(<i>Z</i>)-2,3-Bis(3,4-dimethoxyphenyl)propenoic Acid
Stomberg, R.; Li, S.; Lundquist, K.; Acta Crystallographica Section C 51 (1995) 2698–2700; doi:10.1107/S0108270195009140

data_2004230
_publ_section_title
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 (<i>Z</i>)-2,3-Bis(3,4-dimethoxyphenyl)propenoic Acid
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2698
_journal_page_last               2700
_journal_paper_doi               10.1107/S0108270195009140
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C19 H20 O6'
_chemical_formula_weight         344.36
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.884(3)
_cell_length_b                   26.179(2)
_cell_length_c                   7.286(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      19.9
_cell_measurement_theta_min      11.3
_cell_volume                     1694.5(7)
_computing_cell_refinement       TEXSAN
_computing_data_collection
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Rigaku AFC-6R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2945
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        -0.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.16
_refine_ls_hydrogen_treatment    'noref, except for H(O6)'
_refine_ls_number_parameters     229
_refine_ls_number_reflns         887
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.05(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          1701
_reflns_number_total             1777
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1190.cif
_cod_data_source_block           cr1190a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.05(F~o~)^2^]' 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~o~) + 0.05(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1694.6(8)
_cod_database_code               2004230