(<i>Z</i>)-2-(2-Methoxyphenoxy)-3-(4-methoxyphenyl)propenoic acid
Stomberg, R.; Ibrahim, W.; Li, S.; Lundquist, K.; Westermark, U.; Acta Crystallographica Section C 50 (1994) 2019–2022; doi:10.1107/S010827019400329X

data_2010231
_publ_section_title
;
 (<i>Z</i>)-2-(2-Methoxyphenoxy)-3-(4-methoxyphenyl)propenoic acid
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2019
_journal_page_last               2022
_journal_paper_doi               10.1107/S010827019400329X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C17 H16 O5'
_chemical_formula_sum            'C17 H16 O5'
_chemical_formula_weight         300.31
_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_type_scat_source           IntTabIV
_cell_angle_alpha                105.64(2)
_cell_angle_beta                 102.10(2)
_cell_angle_gamma                113.63(2)
_cell_formula_units_Z            2
_cell_length_a                   10.113(2)
_cell_length_b                   10.546(2)
_cell_length_c                   8.6180(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      21.6
_cell_volume                     756.5(3)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2401
_diffrn_reflns_theta_max         60.0
_diffrn_standards_decay_%        '-2.3, -1.3, -6.8'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.77
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.37
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     263
_refine_ls_number_reflns         1692
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.03(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          1802
_reflns_number_total             2253
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1137.cif
_cod_data_source_block           ab1137a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) + 0.03(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~) +
0.03(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2010231