(2<i>RS</i>,3<i>SR</i>)-Diethyl 2,3-bis(3,4-dimethoxybenzoyl)succinate
Wang, Zhi-Guo; Chen, Ai-Hua; Hu, Sheng-Li; Wu, An-Xin; Acta Crystallographica Section E 61 (2005) o3172–o3173; doi:10.1107/S160053680502756X

data_2207036
_publ_section_title
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 (2<i>RS</i>,3<i>SR</i>)-Diethyl 2,3-bis(3,4-dimethoxybenzoyl)succinate
;
_journal_coeditor_code           OB6580
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3172
_journal_page_last               o3173
_journal_paper_doi               10.1107/S160053680502756X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C26 H30 O10'
_chemical_formula_moiety         'C26 H30 O10'
_chemical_formula_sum            'C26 H30 O10'
_chemical_formula_weight         502.50
_chemical_name_systematic
;
(2RS,3SR)-Diethyl 2,3-bis(3,4-dimethoxybenzoyl)succinate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                80.306(2)
_cell_angle_beta                 75.645(2)
_cell_angle_gamma                75.245(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5045(10)
_cell_length_b                   8.5868(10)
_cell_length_c                   9.0850(11)
_cell_measurement_reflns_used    2590
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.75
_cell_volume                     617.60(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3501
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             266
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.075P)^2^+0.1199P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                1851
_reflns_number_total             2140
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6580.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2207036
_cod_database_fobs_code          2207036