#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:35:05 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301870 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/20/7242058.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_7242058
loop_
_publ_author_name
'Yu, Lirong'
'Zhang, Mengxing'
'Lou, Dandan'
'Li, Jiale'
'Wang, Xi'
'Bai, Ming'
_publ_section_title
;
 CH/π-interaction-driven self-assembly of tetraphenylethylene derivatives
 into the face to face arrangement
;
_journal_issue                   4
_journal_name_full               'RSC Advances'
_journal_page_first              2377
_journal_page_last               2382
_journal_paper_doi               10.1039/D0RA10572D
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C30 H26 O2'
_chemical_formula_sum            'C30 H26 O2'
_chemical_formula_weight         418.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-06-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-29 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                103.244(6)
_cell_angle_beta                 108.679(7)
_cell_angle_gamma                100.155(6)
_cell_formula_units_Z            2
_cell_length_a                   9.6474(7)
_cell_length_b                   10.8318(6)
_cell_length_c                   12.4029(9)
_cell_measurement_reflns_used    3904
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5080
_cell_measurement_theta_min      4.8960
_cell_volume                     1150.52(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8030
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.072
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_min         3.952
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4108
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0878P)²+0.1015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3290
_reflns_number_total             4108
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra10572d2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1150.52(15)
_cod_database_code               7242058
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C23-H23a = C23-H23b
 0.97 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b), C22(H22a,H22b), C24(H24a,H24b)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C26(H26), C27(H27), C28(H28),
  C29(H29)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.29196(15) 0.03689(12) 0.09731(10) 0.0772(4) Uani 1 1 d . . . . .
O2 O 0.53233(17) 0.02727(13) 0.29861(12) 0.0917(4) Uani 1 1 d . . . . .
C1 C 0.62383(17) 0.40860(17) 0.29382(13) 0.0635(4) Uani 1 1 d . . . . .
C2 C 0.6624(2) 0.5444(2) 0.32464(16) 0.0811(5) Uani 1 1 d . . . . .
H2 H 0.588065 0.588866 0.323517 0.097 Uiso 1 1 calc R . . . .
C3 C 0.8135(3) 0.6149(3) 0.3576(2) 0.1141(10) Uani 1 1 d . . . . .
H3 H 0.839963 0.706486 0.379914 0.137 Uiso 1 1 calc R . . . .
C4 C 0.9227(3) 0.5490(5) 0.3569(3) 0.1385(14) Uani 1 1 d . . . . .
H4 H 1.023187 0.596046 0.379348 0.166 Uiso 1 1 calc R . . . .
C5 C 0.8845(3) 0.4158(4) 0.3236(3) 0.1283(11) Uani 1 1 d . . . . .
H5 H 0.958904 0.372105 0.322123 0.154 Uiso 1 1 calc R . . . .
C6 C 0.7355(2) 0.3433(3) 0.2916(2) 0.0913(6) Uani 1 1 d . . . . .
H6 H 0.710565 0.251765 0.268742 0.110 Uiso 1 1 calc R . . . .
C7 C 0.46333(17) 0.33127(15) 0.25963(13) 0.0576(4) Uani 1 1 d . . . . .
C8 C 0.34704(17) 0.35379(14) 0.15860(14) 0.0606(4) Uani 1 1 d . . . . .
C9 C 0.20473(19) 0.36138(16) 0.15746(18) 0.0747(5) Uani 1 1 d . . . . .
H9 H 0.179209 0.353649 0.222299 0.090 Uiso 1 1 calc R . . . .
C10 C 0.1001(2) 0.38046(19) 0.0602(2) 0.0922(6) Uani 1 1 d . . . . .
H10 H 0.004735 0.384982 0.060301 0.111 Uiso 1 1 calc R . . . .
C11 C 0.1354(3) 0.3926(2) -0.0355(2) 0.0978(7) Uani 1 1 d . . . . .
H11 H 0.063731 0.403387 -0.101114 0.117 Uiso 1 1 calc R . . . .
C12 C 0.2755(3) 0.3890(2) -0.03481(18) 0.0958(7) Uani 1 1 d . . . . .
H12 H 0.300310 0.398885 -0.099470 0.115 Uiso 1 1 calc R . . . .
C13 C 0.3821(2) 0.37067(19) 0.06176(15) 0.0777(5) Uani 1 1 d . . . . .
H13 H 0.478211 0.369649 0.061678 0.093 Uiso 1 1 calc R . . . .
C14 C 0.42952(17) 0.24335(15) 0.31432(14) 0.0597(4) Uani 1 1 d . . . . .
C15 C 0.54490(17) 0.22887(16) 0.42131(14) 0.0622(4) Uani 1 1 d . . . . .
C16 C 0.60401(18) 0.32438(18) 0.53192(15) 0.0689(4) Uani 1 1 d . . . . .
H16 H 0.576270 0.402971 0.539907 0.083 Uiso 1 1 calc R . . . .
C17 C 0.7041(2) 0.3043(2) 0.63096(16) 0.0797(5) Uani 1 1 d . . . . .
H17 H 0.742703 0.369047 0.704851 0.096 Uiso 1 1 calc R . . . .
C18 C 0.7457(2) 0.1896(2) 0.61974(18) 0.0828(5) Uani 1 1 d . . . . .
H18 H 0.811995 0.176082 0.686460 0.099 Uiso 1 1 calc R . . . .
C19 C 0.6904(2) 0.0932(2) 0.51042(18) 0.0807(5) Uani 1 1 d . . . . .
H19 H 0.720150 0.015530 0.503184 0.097 Uiso 1 1 calc R . . . .
C20 C 0.59035(19) 0.11294(18) 0.41183(16) 0.0695(4) Uani 1 1 d . . . . .
C21 C 0.5667(3) -0.0947(2) 0.2763(2) 0.0889(6) Uani 1 1 d . . . . .
H21A H 0.525799 -0.148387 0.317550 0.107 Uiso 1 1 calc R . . . .
H21B H 0.676024 -0.081102 0.305299 0.107 Uiso 1 1 calc R . . . .
C22 C 0.4984(3) -0.1628(3) 0.1447(2) 0.1061(7) Uani 1 1 d . . . . .
H22A H 0.522714 -0.246742 0.130361 0.127 Uiso 1 1 calc R . . . .
H22B H 0.547818 -0.110542 0.106730 0.127 Uiso 1 1 calc R . . . .
C23 C 0.3282(3) -0.1887(2) 0.0827(2) 0.0955(6) Uani 1 1 d D . . . .
H23A H 0.291(2) -0.2712(15) 0.0150(15) 0.107(7) Uiso 1 1 d D . . . .
H23B H 0.283(3) -0.195(2) 0.1436(18) 0.117(8) Uiso 1 1 d D . . . .
C24 C 0.2702(3) -0.0915(2) 0.01869(19) 0.0920(6) Uani 1 1 d . . . . .
H24A H 0.321854 -0.081432 -0.035510 0.110 Uiso 1 1 calc R . . . .
H24B H 0.162590 -0.128913 -0.029077 0.110 Uiso 1 1 calc R . . . .
C25 C 0.20922(19) 0.04857(16) 0.16849(15) 0.0670(4) Uani 1 1 d . . . . .
C26 C 0.0650(2) -0.03391(18) 0.13805(18) 0.0802(5) Uani 1 1 d . . . . .
H26 H 0.021660 -0.102843 0.066754 0.096 Uiso 1 1 calc R . . . .
C27 C -0.0129(2) -0.0142(2) 0.2122(2) 0.0878(6) Uani 1 1 d . . . . .
H27 H -0.109405 -0.069266 0.190275 0.105 Uiso 1 1 calc R . . . .
C28 C 0.0495(2) 0.0862(2) 0.3191(2) 0.0850(5) Uani 1 1 d . . . . .
H28 H -0.003616 0.098806 0.369624 0.102 Uiso 1 1 calc R . . . .
C29 C 0.1930(2) 0.16809(18) 0.34983(17) 0.0727(4) Uani 1 1 d . . . . .
H29 H 0.236134 0.235306 0.422301 0.087 Uiso 1 1 calc R . . . .
C30 C 0.27404(18) 0.15268(15) 0.27569(14) 0.0618(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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
C25 O1 C24 118.55(14) . . ?
C20 O2 C21 120.32(15) . . ?
C2 C1 C6 119.27(17) . . ?
C2 C1 C7 120.79(16) . . ?
C6 C1 C7 119.92(17) . . ?
C1 C2 C3 119.9(2) . . ?
C4 C3 C2 120.0(3) . . ?
C5 C4 C3 120.2(2) . . ?
C4 C5 C6 121.0(3) . . ?
C5 C6 C1 119.6(3) . . ?
C8 C7 C1 115.90(13) . . ?
C14 C7 C1 121.08(14) . . ?
C14 C7 C8 122.96(14) . . ?
C9 C8 C7 122.88(15) . . ?
C9 C8 C13 117.74(16) . . ?
C13 C8 C7 119.37(15) . . ?
C8 C9 C10 120.4(2) . . ?
C11 C10 C9 120.7(2) . . ?
C12 C11 C10 119.8(2) . . ?
C11 C12 C13 120.4(2) . . ?
C12 C13 C8 120.87(19) . . ?
C7 C14 C15 122.39(14) . . ?
C7 C14 C30 123.64(14) . . ?
C15 C14 C30 113.96(13) . . ?
C16 C15 C14 122.38(15) . . ?
C16 C15 C20 118.22(15) . . ?
C20 C15 C14 119.33(14) . . ?
C15 C16 C17 120.86(18) . . ?
C18 C17 C16 119.85(18) . . ?
C17 C18 C19 120.71(17) . . ?
C18 C19 C20 119.45(19) . . ?
O2 C20 C15 114.21(15) . . ?
O2 C20 C19 124.84(17) . . ?
C19 C20 C15 120.90(17) . . ?
O2 C21 C22 108.66(19) . . ?
C21 C22 C23 117.47(19) . . ?
C22 C23 C24 117.9(2) . . ?
O1 C24 C23 114.51(17) . . ?
O1 C25 C26 123.68(16) . . ?
O1 C25 C30 116.63(14) . . ?
C26 C25 C30 119.65(16) . . ?
C27 C26 C25 120.48(18) . . ?
C26 C27 C28 120.97(17) . . ?
C27 C28 C29 118.69(18) . . ?
C30 C29 C28 121.92(17) . . ?
C25 C30 C14 122.18(14) . . ?
C29 C30 C14 119.52(14) . . ?
C29 C30 C25 118.26(15) . . ?
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 C24 1.440(2) . ?
O1 C25 1.367(2) . ?
O2 C20 1.365(2) . ?
O2 C21 1.407(2) . ?
C1 C2 1.380(3) . ?
C1 C6 1.393(3) . ?
C1 C7 1.496(2) . ?
C2 C3 1.399(3) . ?
C3 C4 1.375(5) . ?
C4 C5 1.352(5) . ?
C5 C6 1.390(4) . ?
C7 C8 1.491(2) . ?
C7 C14 1.342(2) . ?
C8 C9 1.386(2) . ?
C8 C13 1.389(2) . ?
C9 C10 1.387(3) . ?
C10 C11 1.363(4) . ?
C11 C12 1.356(3) . ?
C12 C13 1.387(3) . ?
C14 C15 1.495(2) . ?
C14 C30 1.500(2) . ?
C15 C16 1.385(2) . ?
C15 C20 1.394(2) . ?
C16 C17 1.387(3) . ?
C17 C18 1.363(3) . ?
C18 C19 1.380(3) . ?
C19 C20 1.382(3) . ?
C21 C22 1.493(3) . ?
C22 C23 1.515(4) . ?
C23 C24 1.535(3) . ?
C25 C26 1.395(2) . ?
C25 C30 1.401(2) . ?
C26 C27 1.366(3) . ?
C27 C28 1.378(3) . ?
C28 C29 1.387(3) . ?
C29 C30 1.386(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139188602
