#------------------------------------------------------------------------------
#$Date: 2019-03-05 09:52:05 +0100 (mar 05 de mar de 2019) $
#$Revision: 213973 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/05/7050575.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7050575
loop_
_publ_author_name
'David E. Hibbs'
'Jacob Overgaard'
'Carlo Gatti'
'Trevor W. Hambley'
_publ_section_title
;
 The electron density in flavones I. Baicalein
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              1392
_journal_page_last               1398
_journal_paper_doi               10.1039/b301740k
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C15 H10 O5'
_chemical_formula_weight         270.23
_chemical_name_common            Baicalein
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.0270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7707(5)
_cell_length_b                   13.2573(8)
_cell_length_c                   11.5427(7)
_cell_measurement_reflns_used    7393
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.65
_cell_measurement_theta_min      2.35
_cell_volume                     1167.16(13)
_computing_cell_refinement       'Bruker SMART (Bruker, 1998)'
_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT+ V5.01 (Bruker, 1998)'
_computing_structure_refinement  'XD (Koritsanszky et al, 1995)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            65595
_diffrn_reflns_theta_full        62.85
_diffrn_reflns_theta_max         62.85
_diffrn_reflns_theta_min         2.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
R. H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.19
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         8469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.19
_refine_ls_R_factor_all          0.169
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.00016
_refine_ls_shift/su_mean         0.00000004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.033
_refine_ls_wR_factor_ref         0.035
_reflns_number_gt                8469
_reflns_number_total             18451
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            b301740k.txt
_cod_data_source_block           baicalein
_cod_original_cell_volume        1167.16(12)
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               7050575
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 +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_occupancy
_atom_site_U_iso_or_equiv
O(1) 0.75073(8) 1.05925(4) 0.51811(5) 1.0000 0.015
O(2) 0.6487(1) 0.7579(1) 0.5312(1) 1.0000 0.025
O(3) 0.5770(1) 0.7821(0) 0.7414(1) 1.0000 0.020
O(4) 0.5652(1) 0.9139(0) 0.9235(0) 1.0000 0.020
O(5) 0.6181(1) 1.1139(0) 0.8937(1) 1.0000 0.021
C(1) 0.68093(6) 0.85090(4) 0.52729(4) 1.0000 0.016
C(2) 0.73970(7) 0.89701(4) 0.42965(4) 1.0000 0.017
C(3) 0.77138(6) 0.99786(4) 0.42811(4) 1.0000 0.015
C(4) 0.69797(6) 1.01992(4) 0.61535(4) 1.0000 0.013
C(5) 0.66259(6) 0.91686(4) 0.62316(4) 1.0000 0.013
C(6) 0.61310(6) 0.88021(4) 0.72712(4) 1.0000 0.014
C(7) 0.60452(6) 0.94555(4) 0.81939(4) 1.0000 0.015
C(8) 0.63422(6) 1.04901(4) 0.80625(4) 1.0000 0.015
C(9) 0.68018(6) 1.08745(4) 0.70409(5) 1.0000 0.015
C(10) 0.83306(7) 1.05186(5) 0.33265(5) 1.0000 0.017
C(11) 0.88791(7) 1.15232(5) 0.34731(6) 1.0000 0.022
C(12) 0.95341(8) 1.20134(6) 0.25828(7) 1.0000 0.029
C(13) 0.96221(9) 1.15160(8) 0.15330(8) 1.0000 0.032
C(14) 0.90328(9) 1.05244(8) 0.13727(6) 1.0000 0.031
C(15) 0.83975(8) 1.00271(6) 0.22601(6) 1.0000 0.024
H(2) 0.75517 0.84978 0.35577 1.0000 0.020
H(3) 0.58569 0.74979 0.66730 1.0000 0.025
H(4) 0.60457 0.84517 0.94096 1.0000 0.025
H(5) 0.58308 1.07716 0.95808 1.0000 0.026
H(9) 0.70412 1.16718 0.69421 1.0000 0.018
H(11) 0.88702 1.19134 0.42963 1.0000 0.026
H(12) 1.00754 1.27622 0.27650 1.0000 0.035
H(13) 1.01111 1.19261 0.08517 1.0000 0.038
H(14) 0.90312 1.01135 0.05616 1.0000 0.037
H(15) 0.78806 0.92763 0.20523 1.0000 0.029
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(3) O(1) C(4) 119.88(5) 1_555 1_555 1_555 yes
O(2) C(1) C(2) 122.76(5) 1_555 1_555 1_555 yes
O(2) C(1) C(5) 121.17(5) 1_555 1_555 1_555 yes
C(2) C(1) C(5) 116.07(5) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 121.05(5) 1_555 1_555 1_555 yes
O(1) C(3) C(2) 122.19(5) 1_555 1_555 1_555 yes
O(1) C(3) C(10) 112.73(5) 1_555 1_555 1_555 yes
C(2) C(3) C(10) 125.07(5) 1_555 1_555 1_555 yes
O(1) C(4) C(5) 121.17(5) 1_555 1_555 1_555 yes
O(1) C(4) C(9) 116.56(5) 1_555 1_555 1_555 yes
C(5) C(4) C(9) 122.26(5) 1_555 1_555 1_555 yes
C(1) C(5) C(4) 119.61(5) 1_555 1_555 1_555 yes
C(1) C(5) C(6) 121.79(5) 1_555 1_555 1_555 yes
C(4) C(5) C(6) 118.58(5) 1_555 1_555 1_555 yes
O(3) C(6) C(5) 122.13(5) 1_555 1_555 1_555 yes
O(3) C(6) C(7) 117.93(5) 1_555 1_555 1_555 yes
C(5) C(6) C(7) 119.92(5) 1_555 1_555 1_555 yes
O(4) C(7) C(6) 122.56(5) 1_555 1_555 1_555 yes
O(4) C(7) C(8) 117.76(5) 1_555 1_555 1_555 yes
C(6) C(7) C(8) 119.67(4) 1_555 1_555 1_555 yes
O(5) C(8) C(7) 120.07(5) 1_555 1_555 1_555 yes
O(5) C(8) C(9) 118.39(5) 1_555 1_555 1_555 yes
C(7) C(8) C(9) 121.55(4) 1_555 1_555 1_555 yes
C(4) C(9) C(8) 117.84(4) 1_555 1_555 1_555 yes
C(3) C(10) C(11) 120.58(6) 1_555 1_555 1_555 yes
C(3) C(10) C(15) 120.27(6) 1_555 1_555 1_555 yes
C(11) C(10) C(15) 119.14(6) 1_555 1_555 1_555 yes
C(10) C(11) C(12) 120.08(7) 1_555 1_555 1_555 yes
C(11) C(12) C(13) 120.47(7) 1_555 1_555 1_555 yes
C(12) C(13) C(14) 119.53(6) 1_555 1_555 1_555 yes
C(13) C(14) C(15) 120.36(8) 1_555 1_555 1_555 yes
C(10) C(15) C(14) 120.39(7) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O(1) C(3) 1.3532(7) 1_555 1_555 yes
O(1) C(4) 1.3695(7) 1_555 1_555 yes
O(2) C(1) 1.2604(8) 1_555 1_555 yes
O(3) C(6) 1.3478(7) 1_555 1_555 yes
O(4) C(7) 1.3618(7) 1_555 1_555 yes
O(5) C(8) 1.3498(7) 1_555 1_555 yes
C(1) C(2) 1.4316(7) 1_555 1_555 yes
C(1) C(5) 1.4387(7) 1_555 1_555 yes
C(2) C(3) 1.3602(7) 1_555 1_555 yes
C(3) C(10) 1.4691(7) 1_555 1_555 yes
C(4) C(5) 1.4001(7) 1_555 1_555 yes
C(4) C(9) 1.3871(7) 1_555 1_555 yes
C(5) C(6) 1.4143(6) 1_555 1_555 yes
C(6) C(7) 1.3843(7) 1_555 1_555 yes
C(7) C(8) 1.4039(7) 1_555 1_555 yes
C(8) C(9) 1.3925(7) 1_555 1_555 yes
C(10) C(11) 1.3987(8) 1_555 1_555 yes
C(10) C(15) 1.4024(8) 1_555 1_555 yes
C(11) C(12) 1.3920(8) 1_555 1_555 yes
C(12) C(13) 1.3926(14) 1_555 1_555 yes
C(13) C(14) 1.3927(14) 1_555 1_555 yes
C(14) C(15) 1.3860(9) 1_555 1_555 yes
