Structure of 6-hydroxyflavone
Seetharaman, J.; Rajan, S. S.; Acta Crystallographica Section C 48 (1992) 1714–1715; doi:10.1107/S0108270192005456

data_2000641
_publ_section_title
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 Structure of 6-hydroxyflavone
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1714
_journal_page_last               1715
_journal_paper_doi               10.1107/S0108270192005456
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C15 H10 O3'
_chemical_formula_weight         238
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                89.368(4)
_cell_angle_beta                 76.092(3)
_cell_angle_gamma                86.412(4)
_cell_formula_units_Z            2
_cell_length_a                   5.2360(10)
_cell_length_b                   10.246(2)
_cell_length_c                   10.884(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     565.67(19)
_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  0.03
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1794
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.76
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      1.411(3)
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.3092
_refine_diff_density_min         -0.2024
_refine_ls_goodness_of_fit_obs   0.783
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1336
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.00189
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.01939F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          1336
_reflns_number_total             1794
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1005.cif
_cod_data_source_block           li1005_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.01939F^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)+0.01939F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        565.7(3)
_cod_database_code               2000641