2-(2,3-Dimethoxyphenyl)-6-hydroxy-4<i>H</i>-1-benzopyran-4-one (6-hydroxy-2',3'-dimethoxyflavone)
Wallet, J.-C.; Gaydou, E. M.; Mas, M.; Molins, E.; Miravitlles, C.; Acta Crystallographica Section C 49 (1993) 2030–2032; doi:10.1107/S0108270193005177

data_2001263
_publ_section_title
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 2-(2,3-Dimethoxyphenyl)-6-hydroxy-4<i>H</i>-1-benzopyran-4-one
 (6-hydroxy-2',3'-dimethoxyflavone)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2030
_journal_page_last               2032
_journal_paper_doi               10.1107/S0108270193005177
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C17 H14 O5'
_chemical_formula_weight         298.30
_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                 103.960(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.120(3)
_cell_length_b                   15.4070(10)
_cell_length_c                   10.573(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      50
_cell_measurement_theta_min      2
_cell_volume                     1441.8(6)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2792
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.1
_exptl_absorpt_correction_T_max  0.9991
_exptl_absorpt_correction_T_min  0.9309
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       Pseudoprismatic
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.35
_refine_ls_goodness_of_fit_obs   3.0
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     242
_refine_ls_number_reflns         1908
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.81
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~/\s(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.084
_reflns_number_observed          1983
_reflns_number_total             2534
_reflns_observed_criterion       F>2.0\s(F)
_cod_data_source_file            pa1047.cif
_cod_data_source_block           pa1047_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~/\s(F~o~)' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 4F~o~/\s(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2001263