#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/15/7121537.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_7121537
loop_
_publ_author_name
'Lou, Dandan'
'Lu, Xiangcheng'
'Zhang, Mengxing'
'Bai, Ming'
'Jiang, Jianzhuang'
_publ_section_title
;
 Regulating the emission of tetraphenylethenes by changing the alkoxyl
 linkage length between two neighboring phenyl moieties.
;
_journal_issue                   51
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6987
_journal_page_last               6990
_journal_paper_doi               10.1039/c8cc01184b
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C30 H26 O2'
_chemical_formula_weight         418.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-01-26 deposited with the CCDC.
2018-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.845(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3824(12)
_cell_length_b                   9.3181(12)
_cell_length_c                   25.644(3)
_cell_measurement_reflns_used    5553
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.527
_cell_measurement_theta_min      2.186
_cell_volume                     2221.0(5)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26910
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.191
_exptl_absorpt_coefficient_mu    0.077
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       bloc
_exptl_crystal_F_000             888
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0731
_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)+(0.0795P)²+1.5356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2564
_reflns_number_total             3907
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc01184b2.cif
_cod_data_source_block           qq
_cod_depositor_comments
'Adding full bibliography for 7121533--7121537.cif.'
_cod_database_code               7121537
_shelx_shelxl_version_number     2018/1
_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.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.6085(2) 0.79933(19) 0.37335(8) 0.0475(8) Uani 1 1 d G .
H1 H 0.609504 0.880789 0.352452 0.057 Uiso 1 1 calc R U
C2 C 0.73551(16) 0.7499(2) 0.40201(9) 0.0538(9) Uani 1 1 d G .
H2 H 0.821423 0.798307 0.400274 0.065 Uiso 1 1 calc R U
C3 C 0.73407(17) 0.6282(2) 0.43325(8) 0.0552(9) Uani 1 1 d G .
H3 H 0.819019 0.595090 0.452416 0.066 Uiso 1 1 calc R U
C4 C 0.6057(2) 0.5558(2) 0.43583(8) 0.0554(9) Uani 1 1 d G .
H4 H 0.604696 0.474354 0.456737 0.066 Uiso 1 1 calc R U
C5 C 0.47869(17) 0.6052(2) 0.40718(8) 0.0465(8) Uani 1 1 d G .
H5 H 0.392775 0.556833 0.408915 0.056 Uiso 1 1 calc R U
C6 C 0.48013(16) 0.7270(2) 0.37594(7) 0.0360(7) Uani 1 1 d G .
C7 C 0.3458(3) 0.7726(3) 0.34146(11) 0.0344(7) Uani 1 1 d . .
C8 C 0.3579(2) 0.7761(2) 0.28364(5) 0.0337(7) Uani 1 1 d G .
C9 C 0.44292(19) 0.67550(18) 0.26236(7) 0.0415(8) Uani 1 1 d G .
H9 H 0.490277 0.604815 0.283727 0.050 Uiso 1 1 calc R U
C10 C 0.4572(2) 0.6806(2) 0.20915(8) 0.0505(9) Uani 1 1 d G .
H10 H 0.514139 0.613271 0.194916 0.061 Uiso 1 1 calc R U
C11 C 0.3864(2) 0.7862(2) 0.17722(5) 0.0534(9) Uani 1 1 d G .
H11 H 0.396011 0.789598 0.141621 0.064 Uiso 1 1 calc R U
C12 C 0.3014(2) 0.8868(2) 0.19850(7) 0.0507(9) Uani 1 1 d G .
H12 H 0.254020 0.957471 0.177135 0.061 Uiso 1 1 calc R U
C13 C 0.28708(19) 0.88172(18) 0.25171(7) 0.0412(8) Uani 1 1 d G .
H13 H 0.230157 0.949018 0.265946 0.049 Uiso 1 1 calc R U
C14 C 0.2268(3) 0.8091(3) 0.36188(11) 0.0364(7) Uani 1 1 d . .
C15 C 0.08282(15) 0.83417(19) 0.33010(7) 0.0343(7) Uani 1 1 d G .
C16 C 0.0078(2) 0.72195(15) 0.30318(8) 0.0422(8) Uani 1 1 d G .
H16 H 0.048203 0.630687 0.303979 0.051 Uiso 1 1 calc R U
C17 C -0.12746(19) 0.74614(18) 0.27507(8) 0.0496(9) Uani 1 1 d G .
H17 H -0.177620 0.671064 0.257062 0.060 Uiso 1 1 calc R U
C18 C -0.18778(16) 0.8825(2) 0.27388(8) 0.0466(8) Uani 1 1 d G .
H18 H -0.278303 0.898733 0.255071 0.056 Uiso 1 1 calc R U
C19 C -0.11280(19) 0.99476(16) 0.30080(8) 0.0422(8) Uani 1 1 d G .
H19 H -0.153165 1.086028 0.299997 0.051 Uiso 1 1 calc R U
C20 C 0.02249(18) 0.97057(16) 0.32891(7) 0.0360(7) Uani 1 1 d G .
C21 C 0.0560(4) 1.2149(3) 0.35556(14) 0.0539(9) Uani 1 1 d . .
H21A H -0.020508 1.218938 0.377432 0.065 Uiso 1 1 calc R U
H21B H 0.018722 1.249381 0.320667 0.065 Uiso 1 1 calc R U
C22 C 0.1811(4) 1.3048(4) 0.37894(14) 0.0630(10) Uani 1 1 d . .
H22A H 0.150259 1.404133 0.378773 0.076 Uiso 1 1 calc R U
H22B H 0.255806 1.297907 0.356378 0.076 Uiso 1 1 calc R U
C23 C 0.2457(4) 1.2659(4) 0.43423(14) 0.0618(10) Uani 1 1 d . .
H23A H 0.174346 1.212420 0.450304 0.074 Uiso 1 1 calc R U
H23B H 0.264363 1.354038 0.454101 0.074 Uiso 1 1 calc R U
C24 C 0.3831(4) 1.1789(4) 0.44006(15) 0.0642(11) Uani 1 1 d . .
H24A H 0.451754 1.227072 0.421002 0.077 Uiso 1 1 calc R U
H24B H 0.423417 1.177321 0.476956 0.077 Uiso 1 1 calc R U
C25 C 0.2240(2) 0.8250(2) 0.42015(6) 0.0399(7) Uani 1 1 d G .
C26 C 0.2912(2) 0.9399(2) 0.44807(8) 0.0461(8) Uani 1 1 d G .
C27 C 0.2804(3) 0.9560(2) 0.50127(8) 0.0664(11) Uani 1 1 d G .
H27 H 0.325330 1.032848 0.519954 0.080 Uiso 1 1 calc R U
C28 C 0.2023(3) 0.8573(3) 0.52655(6) 0.0745(12) Uani 1 1 d G .
H28 H 0.195039 0.868114 0.562146 0.089 Uiso 1 1 calc R U
C29 C 0.1351(3) 0.7425(3) 0.49863(9) 0.0702(12) Uani 1 1 d G .
H29 H 0.082872 0.676435 0.515546 0.084 Uiso 1 1 calc R U
C30 C 0.1460(2) 0.7263(2) 0.44543(8) 0.0528(9) Uani 1 1 d G .
H30 H 0.100994 0.649489 0.426754 0.063 Uiso 1 1 calc R U
O1 O 0.3667(2) 1.0331(3) 0.42149(8) 0.0543(6) Uani 1 1 d . .
O2 O 0.1070(2) 1.0729(2) 0.35287(10) 0.0577(7) 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 0.0033 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
C2 C1 C6 120.0
C3 C2 C1 120.0
C2 C3 C4 120.0
C3 C4 C5 120.0
C6 C5 C4 120.0
C5 C6 C1 120.0
C5 C6 C7 119.88(16)
C1 C6 C7 119.90(16)
C14 C7 C6 121.3(3)
C14 C7 C8 124.0(2)
C6 C7 C8 114.7(2)
C9 C8 C13 120.0
C9 C8 C7 119.83(15)
C13 C8 C7 120.15(15)
C10 C9 C8 120.0
C9 C10 C11 120.0
C12 C11 C10 120.0
C13 C12 C11 120.0
C12 C13 C8 120.0
C7 C14 C15 124.4(3)
C7 C14 C25 122.8(3)
C15 C14 C25 112.8(2)
C16 C15 C20 120.0
C16 C15 C14 120.73(16)
C20 C15 C14 119.25(16)
C15 C16 C17 120.0
C18 C17 C16 120.0
C17 C18 C19 120.0
C20 C19 C18 120.0
O2 C20 C19 124.45(15)
O2 C20 C15 115.38(15)
C19 C20 C15 120.0
O2 C21 C22 106.9(3)
C21 C22 C23 115.7(3)
C22 C23 C24 116.7(3)
O1 C24 C23 114.9(3)
C26 C25 C30 120.0
C26 C25 C14 121.25(17)
C30 C25 C14 118.66(17)
O1 C26 C27 122.36(17)
O1 C26 C25 117.64(17)
C27 C26 C25 120.0
C26 C27 C28 120.0
C29 C28 C27 120.0
C30 C29 C28 120.0
C29 C30 C25 120.0
C26 O1 C24 118.4(2)
C20 O2 C21 120.5(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.3900
C1 C6 1.3900
C2 C3 1.3900
C3 C4 1.3900
C4 C5 1.3900
C5 C6 1.3900
C6 C7 1.499(3)
C7 C14 1.340(4)
C7 C8 1.502(3)
C8 C9 1.3900
C8 C13 1.3900
C9 C10 1.3900
C10 C11 1.3900
C11 C12 1.3900
C12 C13 1.3900
C14 C15 1.498(3)
C14 C25 1.506(3)
C15 C16 1.3900
C15 C20 1.3900
C16 C17 1.3900
C17 C18 1.3900
C18 C19 1.3900
C19 C20 1.3900
C20 O2 1.335(2)
C21 O2 1.412(4)
C21 C22 1.499(5)
C22 C23 1.508(5)
C23 C24 1.513(5)
C24 O1 1.440(4)
C25 C26 1.3900
C25 C30 1.3900
C26 O1 1.362(3)
C26 C27 1.3900
C27 C28 1.3900
C28 C29 1.3900
C29 C30 1.3900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139188602
