379 .8517 .065
H(14) .9366 .4736 .8974 .065
H(15) 1.1250 .4475 .9102 .065
H(17) 1.1413 .3573 .6722 .065
H(18) .9507 .3909 .6604 .065
H(22) .2659 .4001 .5322 .065
H(23) .3368 .2340 .4543 .065
H(25) .6443 .3072 .5541 .065
H(26) .5661 .4573 .6330 .065
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(2) O(1) C(5) 107.9(2) yes
C(2) O(3) C(4) 109.6(2) yes
C(12) O(11) C(9) 118.3(2) yes
C(20) O(19) C(8) 115.9(2) yes
O(1) C(2) O(3) 106.6(2) yes
O(1) C(2) C(9) 110.9(2) yes
O(3) C(2) C(6) 110.7(2) yes
O(3) C(2) C(9) 105.8(2) yes
C(6) C(2) C(9) 114.2(2) yes
O(3) C(4) C(8) 111.1(2) yes
O(3) C(4) C(5) 104.4(2) yes
C(8) C(4) C(5) 115.8(2) yes
O(1) C(5) C(4) 104.2(2) yes
C(7) C(6) C(2) 113.1(2) yes
O(19) C(8) C(4) 108.1(2) yes
O(11) C(9) C(10) 108.6(2) yes
O(11) C(9) C(2) 107.0(2) yes
C(10) C(9) C(2) 114.8(2) yes
O(12) C(12) O(11) 124.2(2) yes
O(12) C(12) C(13) 123.8(2) yes
O(11) C(12) C(13) 112.0(2) yes
C(18) C(13) C(14) 119.0(2) yes
C(18) C(13) C(12) 118.8(2) yes
C(14) C(13) C(12) 122.2(2) yes
C(13) C(14) C(15) 120.2(2) yes
C(16) C(15) C(14) 119.8(2) yes
C(15) C(16) C(17) 120.5(2) yes
C(15) C(16) Cl(16) 120.0(2) yes
C(17) C(16) Cl(16) 119.4(2) yes
C(16) C(17) C(18) 119.7(3) yes
C(13) C(18) C(17) 120.8(2) yes
O(20) C(20) O(19) 122.9(2) yes
O(20) C(20) C(21) 124.8(2) yes
O(19) C(20) C(21) 112.3(2) yes
C(22) C(21) C(26) 119.1(2) yes
C(22) C(21) C(20) 118.5(2) yes
C(26) C(21) C(20) 122.4(2) yes
C(23) C(22) C(21) 121.0(2) yes
C(22) C(23) C(24) 118.7(2) yes
C(25) C(24) C(23) 121.6(2) yes
C(25) C(24) Cl(24) 118.9(2) yes
C(23) C(24) Cl(24) 119.4(2) yes
C(26) C(25) C(24) 118.9(2) yes
C(25) C(26) C(21) 120.7(2) yes
H(4) C(4) O(3) 106.3(2) no
H(4) C(4) C(8) 107.2(2) no
H(4) C(4) C(5) 111.6(2) no
H(52) C(5) O(1) 106.3(2) no
H(52) C(5) C(4) 111.6(2) no
H(51) C(5) O(1) 108.4(2) no
H(51) C(5) C(4) 111.7(2) no
H(61) C(6) C(7) 112.7(3) no
H(61) C(6) C(2) 107.5(2) no
H(62) C(6) C(7) 108.6(2) no
H(62) C(6) C(2) 108.0(2) no
H(73) C(7) C(6) 110.3(3) no
H(71) C(7) C(6) 100.5(3) no
H(72) C(7) C(6) 111.0(3) no
H(81) C(8) O(19) 106.7(2) no
H(81) C(8) C(4) 111.1(2) no
H(82) C(8) O(19) 107.0(2) no
H(82) C(8) C(4) 111.3(2) no
H(9) C(9) O(11) 108.1(2) no
H(9) C(9) C(10) 112.9(2) no
H(9) C(9) C(2) 105.1(2) no
H(103) C(10) C(9) 106.2(3) no
H(101) C(10) C(9) 107.6(2) no
H(102) C(10) C(9) 108.7(3) no
H(14) C(14) C(13) 118.1(2) no
H(14) C(14) C(15) 121.6(2) no
H(15) C(15) C(16) 121.4(3) no
H(15) C(15) C(14) 118.8(3) no
H(17) C(17) C(16) 117.9(3) no
H(17) C(17) C(18) 122.4(3) no
H(18) C(18) C(13) 117.7(3) no
H(18) C(18) C(17) 121.3(3) no
H(22) C(22) C(23) 123.0(3) no
H(22) C(22) C(21) 115.9(3) no
H(23) C(23) C(22) 123.2(3) no
H(23) C(23) C(24) 118.1(3) no
H(25) C(25) C(26) 117.9(2) no
H(25) C(25) C(24) 123.2(3) no
H(26) C(26) C(25) 120.8(2) no
H(26) C(26) C(21) 118.5(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cl(16) C(16) 1.731(2) yes
Cl(24) C(24) 1.739(3) yes
O(1) C(2) 1.406(3) yes
O(1) C(5) 1.422(3) yes
O(3) C(2) 1.424(3) yes
O(3) C(4) 1.424(3) yes
O(11) C(12) 1.325(3) yes
O(11) C(9) 1.454(3) yes
O(12) C(12) 1.186(3) yes
O(19) C(20) 1.343(3) yes
O(19) C(8) 1.446(3) yes
O(20) C(20) 1.204(3) yes
C(2) C(6) 1.516(3) yes
C(2) C(9) 1.524(4) yes
C(4) C(8) 1.501(3) yes
C(4) C(5) 1.514(4) yes
C(6) C(7) 1.510(5) yes
C(9) C(10) 1.504(4) yes
C(12) C(13) 1.496(3) yes
C(13) C(18) 1.369(4) yes
C(13) C(14) 1.378(3) yes
C(14) C(15) 1.379(4) yes
C(15) C(16) 1.361(4) yes
C(16) C(17) 1.365(4) yes
C(17) C(18) 1.373(4) yes
C(20) C(21) 1.478(3) yes
C(21) C(22) 1.382(3) yes
C(21) C(26) 1.387(3) yes
C(22) C(23) 1.375(4) yes
C(23) C(24) 1.378(4) yes
C(24) C(25) 1.378(4) yes
C(25) C(26) 1.376(4) yes
C(4) H(4) .968(3) no
C(5) H(52) .928(3) no
C(5) H(51) 1.010(3) no
C(6) H(61) .994(3) no
C(6) H(62) 1.082(3) no
C(7) H(73) .935(3) no
C(7) H(71) .970(4) no
C(7) H(72) 1.085(4) no
C(8) H(81) .954(2) no
C(8) H(82) 1.015(3) no
C(9) H(9) .955(3) no
C(10) H(103) .933(3) no
C(10) H(101) 1.024(3) no
C(10) H(102) 1.025(3) no
C(14) H(14) .947(2) no
C(15) H(15) .917(3) no
C(17) H(17) .957(3) no
C(18) H(18) .903(3) no
C(22) H(22) .965(2) no
C(23) H(23) .978(3) no
C(25) H(25) 1.010(2) no
C(26) H(26) .964(2) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
C(26) O(12) 3.335(3) yes
