#------------------------------------------------------------------------------
#$Date: 2025-08-23 02:36:08 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/03/8000350.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_8000350
loop_
_publ_author_name
'Roy, Syamantak'
'Hazra, Arpan'
'Bandyopadhyay, Arkamita'
'Raut, Devraj'
'Madhuri, P. Lakshmi'
'Rao, D. S. Shankar'
'Ramamurty, Upadrasta'
'Pati, Swapan Kumar'
'Krishna Prasad, S.'
'Maji, Tapas Kumar'
_publ_section_title
;
 Reversible Polymorphism, Liquid Crystallinity, and Stimuli-Responsive
 Luminescence in a Bola-amphiphilic π-System: Structure-Property
 Correlations Through Nanoindentation and DFT Calculations.
;
_journal_issue                   20
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              4086
_journal_page_last               4092
_journal_paper_doi               10.1021/acs.jpclett.6b01891
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C60 H86 O6'
_chemical_formula_weight         903.29
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.132(2)
_cell_angle_beta                 101.941(2)
_cell_angle_gamma                103.882(2)
_cell_formula_units_Z            1
_cell_length_a                   7.1245(3)
_cell_length_b                   12.6264(6)
_cell_length_c                   16.7681(10)
_cell_measurement_reflns_used    6483
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.89
_cell_volume                     1385.09(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT  A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19273
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9946
_exptl_absorpt_correction_T_min  0.9899
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1568
_refine_ls_R_factor_gt           0.0668
_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)+(0.1083P)²+0.3336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.2436
_reflns_number_gt                2124
_reflns_number_total             4809
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            jz6b01891_si_001.cif
_cod_data_source_block           OPE_C18_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8000350
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C -0.6880(6) 0.3115(3) 0.0417(3) 0.1032(14) Uani 1 1 d .
H1A H -0.7226 0.2824 -0.0190 0.124 Uiso 1 1 calc R
H1B H -0.7903 0.2680 0.0625 0.124 Uiso 1 1 calc R
C2 C -0.4912(6) 0.2966(3) 0.0794(3) 0.1010(14) Uani 1 1 d .
H2A H -0.5182 0.2233 0.0916 0.121 Uiso 1 1 calc R
H2B H -0.4199 0.2930 0.0360 0.121 Uiso 1 1 calc R
C3 C -0.3561(6) 0.3759(4) 0.1536(3) 0.1087(15) Uani 1 1 d .
H3A H -0.4222 0.3742 0.1986 0.130 Uiso 1 1 calc R
H3B H -0.3388 0.4503 0.1434 0.130 Uiso 1 1 calc R
C4 C -0.1548(5) 0.3655(3) 0.1857(2) 0.0842(11) Uani 1 1 d .
H4A H -0.1712 0.2952 0.2025 0.101 Uiso 1 1 calc R
H4B H -0.0935 0.3587 0.1391 0.101 Uiso 1 1 calc R
C5 C -0.0125(6) 0.4548(3) 0.2562(3) 0.1018(14) Uani 1 1 d .
H5A H -0.0705 0.4575 0.3038 0.122 Uiso 1 1 calc R
H5B H -0.0055 0.5257 0.2410 0.122 Uiso 1 1 calc R
C6 C 0.1951(5) 0.4521(3) 0.2866(2) 0.0834(11) Uani 1 1 d .
H6A H 0.2527 0.4461 0.2389 0.100 Uiso 1 1 calc R
H6B H 0.1899 0.3836 0.3052 0.100 Uiso 1 1 calc R
C7 C 0.3347(5) 0.5478(3) 0.3556(3) 0.0894(12) Uani 1 1 d .
H7A H 0.3353 0.6165 0.3377 0.107 Uiso 1 1 calc R
H7B H 0.2793 0.5518 0.4039 0.107 Uiso 1 1 calc R
C8 C 0.5457(5) 0.5483(3) 0.3845(2) 0.0824(11) Uani 1 1 d .
H8A H 0.6020 0.5446 0.3364 0.099 Uiso 1 1 calc R
H8B H 0.5461 0.4799 0.4028 0.099 Uiso 1 1 calc R
C9 C 0.6820(5) 0.6462(3) 0.4540(2) 0.0803(11) Uani 1 1 d .
H9A H 0.6816 0.7145 0.4358 0.096 Uiso 1 1 calc R
H9B H 0.6258 0.6499 0.5021 0.096 Uiso 1 1 calc R
C10 C 0.8929(5) 0.6465(3) 0.4828(2) 0.0821(11) Uani 1 1 d .
H10A H 0.9500 0.6443 0.4350 0.099 Uiso 1 1 calc R
H10B H 0.8934 0.5776 0.5002 0.099 Uiso 1 1 calc R
C11 C 1.0274(5) 0.7437(3) 0.5532(2) 0.0769(10) Uani 1 1 d .
H11A H 0.9680 0.7475 0.6004 0.092 Uiso 1 1 calc R
H11B H 1.0307 0.8124 0.5351 0.092 Uiso 1 1 calc R
C12 C 1.2392(5) 0.7418(3) 0.5841(2) 0.0840(11) Uani 1 1 d .
H12A H 1.2358 0.6712 0.5995 0.101 Uiso 1 1 calc R
H12B H 1.3008 0.7419 0.5377 0.101 Uiso 1 1 calc R
C13 C 1.3710(5) 0.8361(3) 0.6575(2) 0.0808(11) Uani 1 1 d .
H13A H 1.3796 0.9065 0.6413 0.097 Uiso 1 1 calc R
H13B H 1.3064 0.8382 0.7031 0.097 Uiso 1 1 calc R
C14 C 1.5794(5) 0.8311(3) 0.6906(2) 0.0865(12) Uani 1 1 d .
H14A H 1.6472 0.8344 0.6462 0.104 Uiso 1 1 calc R
H14B H 1.5710 0.7586 0.7033 0.104 Uiso 1 1 calc R
C15 C 1.7063(5) 0.9218(3) 0.7677(2) 0.0868(12) Uani 1 1 d .
H15A H 1.7176 0.9945 0.7549 0.104 Uiso 1 1 calc R
H15B H 1.6381 0.9196 0.8120 0.104 Uiso 1 1 calc R
C16 C 1.9134(6) 0.9137(3) 0.8005(3) 0.0954(13) Uani 1 1 d .
H16A H 1.9015 0.8408 0.8129 0.115 Uiso 1 1 calc R
H16B H 1.9810 0.9159 0.7560 0.115 Uiso 1 1 calc R
C17 C 2.0418(7) 1.0021(4) 0.8768(3) 0.1210(16) Uani 1 1 d .
H17A H 1.9736 1.0009 0.9212 0.145 Uiso 1 1 calc R
H17B H 2.0562 1.0751 0.8643 0.145 Uiso 1 1 calc R
C18 C 2.2484(7) 0.9912(5) 0.9095(4) 0.164(2) Uani 1 1 d .
H18A H 2.3208 1.0519 0.9586 0.246 Uiso 1 1 calc R
H18B H 2.3192 0.9943 0.8668 0.246 Uiso 1 1 calc R
H18C H 2.2366 0.9204 0.9241 0.246 Uiso 1 1 calc R
C19 C 0.2504(5) 0.9267(3) 0.4148(2) 0.0609(9) Uani 1 1 d .
C20 C 0.0586(4) 0.8704(2) 0.35066(18) 0.0561(8) Uani 1 1 d .
C21 C -0.1056(5) 0.9075(3) 0.3526(2) 0.0736(10) Uani 1 1 d .
H21 H -0.0951 0.9708 0.3941 0.088 Uiso 1 1 calc R
C22 C -0.2870(5) 0.8522(3) 0.2936(2) 0.0770(11) Uani 1 1 d .
H22 H -0.3976 0.8785 0.2957 0.092 Uiso 1 1 calc R
C23 C -0.3050(5) 0.7579(3) 0.2315(2) 0.0636(9) Uani 1 1 d .
C24 C -0.1371(5) 0.7219(3) 0.2286(2) 0.0732(10) Uani 1 1 d .
H24 H -0.1461 0.6597 0.1863 0.088 Uiso 1 1 calc R
C25 C 0.0430(5) 0.7773(3) 0.2877(2) 0.0695(10) Uani 1 1 d .
H25 H 0.1547 0.7523 0.2853 0.083 Uiso 1 1 calc R
C26 C -0.4930(5) 0.6970(3) 0.1711(2) 0.0689(10) Uani 1 1 d .
C27 C -0.6454(5) 0.6405(3) 0.1208(2) 0.0715(10) Uani 1 1 d .
C28 C -0.9800(5) 0.6134(3) 0.0305(2) 0.0718(10) Uani 1 1 d .
H28 H -0.9668 0.6895 0.0509 0.086 Uiso 1 1 calc R
C29 C -0.8271(4) 0.5700(3) 0.05960(19) 0.0647(9) Uani 1 1 d .
C30 C -0.8460(5) 0.4558(3) 0.0290(2) 0.0692(10) Uani 1 1 d .
O1 O 0.3983(3) 0.8906(2) 0.41292(15) 0.0845(8) Uani 1 1 d .
O2 O 0.2576(3) 1.0130(2) 0.47048(15) 0.0887(8) Uani 1 1 d .
H2 H 0.3702 1.0379 0.5031 0.133 Uiso 1 1 calc R
O3 O -0.6869(4) 0.4209(2) 0.06011(18) 0.1098(11) 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 C1 C2 112.4(3) . .
C3 C2 C1 121.0(4) . .
C2 C3 C4 120.2(4) . .
C5 C4 C3 118.8(3) . .
C4 C5 C6 120.7(3) . .
C5 C6 C7 118.1(3) . .
C8 C7 C6 118.7(3) . .
C7 C8 C9 117.1(3) . .
C10 C9 C8 117.1(3) . .
C9 C10 C11 116.8(3) . .
C10 C11 C12 116.6(3) . .
C13 C12 C11 116.6(3) . .
C14 C13 C12 116.4(3) . .
C13 C14 C15 116.1(3) . .
C16 C15 C14 115.0(3) . .
C17 C16 C15 116.1(4) . .
C16 C17 C18 115.2(4) . .
O1 C19 O2 122.6(3) . .
O1 C19 C20 120.3(3) . .
O2 C19 C20 117.1(3) . .
C21 C20 C25 119.2(3) . .
C21 C20 C19 121.1(3) . .
C25 C20 C19 119.7(3) . .
C20 C21 C22 120.9(3) . .
C21 C22 C23 120.2(3) . .
C22 C23 C24 118.8(3) . .
C22 C23 C26 121.4(3) . .
C24 C23 C26 119.8(3) . .
C25 C24 C23 120.5(3) . .
C24 C25 C20 120.3(3) . .
C27 C26 C23 176.0(4) . .
C26 C27 C29 178.5(4) . .
C29 C28 C30 120.3(3) . 2_365
C28 C29 C30 120.0(3) . .
C28 C29 C27 121.1(3) . .
C30 C29 C27 118.9(3) . .
O3 C30 C28 124.4(3) . 2_365
O3 C30 C29 116.0(3) . .
C28 C30 C29 119.6(3) 2_365 .
C1 O3 C30 123.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O3 1.353(4) .
C1 C2 1.486(5) .
C2 C3 1.427(5) .
C3 C4 1.470(5) .
C4 C5 1.462(5) .
C5 C6 1.472(5) .
C6 C7 1.482(5) .
C7 C8 1.480(5) .
C8 C9 1.493(5) .
C9 C10 1.479(5) .
C10 C11 1.492(5) .
C11 C12 1.499(5) .
C12 C13 1.495(5) .
C13 C14 1.495(5) .
C14 C15 1.499(5) .
C15 C16 1.499(5) .
C16 C17 1.481(5) .
C17 C18 1.510(6) .
C19 O1 1.248(4) .
C19 O2 1.274(4) .
C19 C20 1.470(4) .
C20 C21 1.364(4) .
C20 C25 1.385(4) .
C21 C22 1.381(4) .
C22 C23 1.383(4) .
C23 C24 1.384(4) .
C23 C26 1.434(4) .
C24 C25 1.376(4) .
C26 C27 1.190(4) .
C27 C29 1.438(4) .
C28 C29 1.377(4) .
C28 C30 1.388(4) 2_365
C29 C30 1.397(5) .
C30 O3 1.355(4) .
C30 C28 1.388(4) 2_365
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168344057
