5,6-Dihydroxy-7-methoxyflavone
Shoja, M.; Acta Crystallographica Section C 50 (1994) 771–773; doi:10.1107/S0108270193010741

data_2009685
_publ_section_title
;
 5,6-Dihydroxy-7-methoxyflavone
;
_journal_coeditor_code           CR1070
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              771
_journal_page_last               773
_journal_paper_doi               10.1107/S0108270193010741
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H12 O5'
_chemical_formula_weight         284.27
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 91.32(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.7840(10)
_cell_length_b                   16.112(2)
_cell_length_c                   8.3970(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      16
_cell_volume                     1323.4(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.021
_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       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2200
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.92
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_meas      1.3
_exptl_crystal_description       'needle shaped'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.31
_refine_ls_extinction_coef       7.2E-06
_refine_ls_extinction_method     'Gaussian (Zachariasen)'
_refine_ls_goodness_of_fit_obs   1.364
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     239
_refine_ls_number_reflns         1292
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=4F^2^/[\s(I)^2^+(0.04F^2^)^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          1292
_reflns_number_total             2108
_reflns_observed_criterion       |F~o~|>3\s(|F~o~|)
_cod_data_source_file            cr1070.cif
_cod_data_source_block           cr1070_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-17

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=4F^2^/[\s(I)^2^+(0.04F^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=4F^2^/[\s(I)^2^+(0.04F^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1323.3(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009685