#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/05/7150538.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_7150538
loop_
_publ_author_name
'Vautravers, Nicolas R.'
'André, Pascal'
'Slawin, A. M. Z.'
'Cole-Hamilton, David J.'
_publ_section_title
;
 Synthesis and characterization of photoluminescent vinylbiphenyl
 decorated polyhedral oligomeric silsesquioxanes
;
_journal_issue                   4
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              717
_journal_page_last               724
_journal_paper_doi               10.1039/b814496f
_journal_volume                  7
_journal_year                    2009
_chemical_formula_moiety         'C34 H28 O8'
_chemical_formula_sum            'C34 H28 O8'
_chemical_formula_weight         564.56
_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                 93.810(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.7172(6)
_cell_length_b                   14.805(2)
_cell_length_c                   19.787(3)
_cell_measurement_reflns_used    4611
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.5427
_cell_measurement_theta_min      1.7192
_cell_volume                     1378.8(3)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8788
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.0300
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0710P)²+0.1665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                2121
_reflns_number_total             2459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814496f.txt
_cod_data_source_block           H3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7150538
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
C1 C 1.4371(3) 0.51345(9) 0.02738(7) 0.0196(3) Uani 1 1 d . . .
H1A H 1.4855 0.5717 0.0447 0.024 Uiso 1 1 calc R . .
C2 C 1.2309(3) 0.46129(9) 0.06337(7) 0.0196(3) Uani 1 1 d . . .
C3 C 1.1315(3) 0.37637(9) 0.04157(7) 0.0205(3) Uani 1 1 d . . .
H3A H 1.1927 0.3518 0.0007 0.025 Uiso 1 1 calc R . .
C4 C 0.9457(3) 0.32778(9) 0.07874(7) 0.0204(3) Uani 1 1 d . . .
H4A H 0.8831 0.2701 0.0630 0.025 Uiso 1 1 calc R . .
C5 C 0.8477(3) 0.36145(9) 0.13886(7) 0.0189(3) Uani 1 1 d . . .
C6 C 0.9364(3) 0.44797(9) 0.15891(7) 0.0212(3) Uani 1 1 d . . .
H6A H 0.8664 0.4740 0.1984 0.025 Uiso 1 1 calc R . .
C7 C 1.1244(3) 0.49627(9) 0.12220(7) 0.0211(4) Uani 1 1 d . . .
H7A H 1.1827 0.5547 0.1373 0.025 Uiso 1 1 calc R . .
C8 C 0.6636(3) 0.30629(9) 0.18084(7) 0.0196(3) Uani 1 1 d . . .
C9 C 0.4914(3) 0.23724(9) 0.15264(7) 0.0198(3) Uani 1 1 d . . .
H9A H 0.4900 0.2257 0.1054 0.024 Uiso 1 1 calc R . .
C10 C 0.3218(3) 0.18497(9) 0.19250(7) 0.0204(3) Uani 1 1 d . . .
C11 C 0.3221(3) 0.20010(9) 0.26161(7) 0.0224(4) Uani 1 1 d . . .
H11A H 0.2070 0.1643 0.2888 0.027 Uiso 1 1 calc R . .
C12 C 0.4930(3) 0.26836(9) 0.29089(7) 0.0228(4) Uani 1 1 d . . .
C13 C 0.6611(3) 0.32036(9) 0.25057(7) 0.0206(3) Uani 1 1 d . . .
H13A H 0.7771 0.3666 0.2711 0.025 Uiso 1 1 calc R . .
C14 C 0.1380(3) 0.11550(9) 0.15687(8) 0.0222(4) Uani 1 1 d . . .
O14 O 0.1297(2) 0.10065(7) 0.09676(5) 0.0294(3) Uani 1 1 d . . .
O15 O -0.0205(2) 0.07037(7) 0.19973(5) 0.0270(3) Uani 1 1 d . . .
C15 C -0.2090(3) 0.00315(10) 0.16836(9) 0.0298(4) Uani 1 1 d . . .
H15A H -0.3337 0.0316 0.1329 0.045 Uiso 1 1 calc R . .
H15B H -0.3244 -0.0234 0.2026 0.045 Uiso 1 1 calc R . .
H15C H -0.0966 -0.0443 0.1483 0.045 Uiso 1 1 calc R . .
C16 C 0.4907(4) 0.28435(10) 0.36512(8) 0.0292(4) Uani 1 1 d . . .
O16 O 0.3663(3) 0.23790(8) 0.40330(6) 0.0551(4) Uani 1 1 d . . .
O17 O 0.6419(2) 0.35742(7) 0.38517(5) 0.0288(3) Uani 1 1 d . . .
C17 C 0.6588(5) 0.37715(12) 0.45692(8) 0.0460(5) Uani 1 1 d . . .
H17A H 0.4677 0.3757 0.4736 0.069 Uiso 1 1 calc R . .
H17B H 0.7418 0.4372 0.4647 0.069 Uiso 1 1 calc R . .
H17C H 0.7783 0.3319 0.4811 0.069 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
C1 C1 C2 125.81(16) 3_865 . ?
C1 C1 H1A 117.1 3_865 . ?
C2 C1 H1A 117.1 . . ?
C7 C2 C3 117.26(12) . . ?
C7 C2 C1 119.80(13) . . ?
C3 C2 C1 122.93(12) . . ?
C4 C3 C2 120.95(12) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 121.66(13) . . ?
C3 C4 H4A 119.2 . . ?
C5 C4 H4A 119.2 . . ?
C4 C5 C6 117.34(12) . . ?
C4 C5 C8 121.27(12) . . ?
C6 C5 C8 121.36(12) . . ?
C7 C6 C5 121.03(12) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C6 C7 C2 121.64(13) . . ?
C6 C7 H7A 119.2 . . ?
C2 C7 H7A 119.2 . . ?
C13 C8 C9 117.42(12) . . ?
C13 C8 C5 120.95(13) . . ?
C9 C8 C5 121.62(12) . . ?
C10 C9 C8 121.32(13) . . ?
C10 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
C11 C10 C9 120.35(13) . . ?
C11 C10 C14 122.71(12) . . ?
C9 C10 C14 116.91(13) . . ?
C10 C11 C12 119.33(12) . . ?
C10 C11 H11A 120.3 . . ?
C12 C11 H11A 120.3 . . ?
C13 C12 C11 119.86(13) . . ?
C13 C12 C16 121.24(14) . . ?
C11 C12 C16 118.90(12) . . ?
C12 C13 C8 121.72(14) . . ?
C12 C13 H13A 119.1 . . ?
C8 C13 H13A 119.1 . . ?
O14 C14 O15 123.20(14) . . ?
O14 C14 C10 124.81(13) . . ?
O15 C14 C10 111.99(12) . . ?
C14 O15 C15 115.02(12) . . ?
O15 C15 H15A 109.5 . . ?
O15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O15 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O16 C16 O17 123.19(14) . . ?
O16 C16 C12 124.37(15) . . ?
O17 C16 C12 112.43(12) . . ?
C16 O17 C17 116.53(12) . . ?
O17 C17 H17A 109.5 . . ?
O17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O17 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
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
C1 C1 1.330(3) 3_865 ?
C1 C2 1.4637(19) . ?
C1 H1A 0.9500 . ?
C2 C7 1.3974(19) . ?
C2 C3 1.400(2) . ?
C3 C4 1.383(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.3967(19) . ?
C4 H4A 0.9500 . ?
C5 C6 1.397(2) . ?
C5 C8 1.4853(19) . ?
C6 C7 1.3828(19) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C13 1.396(2) . ?
C8 C9 1.399(2) . ?
C9 C10 1.3948(19) . ?
C9 H9A 0.9500 . ?
C10 C11 1.386(2) . ?
C10 C14 1.492(2) . ?
C11 C12 1.395(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.3936(19) . ?
C12 C16 1.489(2) . ?
C13 H13A 0.9500 . ?
C14 O14 1.2077(17) . ?
C14 O15 1.3450(17) . ?
O15 C15 1.4467(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O16 1.2030(18) . ?
C16 O17 1.3412(19) . ?
O17 C17 1.4466(18) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C1 C2 C7 177.18(18) 3_865 . . . ?
C1 C1 C2 C3 -2.9(3) 3_865 . . . ?
C7 C2 C3 C4 -2.9(2) . . . . ?
C1 C2 C3 C4 177.24(13) . . . . ?
C2 C3 C4 C5 0.6(2) . . . . ?
C3 C4 C5 C6 2.3(2) . . . . ?
C3 C4 C5 C8 -175.83(13) . . . . ?
C4 C5 C6 C7 -3.0(2) . . . . ?
C8 C5 C6 C7 175.18(13) . . . . ?
C5 C6 C7 C2 0.7(2) . . . . ?
C3 C2 C7 C6 2.2(2) . . . . ?
C1 C2 C7 C6 -177.89(13) . . . . ?
C4 C5 C8 C13 152.98(14) . . . . ?
C6 C5 C8 C13 -25.1(2) . . . . ?
C4 C5 C8 C9 -25.6(2) . . . . ?
C6 C5 C8 C9 156.30(14) . . . . ?
C13 C8 C9 C10 0.6(2) . . . . ?
C5 C8 C9 C10 179.20(12) . . . . ?
C8 C9 C10 C11 -0.5(2) . . . . ?
C8 C9 C10 C14 177.71(12) . . . . ?
C9 C10 C11 C12 0.2(2) . . . . ?
C14 C10 C11 C12 -177.87(13) . . . . ?
C10 C11 C12 C13 -0.1(2) . . . . ?
C10 C11 C12 C16 179.72(13) . . . . ?
C11 C12 C13 C8 0.1(2) . . . . ?
C16 C12 C13 C8 -179.62(13) . . . . ?
C9 C8 C13 C12 -0.4(2) . . . . ?
C5 C8 C13 C12 -179.03(13) . . . . ?
C11 C10 C14 O14 179.42(14) . . . . ?
C9 C10 C14 O14 1.3(2) . . . . ?
C11 C10 C14 O15 -0.56(19) . . . . ?
C9 C10 C14 O15 -178.72(11) . . . . ?
O14 C14 O15 C15 -1.3(2) . . . . ?
C10 C14 O15 C15 178.69(12) . . . . ?
C13 C12 C16 O16 -174.52(16) . . . . ?
C11 C12 C16 O16 5.7(3) . . . . ?
C13 C12 C16 O17 6.0(2) . . . . ?
C11 C12 C16 O17 -173.72(13) . . . . ?
O16 C16 O17 C17 2.2(2) . . . . ?
C12 C16 O17 C17 -178.38(13) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 25212703
