Structure of 1,4-diethyl-3,5-dimethoxy-1,4-dihydrobenzoic acid
Soriano-García, M.; Iribe, R. V.; Silva, A. L.; Maldonado, L. A.; Acta Crystallographica Section C 49 (1993) 1404–1406; doi:10.1107/S0108270193000241

data_2001559
_publ_section_title
;
 Structure of 1,4-diethyl-3,5-dimethoxy-1,4-dihydrobenzoic acid
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1404
_journal_page_last               1406
_journal_paper_doi               10.1107/S0108270193000241
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C13 H20 O4'
_chemical_formula_weight         240.3
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 110.56(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.701(5)
_cell_length_b                   8.999(4)
_cell_length_c                   14.970(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      9
_cell_volume                     1349.8(11)
_diffrn_measurement_device       'Nicolet P3/F'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2094
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.18
_exptl_crystal_description       Plates
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.31
_refine_ls_goodness_of_fit_obs   1.32
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1448
_refine_ls_R_factor_obs          0.065
_refine_ls_shift/esd_max         0.025
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F~o~)+0.002(F~o~)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.095
_reflns_number_observed          1448
_reflns_number_total             1954
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            ha1030.cif
_cod_data_source_block           ha1030_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'[\s^2^(F~o~)+0.002(F~o~)^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~o~)+0.002(F~o~)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1349.0(10)
_cod_database_code               2001559