#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/51/7105181.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_7105181
loop_
_publ_author_name
'El Moncef, Abdelkarim'
'Cuquerella, M Consuelo'
'Zaballos, Elena'
'Ramírez de Arellano, Carmen'
'Ben-Tama, Abdeslem'
'Stiriba, Salah-Eddine'
'Pérez-Prieto, Julia'
_publ_section_title
;
 Efficient ultraviolet-light energy dissipation by an aromatic ketone.
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              800
_journal_page_last               802
_journal_paper_doi               10.1039/b915792a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C18 H18 O6'
_chemical_formula_weight         330.32
_chemical_name_systematic
;
?
;
_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                 113.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4629(17)
_cell_length_b                   11.351(2)
_cell_length_c                   18.242(4)
_cell_measurement_reflns_used    9400
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.2661
_cell_measurement_theta_min      2.4072
_cell_volume                     1611.2(7)
_computing_cell_refinement       'CrysAlisPro (Oxford Diff., 2009)'
_computing_data_collection       'CrysAlisPro (Oxford Diff., 2009)'
_computing_data_reduction        'CrysAlisPro (Oxford Diff., 2009)'
_computing_molecular_graphics    'CrystalMaker 2.1.5 (1994-2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32390
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.34
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         5476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0528P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                3531
_reflns_number_total             5476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915792a.txt
_cod_data_source_block           TMBZ_elmoncefp21c
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7105181
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.15689(9) 0.62478(6) 0.28408(4) 0.02451(17) Uani 1 1 d . . .
O2 O 0.47529(9) 0.48355(7) 0.31088(4) 0.02452(17) Uani 1 1 d . . .
O3 O 0.20792(9) 0.28452(6) 0.23416(4) 0.02161(16) Uani 1 1 d . . .
O4 O -0.20168(9) 0.32218(7) -0.03084(4) 0.02287(17) Uani 1 1 d . . .
O5 O 0.05026(9) 0.40367(7) 0.34923(4) 0.02419(17) Uani 1 1 d . . .
O6 O 0.37144(9) 0.20670(7) 0.59154(4) 0.02312(17) Uani 1 1 d . . .
C1 C 0.18169(13) 0.52385(9) 0.26722(6) 0.0180(2) Uani 1 1 d . . .
C2 C 0.34709(13) 0.46542(9) 0.32498(6) 0.0178(2) Uani 1 1 d . . .
C11 C 0.07426(12) 0.46735(9) 0.19152(6) 0.0171(2) Uani 1 1 d . . .
C12 C 0.09144(12) 0.34804(9) 0.17425(6) 0.0166(2) Uani 1 1 d . . .
C13 C -0.00716(13) 0.30208(9) 0.09997(6) 0.0179(2) Uani 1 1 d . . .
H13 H 0.0027 0.2213 0.0889 0.022 Uiso 1 1 calc R . .
C14 C -0.12093(12) 0.37503(9) 0.04150(6) 0.0182(2) Uani 1 1 d . . .
C15 C -0.14501(13) 0.49214(9) 0.05761(6) 0.0212(2) Uani 1 1 d . . .
H15 H -0.2259 0.5406 0.0181 0.025 Uiso 1 1 calc R . .
C16 C -0.04801(13) 0.53577(9) 0.13255(6) 0.0204(2) Uani 1 1 d . . .
H16 H -0.0649 0.6151 0.1445 0.024 Uiso 1 1 calc R . .
C17 C 0.23025(14) 0.16248(9) 0.22020(7) 0.0232(2) Uani 1 1 d . . .
H17A H 0.1202 0.1213 0.2053 0.035 Uiso 1 1 calc R . .
H17B H 0.3149 0.1273 0.2688 0.035 Uiso 1 1 calc R . .
H17C H 0.2708 0.1555 0.1769 0.035 Uiso 1 1 calc R . .
C18 C -0.33146(15) 0.38854(11) -0.09190(6) 0.0291(3) Uani 1 1 d . . .
H18A H -0.4232 0.4092 -0.0741 0.044 Uiso 1 1 calc R . .
H18B H -0.3793 0.3411 -0.1406 0.044 Uiso 1 1 calc R . .
H18C H -0.2807 0.4607 -0.1027 0.044 Uiso 1 1 calc R . .
C21 C 0.35228(12) 0.40333(8) 0.39667(6) 0.0164(2) Uani 1 1 d . . .
C22 C 0.20202(12) 0.36976(9) 0.40753(6) 0.0170(2) Uani 1 1 d . . .
C23 C 0.21376(13) 0.30489(9) 0.47356(6) 0.0191(2) Uani 1 1 d . . .
H23 H 0.1125 0.2813 0.4802 0.023 Uiso 1 1 calc R . .
C24 C 0.37528(13) 0.27408(9) 0.53058(6) 0.0179(2) Uani 1 1 d . . .
C25 C 0.52563(13) 0.30983(9) 0.52275(6) 0.0191(2) Uani 1 1 d . . .
H25 H 0.6353 0.2915 0.5626 0.023 Uiso 1 1 calc R . .
C26 C 0.51079(13) 0.37254(9) 0.45548(6) 0.0185(2) Uani 1 1 d . . .
H26 H 0.6125 0.3956 0.4491 0.022 Uiso 1 1 calc R . .
C27 C -0.10632(13) 0.37276(11) 0.35681(7) 0.0282(2) Uani 1 1 d . . .
H27A H -0.1153 0.2868 0.3584 0.042 Uiso 1 1 calc R . .
H27B H -0.2040 0.4037 0.3111 0.042 Uiso 1 1 calc R . .
H27C H -0.1070 0.4066 0.4061 0.042 Uiso 1 1 calc R . .
C28 C 0.53260(14) 0.17394(11) 0.65376(6) 0.0273(2) Uani 1 1 d . . .
H28A H 0.5994 0.1268 0.6311 0.041 Uiso 1 1 calc R . .
H28B H 0.5110 0.1276 0.6942 0.041 Uiso 1 1 calc R . .
H28C H 0.5972 0.2451 0.6784 0.041 Uiso 1 1 calc R . .
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_3
_geom_angle_publ_flag
C12 O3 C17 118.37(8) . . ?
C14 O4 C18 117.42(9) . . ?
C22 O5 C27 118.73(8) . . ?
C24 O6 C28 118.05(8) . . ?
O1 C1 C11 122.70(9) . . ?
O1 C1 C2 115.60(9) . . ?
C11 C1 C2 121.18(9) . . ?
O2 C2 C21 123.17(10) . . ?
O2 C2 C1 115.28(9) . . ?
C21 C2 C1 121.23(9) . . ?
C16 C11 C12 118.13(9) . . ?
C16 C11 C1 118.55(9) . . ?
C12 C11 C1 123.29(9) . . ?
O3 C12 C13 123.79(9) . . ?
O3 C12 C11 115.88(9) . . ?
C13 C12 C11 120.33(9) . . ?
C12 C13 C14 119.64(9) . . ?
O4 C14 C15 124.37(9) . . ?
O4 C14 C13 114.32(9) . . ?
C15 C14 C13 121.30(9) . . ?
C16 C15 C14 118.15(9) . . ?
C15 C16 C11 122.31(10) . . ?
C26 C21 C22 118.11(9) . . ?
C26 C21 C2 119.20(9) . . ?
C22 C21 C2 122.65(9) . . ?
O5 C22 C23 123.64(9) . . ?
O5 C22 C21 116.00(9) . . ?
C23 C22 C21 120.36(9) . . ?
C22 C23 C24 119.73(9) . . ?
O6 C24 C25 124.26(9) . . ?
O6 C24 C23 114.71(9) . . ?
C25 C24 C23 121.02(9) . . ?
C26 C25 C24 118.22(10) . . ?
C25 C26 C21 122.49(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.2255(12) . ?
O2 C2 1.2268(12) . ?
O3 C12 1.3559(12) . ?
O3 C17 1.4343(12) . ?
O4 C14 1.3634(12) . ?
O4 C18 1.4325(14) . ?
O5 C22 1.3619(13) . ?
O5 C27 1.4291(13) . ?
O6 C24 1.3606(12) . ?
O6 C28 1.4385(14) . ?
C1 C11 1.4689(14) . ?
C1 C2 1.5329(15) . ?
C2 C21 1.4709(14) . ?
C11 C16 1.3984(14) . ?
C11 C12 1.4107(14) . ?
C12 C13 1.3840(14) . ?
C13 C14 1.3938(14) . ?
C14 C15 1.3935(15) . ?
C15 C16 1.3804(15) . ?
C21 C26 1.3932(15) . ?
C21 C22 1.4140(13) . ?
C22 C23 1.3817(14) . ?
C23 C24 1.3980(15) . ?
C24 C25 1.3953(14) . ?
C25 C26 1.3809(14) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24769626
