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#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/48/2004804.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004804
loop_
_publ_author_name
'Molins, E.'
'Miravitlles, C.'
'Wallet, J.-C.'
'Gaydou, E. M.'
_publ_section_title
;
 2',6'-Dihydroxyflavone and a New Polymorph of 2'-Hydroxyflavonol
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              925
_journal_page_last               929
_journal_paper_doi               10.1107/S0108270195013679
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C15 H10 O4'
_chemical_formula_weight         254.24
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 102.15(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.285(2)
_cell_length_b                   7.726(1)
_cell_length_c                   16.927(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      16
_cell_volume                     2337.7(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3640
_diffrn_reflns_theta_max         30.4
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   'empirical via \y scan (MolEN; Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.187
_refine_ls_extinction_coef       0.0046(9)
_refine_ls_extinction_method     empirical
_refine_ls_goodness_of_fit_obs   0.786
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3529
_refine_ls_R_factor_obs          0.0424
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
w = 1/[\s^2^(F~o~)^2^ + (0.0715P)^2^ + 0.7135P]
where P = [max(0,F~o~^2^) + 2F~c~^2^]/3
;
_refine_ls_wR_factor_obs         0.1290
_reflns_number_observed          2268
_reflns_number_total             3529
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            pa1197.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004804
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,-y,-z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .0142(1) -.0237(1) .6613(1) .043(1)
C(2) .0481(1) .1347(2) .6671(1) .037(1)
C(3) .0226(1) .2616(2) .6125(1) .036(1)
O(3) .0592(1) .4159(2) .6195(1) .047(1)
C(4) -.0409(1) .2368(2) .5471(1) .037(1)
O(4) -.0638(1) .3536(2) .4976(1) .051(1)
C(5) -.1356(1) .0202(2) .4804(1) .047(1)
C(6) -.1651(1) -.1431(3) .4773(1) .057(1)
C(7) -.1350(1) -.2649(3) .5362(1) .060(1)
C(8) -.0758(1) -.2241(2) .5975(1) .052(1)
C(9) -.0456(1) -.0576(2) .6002(1) .039(1)
C(10) -.0748(1) .0660(2) .5425(1) .037(1)
C(1') .1144(1) .1394(2) .7340(1) .042(1)
C(2') .1341(1) .2817(2) .7850(1) .048(1)
O(2') .0939(1) .4308(2) .7794(1) .061(1)
C(3') .1962(1) .2705(3) .8488(1) .063(1)
C(4') .2391(1) .1234(4) .8613(1) .070(1)
C(5') .2212(1) -.0172(4) .8104(1) .068(1)
C(6') .1586(1) -.0105(3) .7480(1) .055(1)
H(3) .0479(14) .4779(32) .5786(16) .075(2)
H(5) -.1545(13) .1114(33) .4401(16) .075(2)
H(6) -.2046(14) -.1768(31) .4349(16) .075(2)
H(7) -.1555(14) -.3813(33) .5345(15) .075(2)
H(8) -.0545(14) -.3045(34) .6409(16) .075(2)
H(2') .0766(14) .4547(33) .7273(18) .075(2)
H(3') .2079(14) .3788(33) .8834(16) .075(2)
H(4') .2830(14) .1234(30) .9052(16) .075(2)
H(5') .2502(14) -.1217(34) .8167(16) .075(2)
H(6') .1439(14) -.1124(33) .7137(16) .075(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(9) O(1) C(2) 120.44(11) yes
C(3) C(2) O(1) 120.73(13) yes
C(3) C(2) C(1') 127.78(14) yes
O(1) C(2) C(1') 111.38(12) yes
C(2) C(3) O(3) 118.73(13) yes
C(2) C(3) C(4) 122.18(13) yes
O(3) C(3) C(4) 119.08(12) yes
O(4) C(4) C(3) 121.64(14) yes
O(4) C(4) C(10) 122.97(14) yes
C(3) C(4) C(10) 115.37(12) yes
C(6) C(5) C(10) 120.3(2) yes
C(5) C(6) C(7) 120.0(2) yes
C(8) C(7) C(6) 121.1(2) yes
C(7) C(8) C(9) 118.7(2) yes
O(1) C(9) C(10) 121.95(13) yes
O(1) C(9) C(8) 116.8(2) yes
C(10) C(9) C(8) 121.2(2) yes
C(9) C(10) C(5) 118.6(2) yes
C(9) C(10) C(4) 119.32(13) yes
C(5) C(10) C(4) 122.05(14) yes
C(2') C(1') C(6') 118.7(2) yes
C(2') C(1') C(2) 123.90(14) yes
C(6') C(1') C(2) 117.4(2) yes
O(2') C(2') C(1') 123.9(2) yes
O(2') C(2') C(3') 116.(2) yes
C(1') C(2') C(3') 119.4(2) yes
C(4') C(3') C(2') 121.1(2) yes
C(3') C(4') C(5') 120.2(2) yes
C(6') C(5') C(4') 119.7(2) yes
C(5') C(6') C(1') 120.9(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(9) 1.363(2) yes
O(1) C(2) 1.366(2) yes
C(2) C(3) 1.361(2) yes
C(2) C(1') 1.474(2) yes
C(3) O(3) 1.360(2) yes
C(3) C(4) 1.439(2) yes
C(4) O(4) 1.243(2) yes
C(4) C(10) 1.452(2) yes
C(5) C(6) 1.369(3) yes
C(5) C(10) 1.405(2) yes
C(6) C(7) 1.397(3) yes
C(7) C(8) 1.369(3) yes
C(8) C(9) 1.397(2) yes
C(9) C(10) 1.391(2) yes
C(1') C(2') 1.398(2) yes
C(1') C(6') 1.404(2) yes
C(2') O(2') 1.358(2) yes
C(2') C(3') 1.396(3) yes
C(3') C(4') 1.371(3) yes
C(4') C(5') 1.382(4) yes
C(5') C(6') 1.385(3) yes
