#------------------------------------------------------------------------------
#$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/35/2003595.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_2003595
loop_
_publ_author_name
'Wallet, J.-C.'
'Cody, V.'
_publ_section_title
;
 A New Polymorph of 7-Hydroxy-2',3',4'-trimethoxyflavone
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1193
_journal_page_last               1195
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C18 H16 O6'
_chemical_formula_sum            'C18 H16 O6'
_chemical_formula_weight         328.32
_space_group_IT_number           14
_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                 92.86(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   24.633(5)
_cell_length_b                   16.440(2)
_cell_length_c                   7.465(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      20.33
_cell_volume                     3019.3(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  'not available'
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5664
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  180
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.87
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.491
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.3
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     433
_refine_ls_number_reflns         1593
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      1/\s^2^(F)
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          1593
_reflns_number_total             4499
_reflns_observed_criterion       I>=3\s(I)
_[local]_cod_data_source_file    pa1095.cif
_[local]_cod_data_source_block   pa1095a
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_original_cell_volume        3019.1(9)
_cod_database_code               2003595
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-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_B_iso_or_equiv
O(1) .0956(1) .7991(1) .2300(2) 2.91(4)
C(2) .1171(1) .7228(1) .2162(3) 2.43(6)
C(3) .0863(1) .6562(1) .2437(4) 2.96(6)
C(4) .0305(1) .6613(1) .2915(3) 2.78(6)
O(4) .0017(1) .5997(1) .3079(3) 3.91(5)
C(10) .0100(1) .7428(1) .3166(3) 2.58(6)
C(9) .0431(1) .8090(1) .2795(3) 2.48(6)
C(5) -.0422(1) .7589(1) .3728(4) 3.17(7)
C(6) -.0607(1) .8368(1) .3874(4) 3.32(7)
C(7) -.0273(1) .9022(1) .3410(4) 2.86(6)
O(7) -.0486(1) .9775(1) .3504(3) 3.72(5)
C(8) .0250(1) .8887(1) .2889(4) 2.89(6)
C(1') .1744(1) .7260(1) .1708(3) 2.38(5)
C(2') .2075(1) .6562(1) .1611(3) 2.45(6)
O(2') .1876(1) .5805(1) .1985(2) 3.11(4)
C(2'1) .1776(1) .5297(2) .0444(5) 5.00(10)
C(3') .2619(1) .6630(1) .1258(3) 2.62(6)
O(3') .2935(1) .5940(1) .1333(2) 3.23(5)
C(3'1) .3152(1) .5713(2) -.0357(4) 3.97(8)
C(4') .2849(1) .7392(2) .0938(3) 2.82(6)
O(4') .3390(1) .7384(1) .0667(3) 3.94(3)
C(4'1) .3655(1) .8130(2) .0305(4) 4.30(8)
C(5') .2526(1) .8080(1) .0949(4) 2.97(6)
C(6') .1983(1) .8007(1) .1351(3) 2.75(6)
O(1*) .4054(1) 1.0388(1) .2202(2) 3.08(4)
C(2*) .3807(1) 1.1122(1) .2452(4) 3.01(6)
C(3*) .4087(1) 1.1801(2) .2861(4) 3.73(7)
C(4*) .4676(1) 1.1810(2) .3021(4) 3.43(7)
O(4*) .4941(4) 1.2442(1) .3350(3) 4.61(6)
C(10*) .4930(1) 1.1030(1) .2752(4) 2.93(6)
C(9*) .4612(1) 1.0344(1) .2368(3) 2.78(6)
C(5*) .5498(1) 1.0925(2) .2830(4) 3.29(7)
C(6*) .5723(1) 1.0181(2) .2523(4) 3.46(7)
C(7*) .5390(1) .9499(1) .2170(4) 3.20(7)
O(7*) .5640(1) .8785(1) .1880(3) 4.55(6)
C(8*) .4830(1) .9578(1) .2109(4) 3.08(6)
C(1'*) .3212(1) 1.1044(1) .2200(4) 2.83(6)
C(2'*) .2862(1) 1.1429(1) .3359(3) 2.71(6)
O(2'*) .3063(1) 1.1905(1) .4743(3) 3.70(5)
C(2'1*) .3049(1) 1.1520(2) .6476(4) 4.53(9)
C(3'*) .2303(1) 1.1338(1) .3108(3) 2.68(6)
O(3'*) .1963(1) 1.1700(1) .4283(2) 3.35(5)
C(3'1*) .1812(1) 1.2504(2) .3828(5) 5.26(10)
C(4'*) .2081(1) 1.0857(1) .1708(3) 2.80(6)
O(4'*) .1531(1) 1.0823(1) .1618(3) 3.63(5)
C(4'1*) .1267(1) 1.0390(2) .0165(4) 4.33(8)
C(5'*) .2423(1) 1.0465(2) .0558(3) 3.00(6)
C(6'*) .2984(1) 1.0566(1) .0818(4) 3.14(7)
H(3) .1044 .5963 .2298 2.96
H(5) -.0683 .7079 .4024 3.17
H(6) -.1011 .8485 .4329 3.32
H(8) .0516 .9388 .2566 2.89
H(2'1A) .2144 .5213 -.0235 5.00
H(2'1B) .1613 .4721 .0854 5.00
H(2'1C) .1474 .5599 -.0461 5.00
H(3'1A) .3405 .6205 -.0820 3.97
H(3'1B) .3395 .5170 -.0181 3.97
H(3'1C) .2823 .5605 -.1339 3.97
H(4'1A) .3612 .8552 .1405 4.30
H(4'1B) .4082 .8021 .0123 4.30
H(4'1C) .3471 .8395 -.0915 4.30
H(5') .2699 .8670 .0639 2.97
H(6') .1738 .8559 .1402 2.75
H(3*) .3866 1.2362 .3083 3.73
H(5*) .5759 1.1448 .3140 3.29
H(6*) .6162 1.0109 .2554 3.46
H(8*) .4568 .9052 .1871 3.08
H(2'1*A) .3281 1.0965 .6510 4.53
H(2'1*B) .3213 1.1933 .7508 4.53
H(2'1*C) .2627 1.1383 .6763 4.53
H(3'1*A) .1606 1.2514 .2514 5.26
H(3'1*B) .1549 1.2745 .4811 5.26
H(3'1*C) .2177 1.2881 .3801 5.26
H(4'1*A) .1393 .9757 .0197 4.33
H(4'1*B) .0829 1.0418 .0279 4.33
H(4'1*C) .1370 1.0659 -.1097 4.33
H(5'*) .2254 1.0083 -.0526 3.00
H(6'*) .3252 1.0270 -.0096 3.14
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(2) O(1) C(9) 120.1(2) yes
C(6) C(7) C(8) 120.8(2) yes
O(1) C(2) C(3) 120.6(2) yes
O(7) C(7) C(8) 122.1(2) yes
O(1) C(2) C(1') 111.4(2) yes
C(9) C(8) C(7) 118.1(2) yes
C(3) C(2) C(1') 128.0(2) yes
C(2) C(3) C(4) 122.6(2) yes
C(2) C(1') C(2') 123.1(2) yes
C(3') C(4') O(4') 115.2(2) yes
C(2) C(1') C(6') 119.7(2) yes
C(3') C(4') C(5') 119.5(2) yes
C(3) C(4) O(4) 122.2(2) yes
C(2') C(1') C(6') 117.1(2) yes
O(4') C(4') C(5') 125.3(2) yes
C(3) C(4) C(10) 115.4(2) yes
C(1') C(2') O(2') 121.0(2) yes
C(4') O(4') C(4'1) 118.9(2) yes
O(4) C(4) C(10) 122.4(2) yes
C(1') C(2') C(3') 120.7(2) yes
C(4) C(10) C(9) 119.1(2) yes
O(2') C(2') C(3') 118.1(2) yes
C(4) C(10) C(5) 123.1(2) yes
C(2') O(2') C(2'1) 114.5(2) yes
C(9) C(10) C(5) 117.7(2) yes
O(1) C(9) C(10) 121.9(2) yes
O(1) C(9) C(8) 115.7(2) yes
C(10) C(9) C(8) 122.4(2) yes
C(4') C(5') C(6') 119.3(2) yes
C(10) C(5) C(6) 121.2(2) yes
C(2') C(3') O(3') 118.5(2) yes
C(1') C(6') C(5') 122.6(2) yes
C(5) C(6) C(7) 119.6(2) yes
C(2') C(3') C(4') 120.6(2) yes
O(3') C(3') C(4') 120.8(2) yes
C(3') O(3') C(3'1) 114.3(2) yes
C(6) C(7) O(7) 117.1(2) yes
C(2*) O(1*) C(9*) 118.8(2) yes
C(6*) C(7*) C(8*) 120.1(2) yes
O(1*) C(2*) C(3*) 122.6(2) yes
O(7*) C(7*) C(8*) 122.6(2) yes
O(1*) C(2*) C(1'*) 110.6(2) yes
C(9*) C(8*) C(7*) 118.3(2) yes
C(3*) C(2*) C(1'*) 126.7(2) yes
C(2*) C(3*) C(4*) 121.9(2) yes
C(2*) C(1'*) C(2'*) 121.3(2) yes
C(3'*) C(4'*) O(4'*) 114.5(2) yes
C(2*) C(1'*) C(6'*) 120.4(2) yes
C(3'*) C(4'*) C(5'*) 119.7(2) yes
C(3*) C(4*) O(4*) 122.5(2) yes
C(2'*) C(1'*) C(6'*) 118.3(2) yes
O(4'*) C(4'*) C(5'*) 125.9(2) yes
C(3*) C(4*) C(10*) 114.8(2) yes
C(1'*) C(2'*) O(2'*) 121.0(2) yes
C(4'*) O(4'*) C(4'1*) 118.4(2) yes
O(4*) C(4*) C(10*) 122.8(2) yes
C(1'*) C(2'*) C(3'*) 120.3(2) yes
C(4*) C(10*) C(9*) 120.1(2) yes
O(2'*) C(2'*) C(3'*) 118.8(2) yes
C(4*) C(10*) C(5*) 122.7(2) yes
C(2'*) O(2'*) C(2'1*) 113.8(2) yes
C(9*) C(10*) C(5*) 117.2(2) yes
O(1*) C(9*) C(10*) 121.8(2) yes
O(1*) C(9*) C(8*) 115.3(2) yes
C(10*) C(9*) C(8*) 123.0(2) yes
C(4'*) C(5'*) C(6'*) 119.0(2) yes
C(10*) C(5*) C(6*) 120.9(2) yes
C(2'*) C(3'*) O(3'*) 119.9(2) yes
C(1'*) C(6'*) C(5'*) 122.1(2) yes
C(5*) C(6*) C(7*) 120.5(2) yes
C(2'*) C(3'*) C(4'*) 120.7(2) yes
O(3'*) C(3'*) C(4'*) 119.4(2) yes
C(3'*) O(3'*) C(3'1*) 114.4(2) yes
C(6*) C(7*) O(7*) 117.2(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(2) 1.368(3) yes
O(1) C(9) 1.372(3) yes
C(2) C(3) 1.354(3) yes
C(3) C(4) 1.439(3) yes
C(4) O(4) 1.246(3) yes
C(4) C(10) 1.446(3) yes
C(10) C(9) 1.395(3) yes
C(10) C(5) 1.399(3) yes
C(5) C(6) 1.366(3) yes
C(6) C(7) 1.407(3) yes
C(7) O(7) 1.348(3) yes
C(7) C(8) 1.384(3) yes
C(9) C(8) 1.387(3) yes
C(2) C(1') 1.470(3) yes
C(1') C(2') 1.410(3) yes
C(2') C(3') 1.385(3) yes
C(3') C(4') 1.399(3) yes
C(4') C(5') 1.384(3) yes
C(5') C(6') 1.389(3) yes
C(1') C(6') 1.394(3) yes
C(2') O(2') 1.371(3) yes
C(3') O(3') 1.375(3) yes
C(4') O(4') 1.359(3) yes
O(2') C(2'1) 1.433(4) yes
O(3') C(3'1) 1.444(4) yes
O(4') C(4'1) 1.421(4) yes
O(1*) C(2*) 1.368(3) yes
O(1*) C(9*) 1.374(3) yes
C(2*) C(3*) 1.339(3) yes
C(3*) C(4*) 1.449(4) yes
C(4*) O(4*) 1.246(3) yes
C(4*) C(10*) 1.446(4) yes
C(10*) C(9*) 1.395(3) yes
C(10*) C(5*) 1.407(3) yes
C(5*) C(6*) 1.367(4) yes
C(6*) C(7*) 1.405(4) yes
C(7*) O(7*) 1.348(3) yes
C(7*) C(8*) 1.385(3) yes
C(9*) C(8*) 1.387(3) yes
C(2*) C(1'*) 1.475(3) yes
C(1'*) C(2'*) 1.402(4) yes
C(2'*) C(3'*) 1.389(3) yes
C(3'*) C(4'*) 1.401(3) yes
C(4'*) C(5'*) 1.392(4) yes
C(5'*) C(6'*) 1.394(3) yes
C(1'*) C(6'*) 1.393(4) yes
C(2'*) O(2'*) 1.368(3) yes
C(3'*) O(3'*) 1.377(3) yes
C(4'*) O(4'*) 1.353(3) yes
O(2'*) C(2'1*) 1.443(4) yes
O(3'*) C(3'1*) 1.410(4) yes
O(4'*) C(4'1*) 1.428(4) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C(9) O(1) C(2) C(3) 2.8(3) no
C(5) C(10) C(9) O(1) 177.6(2) no
C(3') C(2') O(2') C(2'1) -77.7(3) no
C(9) O(1) C(2) C(1') -177.1(2) no
C(5) C(10) C(9) C(8) -2.9(4) no
C(1') C(2') C(3') O(3') 174.3(2) no
C(2) O(1) C(9) C(10) -0.2(3) no
C(4) C(10) C(5) C(6) -177.1(2) no
C(1') C(2') C(3') C(4') -1.9(4) no
C(2) O(1) C(9) C(8) -179.8(2) no
C(9) C(10) C(5) C(6) 1.3(4) no
O(2') C(2') C(3') O(3') -1.2(3) no
O(1) C(2) C(3) C(4) -1.2(4) no
O(1) C(9) C(8) C(7) -179.0(2) no
O(2') C(2') C(3') C(4') -177.5(2) no
C(1') C(2) C(3) C(4) 178.7(2) no
C(10) C(9) C(8) C(7) 1.4(4) no
C(2') C(3') O(3') C(3'1) 116.2(2) no
O(1) C(2) C(1') C(2') 175.3(2) no
C(10) C(5) C(6) C(7) 1.6(4) no
C(4') C(3') O(3') C(3'1) -67.5(3) no
O(1) C(2) C(1') C(6') -4.6(3) no
C(5) C(6) C(7) O(7) 177.1(2) no
C(2') C(3') C(4') O(4') 177.9(2) no
C(3) C(2) C(1') C(2') -4.5(4) no
C(5) C(6) C(7) C(8) -3.1(4) no
C(2') C(3') C(4') C(5') -0.9(4) no
C(3) C(2) C(1') C(6') 175.5(2) no
C(6) C(7) C(8) C(9) 1.6(4) no
O(3') C(3') C(4') O(4') 1.7(3) no
C(2) C(3) C(4) O(4) 176.4(2) no
O(7) C(7) C(8) C(9) -178.6(2) no
O(3') C(3') C(4') C(5') -177.1(2) no
C(2) C(3) C(4) C(10) -2.8(4) no
C(2) C(1') C(2') O(2') -1.6(3) no
C(3') C(4') O(4') C(4'1) 179.1(2) no
C(3) C(4) C(10) C(9) 5.2(3) no
C(2) C(1') C(2') C(3') -177.0(2) no
C(5') C(4') O(4') C(4'1) -2.2(4) no
C(3) C(4) C(10) C(5) -176.4(2) no
C(6') C(1') C(2') O(2') 178.4(2) no
C(3') C(4') C(5') C(6') 2.6(4) no
O(4) C(4) C(10) C(9) -174.0(2) no
C(6') C(1') C(2') C(3') 3.0(3) no
O(4') C(4') C(5') C(6') -176.1(2) no
O(4) C(4) C(10) C(5) 4.4(4) no
C(2) C(1') C(6') C(5') 178.7(2) no
C(4') C(5') C(6') C(1') -1.5(4) no
C(4) C(10) C(9) O(1) -3.9(3) no
C(2') C(1') C(6') C(5') -1.3(4) no
C(4) C(10) C(9) C(8) 175.6(2) no
C(1') C(2') O(2') C(2'1) 106.8(3) no
C(9*) O(1*) C(2*) C(3*) -0.2(4) no
C(5*) C(10*) C(9*) O(1*) -177.7(2) no
C(3'*) C(2'*) O(2'*) C(2'1*) 76.5(3) no
C(9*) O(1*) C(2*) C(1'*) 179.5(2) no
C(5*) C(10*) C(9*) C(8*) 1.6(4) no
C(1'*) C(2'*) C(3'*) O(3'*) 178.2(2) no
C(2*) O(1*) C(9*) C(10*) -1.2(3) no
C(4*) C(10*) C(5*) C(6*) -178.3(3) no
C(1'*) C(2'*) C(3'*) C(4'*) 0.5(4) no
C(2*) O(1*) C(9*) C(8*) 179.5(2) no
C(9*) C(10*) C(5*) C(6*) 0.6(4) no
O(2'*) C(2'*) C(3'*) O(3'*) -2.4(3) no
O(1*) C(2*) C(3*) C(4*) 1.6(4) no
O(1*) C(9*) C(8*) C(7*) 176.9(2) no
O(2'*) C(2'*) C(3'*) C(4'*) 180.0(2) no
C(1'*) C(2*) C(3*) C(4*) -178.0(2) no
C(10*) C(9*) C(8*) C(7*) -2.5(4) no
C(2'*) C(3'*) O(3'*) C(3'1*) 88.1(3) no
O(1*) C(2*) C(1'*) C(2'*) 137.6(2) no
C(10*) C(5*) C(6*) C(7*) -1.7(4) no
C(4'*) C(3'*) O(3'*) C(3'1*) -94.2(3) no
O(1*) C(2*) C(1'*) C(6'*) -40.8(3) no
C(5*) C(6*) C(7*) O(7*) 180.0(2) no
C(2'*) C(3'*) C(4'*) O(4'*) -179.9(2) no
C(3*) C(2*) C(1'*) C(2'*) -42.7(4) no
C(5*) C(6*) C(7*) C(8*) 0.8(4) no
C(2'*) C(3'*) C(4'*) C(5'*) 0.1(4) no
C(3*) C(2*) C(1'*) C(6'*) 138.9(3) no
C(6*) C(7*) C(8*) C(9*) 1.3(4) no
O(3'*) C(3'*) C(4'*) O(4'*) 2.5(3) no
C(2*) C(3*) C(4*) O(4*) 177.9(3) no
O(7*) C(7*) C(8*) C(9*) -177.9(2) no
O(3'*) C(3'*) C(4'*) C(5'*) -177.6(2) no
C(2*) C(3*) C(4*) C(10*) -1.5(4) no
C(2*) C(1'*) C(2'*) O(2'*) 1.4(4) no
C(3'*) C(4'*) O(4'*) C(4'1*) 176.0(2) no
C(3*) C(4*) C(10*) C(9*) 0.1(4) no
C(2*) C(1'*) C(2'*) C(3'*) -179.2(2) no
C(5'*) C(4'*) O(4'*) C(4'1*) -3.9(4) no
C(3*) C(4*) C(10*) C(5*) 179.0(2) no
C(6'*) C(1'*) C(2'*) O(2'*) 179.9(2) no
C(3'*) C(4'*) C(5'*) C(6'*) -0.5(4) no
O(4*) C(4*) C(10*) C(9*) -179.3(2) no
C(6'*) C(1'*) C(2'*) C(3'*) -0.7(4) no
O(4'*) C(4'*) C(5'*) C(6'*) 179.4(2) no
O(4*) C(4*) C(10*) C(5*) -0.4(4) no
C(2*) C(1'*) C(6'*) C(5'*) 178.7(2) no
C(4'*) C(5'*) C(6'*) C(1'*) 0.4(4) no
C(4*) C(10*) C(9*) O(1*) 1.2(4) no
C(2'*) C(1'*) C(6'*) C(5'*) 0.2(4) no
C(4*) C(10*) C(9*) C(8*) -179.5(2) no
C(1'*) C(2'*) O(2'*) C(2'1*) -104.0(3) no