#------------------------------------------------------------------------------
#$Date: 2022-08-20 00:54:49 +0300 (Sat, 20 Aug 2022) $
#$Revision: 277323 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/05/7130559.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_7130559
loop_
_publ_author_name
'Meng, Qi'
'Cui, Liwen'
'Liao, Qi'
'Xu, Jian'
'Wang, Yuxiang'
_publ_section_title
;
 Chiral cyclic architectonics with tetraphenylethylenes: conformation
 immobilization, optical resolution and circularly polarized luminescence
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04139A
_journal_year                    2022
_chemical_formula_moiety         'C48 H34 O2'
_chemical_formula_sum            'C48 H34 O2'
_chemical_formula_weight         642.75
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-06-29 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                113.373(3)
_cell_angle_beta                 100.425(3)
_cell_angle_gamma                100.824(4)
_cell_formula_units_Z            2
_cell_length_a                   10.5253(13)
_cell_length_b                   12.6297(15)
_cell_length_c                   14.6251(16)
_cell_measurement_reflns_used    1937
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.168
_cell_measurement_theta_min      2.328
_cell_volume                     1681.0(3)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_unetI/netI     0.1313
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18951
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         2.054
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0877 before and 0.0626 after correction. The Ratio of minimum to maximum transmission is 0.9351. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1803
_refine_ls_R_factor_gt           0.0728
_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)+(0.0471P)²+0.0319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3269
_reflns_number_total             6798
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04139a2.cif
_cod_data_source_block           06071_0m
_cod_database_code               7130559
_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.
;
_shelx_estimated_absorpt_t_max   0.998
_shelx_estimated_absorpt_t_min   0.994
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C2(H2), C3(H3), C8(H8), C34(H34), C40(H40), C18(H18), C33(H33),
 C37(H37), C7(H7), C39(H39), C5(H5), C30(H30), C6(H6), C13(H13), C38(H38),
 C16(H16), C31(H31), C23(H23), C26(H26), C14(H14), C24(H24), C32(H32), C44(H44),
  C15(H15), C48(H48), C25(H25), C45(H45), C47(H47), C46(H46)
;
_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
O2 O 0.5586(2) 0.49376(18) 0.65350(16) 0.0359(6) Uani 1 1 d . . . . .
O1 O 0.4471(2) 0.46983(18) 0.85400(16) 0.0353(6) Uani 1 1 d . . . . .
C11 C 0.5771(3) 0.6508(3) 0.8135(2) 0.0292(8) Uani 1 1 d . . . . .
C10 C 0.4272(3) 0.6126(3) 0.7921(2) 0.0274(7) Uani 1 1 d . . . . .
C4 C 0.2061(3) 0.6432(3) 0.7397(2) 0.0305(8) Uani 1 1 d . . . . .
C20 C 0.6407(3) 0.5897(3) 0.7444(2) 0.0319(8) Uani 1 1 d . . . . .
C1 C 0.3653(3) 0.5253(3) 0.8164(2) 0.0314(8) Uani 1 1 d . . . . .
C19 C 0.7820(3) 0.6236(3) 0.7672(2) 0.0356(8) Uani 1 1 d . . . . .
H19 H 0.824462 0.577478 0.720179 0.043 Uiso 1 1 calc R . . . .
C29 C 0.3839(3) 0.2218(3) 0.5277(2) 0.0315(8) Uani 1 1 d . . . . .
C2 C 0.2255(3) 0.4966(3) 0.8053(2) 0.0353(8) Uani 1 1 d . . . . .
H2 H 0.184489 0.436889 0.823342 0.042 Uiso 1 1 calc R . . . .
C9 C 0.3476(3) 0.6720(3) 0.7509(2) 0.0293(8) Uani 1 1 d . . . . .
C36 C 0.3377(3) 0.1992(3) 0.7162(2) 0.0338(8) Uani 1 1 d . . . . .
C12 C 0.6550(3) 0.7571(3) 0.9057(2) 0.0325(8) Uani 1 1 d . . . . .
C35 C 0.4753(3) 0.2362(3) 0.7043(2) 0.0325(8) Uani 1 1 d . . . . .
C28 C 0.4954(3) 0.2415(3) 0.6178(2) 0.0323(8) Uani 1 1 d . . . . .
C22 C 0.6915(3) 0.3549(3) 0.5819(2) 0.0346(8) Uani 1 1 d . . . . .
C3 C 0.1492(3) 0.5555(3) 0.7681(2) 0.0361(8) Uani 1 1 d . . . . .
H3 H 0.055242 0.536337 0.761458 0.043 Uiso 1 1 calc R . . . .
C8 C 0.4043(3) 0.7604(3) 0.7217(2) 0.0368(8) Uani 1 1 d . . . . .
H8 H 0.497799 0.779279 0.726800 0.044 Uiso 1 1 calc R . . . .
C34 C 0.2880(3) 0.2847(3) 0.5391(3) 0.0362(8) Uani 1 1 d . . . . .
H34 H 0.290633 0.341708 0.606111 0.043 Uiso 1 1 calc R . . . .
C41 C 0.2983(3) 0.2661(3) 0.8031(2) 0.0344(8) Uani 1 1 d . . . . .
C17 C 0.7980(3) 0.7940(3) 0.9269(2) 0.0339(8) Uani 1 1 d . . . . .
C40 C 0.1721(3) 0.2223(3) 0.8107(3) 0.0405(9) Uani 1 1 d . . . . .
H40 H 0.146146 0.267301 0.869999 0.049 Uiso 1 1 calc R . . . .
C27 C 0.6329(3) 0.2612(3) 0.6025(2) 0.0354(8) Uani 1 1 d . . . . .
C18 C 0.8588(3) 0.7229(3) 0.8567(2) 0.0374(9) Uani 1 1 d . . . . .
H18 H 0.954316 0.744283 0.871855 0.045 Uiso 1 1 calc R . . . .
C42 C 0.3899(3) 0.3852(3) 0.8891(2) 0.0368(8) Uani 1 1 d . . . . .
H42A H 0.338043 0.422353 0.936845 0.044 Uiso 1 1 calc R . . . .
H42B H 0.464332 0.369516 0.929183 0.044 Uiso 1 1 calc R . . . .
C33 C 0.1890(3) 0.2644(3) 0.4530(3) 0.0401(9) Uani 1 1 d . . . . .
H33 H 0.124806 0.308702 0.461274 0.048 Uiso 1 1 calc R . . . .
C37 C 0.2459(3) 0.0905(3) 0.6397(3) 0.0383(9) Uani 1 1 d . . . . .
H37 H 0.271292 0.043816 0.580734 0.046 Uiso 1 1 calc R . . . .
C21 C 0.6160(3) 0.4417(3) 0.5698(2) 0.0378(9) Uani 1 1 d . . . . .
H21A H 0.678629 0.507317 0.565229 0.045 Uiso 1 1 calc R . . . .
H21B H 0.542767 0.398639 0.503662 0.045 Uiso 1 1 calc R . . . .
C7 C 0.3264(4) 0.8189(3) 0.6864(2) 0.0394(9) Uani 1 1 d . . . . .
H7 H 0.366500 0.878794 0.668177 0.047 Uiso 1 1 calc R . . . .
C43 C 0.5906(3) 0.2575(3) 0.7925(2) 0.0371(9) Uani 1 1 d . . . . .
C39 C 0.0831(3) 0.1154(3) 0.7349(3) 0.0410(9) Uani 1 1 d . . . . .
H39 H -0.002828 0.087002 0.742223 0.049 Uiso 1 1 calc R . . . .
C5 C 0.1290(3) 0.7056(3) 0.7021(2) 0.0380(9) Uani 1 1 d . . . . .
H5 H 0.034848 0.687004 0.694459 0.046 Uiso 1 1 calc R . . . .
C30 C 0.3779(3) 0.1396(3) 0.4286(3) 0.0389(9) Uani 1 1 d . . . . .
H30 H 0.444409 0.097815 0.419618 0.047 Uiso 1 1 calc R . . . .
C6 C 0.1873(4) 0.7913(3) 0.6767(2) 0.0401(9) Uani 1 1 d . . . . .
H6 H 0.134032 0.832845 0.652367 0.048 Uiso 1 1 calc R . . . .
C13 C 0.5964(3) 0.8313(3) 0.9752(2) 0.0403(9) Uani 1 1 d . . . . .
H13 H 0.501594 0.807158 0.964034 0.048 Uiso 1 1 calc R . . . .
C38 C 0.1192(4) 0.0496(3) 0.6482(3) 0.0445(9) Uani 1 1 d . . . . .
H38 H 0.057436 -0.023288 0.594610 0.053 Uiso 1 1 calc R . . . .
C16 C 0.8755(4) 0.9016(3) 1.0163(3) 0.0416(9) Uani 1 1 d . . . . .
H16 H 0.971075 0.924453 1.032537 0.050 Uiso 1 1 calc R . . . .
C31 C 0.2768(3) 0.1175(3) 0.3425(3) 0.0421(9) Uani 1 1 d . . . . .
H31 H 0.272578 0.059387 0.275483 0.051 Uiso 1 1 calc R . . . .
C23 C 0.8207(3) 0.3687(3) 0.5707(3) 0.0448(9) Uani 1 1 d . . . . .
H23 H 0.860337 0.432737 0.556904 0.054 Uiso 1 1 calc R . . . .
C26 C 0.7061(4) 0.1811(3) 0.6080(2) 0.0441(9) Uani 1 1 d . . . . .
H26 H 0.666702 0.115476 0.620064 0.053 Uiso 1 1 calc R . . . .
C14 C 0.6728(4) 0.9374(3) 1.0584(3) 0.0477(10) Uani 1 1 d . . . . .
H14 H 0.630581 0.987638 1.102575 0.057 Uiso 1 1 calc R . . . .
C24 C 0.8926(4) 0.2904(4) 0.5793(3) 0.0511(11) Uani 1 1 d . . . . .
H24 H 0.982075 0.302130 0.573531 0.061 Uiso 1 1 calc R . . . .
C32 C 0.1820(4) 0.1806(3) 0.3549(3) 0.0449(9) Uani 1 1 d . . . . .
H32 H 0.112483 0.166448 0.296377 0.054 Uiso 1 1 calc R . . . .
C44 C 0.6981(3) 0.3620(3) 0.8397(3) 0.0461(10) Uani 1 1 d . . . . .
H44 H 0.697058 0.423789 0.818313 0.055 Uiso 1 1 calc R . . . .
C15 C 0.8134(4) 0.9719(3) 1.0785(3) 0.0477(10) Uani 1 1 d . . . . .
H15 H 0.865905 1.045569 1.136592 0.057 Uiso 1 1 calc R . . . .
C48 C 0.5921(4) 0.1704(3) 0.8282(3) 0.0476(10) Uani 1 1 d . . . . .
H48 H 0.517601 0.100107 0.799154 0.057 Uiso 1 1 calc R . . . .
C25 C 0.8341(4) 0.1956(4) 0.5962(3) 0.0506(10) Uani 1 1 d . . . . .
H25 H 0.882052 0.140073 0.599842 0.061 Uiso 1 1 calc R . . . .
C45 C 0.8064(4) 0.3767(4) 0.9173(3) 0.0656(12) Uani 1 1 d . . . . .
H45 H 0.879695 0.448196 0.948345 0.079 Uiso 1 1 calc R . . . .
C47 C 0.7015(5) 0.1854(4) 0.9059(3) 0.0653(12) Uani 1 1 d . . . . .
H47 H 0.702633 0.124902 0.928846 0.078 Uiso 1 1 calc R . . . .
C46 C 0.8088(5) 0.2887(5) 0.9498(3) 0.0746(14) Uani 1 1 d . . . . .
H46 H 0.884226 0.298918 1.002514 0.090 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
C20 O2 C21 118.6(2) . . ?
C1 O1 C42 119.0(3) . . ?
C20 C11 C10 121.6(3) . . ?
C20 C11 C12 119.3(3) . . ?
C12 C11 C10 119.0(3) . . ?
C1 C10 C11 121.0(3) . . ?
C1 C10 C9 119.4(3) . . ?
C9 C10 C11 119.5(3) . . ?
C3 C4 C9 118.6(3) . . ?
C3 C4 C5 122.5(3) . . ?
C5 C4 C9 118.9(3) . . ?
O2 C20 C19 122.7(3) . . ?
C11 C20 O2 116.2(3) . . ?
C11 C20 C19 121.1(3) . . ?
O1 C1 C10 116.6(3) . . ?
O1 C1 C2 122.2(3) . . ?
C10 C1 C2 121.2(3) . . ?
C18 C19 C20 120.3(3) . . ?
C34 C29 C28 122.6(3) . . ?
C30 C29 C28 118.8(3) . . ?
C30 C29 C34 118.6(3) . . ?
C3 C2 C1 119.6(3) . . ?
C4 C9 C10 119.4(3) . . ?
C8 C9 C10 122.3(3) . . ?
C8 C9 C4 118.3(3) . . ?
C41 C36 C35 122.9(3) . . ?
C37 C36 C35 118.8(3) . . ?
C37 C36 C41 118.2(3) . . ?
C17 C12 C11 119.3(3) . . ?
C13 C12 C11 122.8(3) . . ?
C13 C12 C17 117.8(3) . . ?
C28 C35 C36 123.0(3) . . ?
C28 C35 C43 121.5(3) . . ?
C43 C35 C36 115.3(3) . . ?
C35 C28 C29 123.7(3) . . ?
C35 C28 C27 121.4(3) . . ?
C27 C28 C29 114.8(3) . . ?
C27 C22 C21 121.4(3) . . ?
C23 C22 C27 119.8(3) . . ?
C23 C22 C21 118.8(3) . . ?
C2 C3 C4 121.8(3) . . ?
C7 C8 C9 120.9(3) . . ?
C33 C34 C29 120.0(3) . . ?
C36 C41 C42 122.0(3) . . ?
C40 C41 C36 119.3(3) . . ?
C40 C41 C42 118.7(3) . . ?
C18 C17 C12 118.8(3) . . ?
C18 C17 C16 121.6(3) . . ?
C16 C17 C12 119.6(3) . . ?
C39 C40 C41 121.8(3) . . ?
C22 C27 C28 123.2(3) . . ?
C22 C27 C26 118.3(3) . . ?
C26 C27 C28 118.5(3) . . ?
C19 C18 C17 120.9(3) . . ?
O1 C42 C41 114.5(3) . . ?
C34 C33 C32 121.0(3) . . ?
C38 C37 C36 121.5(3) . . ?
O2 C21 C22 113.7(3) . . ?
C8 C7 C6 120.6(3) . . ?
C44 C43 C35 121.7(3) . . ?
C44 C43 C48 118.5(3) . . ?
C48 C43 C35 119.8(3) . . ?
C40 C39 C38 119.7(3) . . ?
C6 C5 C4 121.2(3) . . ?
C31 C30 C29 121.3(3) . . ?
C5 C6 C7 120.1(3) . . ?
C14 C13 C12 121.5(3) . . ?
C39 C38 C37 119.5(3) . . ?
C15 C16 C17 120.1(3) . . ?
C32 C31 C30 119.5(3) . . ?
C24 C23 C22 120.9(4) . . ?
C25 C26 C27 121.2(4) . . ?
C13 C14 C15 120.0(3) . . ?
C25 C24 C23 119.7(4) . . ?
C33 C32 C31 119.6(3) . . ?
C45 C44 C43 120.6(4) . . ?
C16 C15 C14 120.9(3) . . ?
C47 C48 C43 120.6(4) . . ?
C24 C25 C26 120.1(4) . . ?
C46 C45 C44 120.4(4) . . ?
C46 C47 C48 119.8(4) . . ?
C45 C46 C47 120.0(4) . . ?
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
O2 C20 1.377(3) . ?
O2 C21 1.441(3) . ?
O1 C1 1.376(4) . ?
O1 C42 1.440(4) . ?
C11 C10 1.495(4) . ?
C11 C20 1.373(4) . ?
C11 C12 1.430(4) . ?
C10 C1 1.376(4) . ?
C10 C9 1.428(4) . ?
C4 C9 1.427(4) . ?
C4 C3 1.402(4) . ?
C4 C5 1.415(4) . ?
C20 C19 1.405(4) . ?
C1 C2 1.410(4) . ?
C19 C18 1.369(4) . ?
C29 C28 1.497(4) . ?
C29 C34 1.392(4) . ?
C29 C30 1.390(4) . ?
C2 C3 1.372(4) . ?
C9 C8 1.417(4) . ?
C36 C35 1.499(4) . ?
C36 C41 1.404(4) . ?
C36 C37 1.400(4) . ?
C12 C17 1.426(4) . ?
C12 C13 1.407(4) . ?
C35 C28 1.345(4) . ?
C35 C43 1.499(4) . ?
C28 C27 1.494(4) . ?
C22 C27 1.395(4) . ?
C22 C21 1.515(4) . ?
C22 C23 1.386(4) . ?
C8 C7 1.364(4) . ?
C34 C33 1.380(4) . ?
C41 C40 1.381(4) . ?
C41 C42 1.513(4) . ?
C17 C18 1.410(4) . ?
C17 C16 1.418(4) . ?
C40 C39 1.376(4) . ?
C27 C26 1.400(4) . ?
C33 C32 1.383(4) . ?
C37 C38 1.383(4) . ?
C7 C6 1.408(5) . ?
C43 C44 1.390(4) . ?
C43 C48 1.394(4) . ?
C39 C38 1.378(5) . ?
C5 C6 1.355(4) . ?
C30 C31 1.385(4) . ?
C13 C14 1.367(4) . ?
C16 C15 1.355(5) . ?
C31 C32 1.383(5) . ?
C23 C24 1.382(5) . ?
C26 C25 1.377(5) . ?
C14 C15 1.402(5) . ?
C24 C25 1.374(5) . ?
C44 C45 1.380(5) . ?
C48 C47 1.388(5) . ?
C45 C46 1.375(6) . ?
C47 C46 1.381(6) . ?
