2(<i>RS</i>)-<i>r</i>-2-[(<i>RS</i>)-1-(4-Chlorobenzoyloxy)ethyl]-2-ethyl-1,3-dioxolan-<i>c</i>-4-ylmethyl-4-chlorobenzoate
Berens, U.; Raabe, G.; Acta Crystallographica Section C 50 (1994) 1271–1273; doi:10.1107/S0108270193014131

data_2009996
_publ_section_title
2(<i>RS</i>)-<i>r</i>-2-[(<i>RS</i>)-1-(4-Chlorobenzoyloxy)ethyl]-2-ethyl-1,3-dioxolan-<i>c</i>-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       \w/2\q
_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/\s^2^(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