Reversible Polymorphism, Liquid Crystallinity, and Stimuli-Responsive Luminescence in a Bola-amphiphilic π-System: Structure-Property Correlations Through Nanoindentation and DFT Calculations.
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; The journal of physical chemistry letters 7 (2016) 4086–4092; doi:10.1021/acs.jpclett.6b01891

data_8000349
_publ_section_title
;
 Reversible Polymorphism, Liquid Crystallinity, and Stimuli-Responsive
 Luminescence in a Bola-amphiphilic \p-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                73.665(9)
_cell_angle_beta                 83.571(10)
_cell_angle_gamma                83.540(10)
_cell_formula_units_Z            1
_cell_length_a                   6.6764(10)
_cell_length_b                   13.184(3)
_cell_length_c                   17.361(3)
_cell_measurement_reflns_used    8752
_cell_measurement_temperature    383(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.11
_cell_volume                     1452.0(5)
_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      383(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.3270
_diffrn_reflns_av_sigmaI/netI    0.2904
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21718
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.9948
_exptl_absorpt_correction_T_min  0.9904
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.033
_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          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.127
_refine_diff_density_min         -0.113
_refine_diff_density_rms         0.026
_refine_ls_extinction_coef       0.009(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5082
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.4051
_refine_ls_R_factor_gt           0.1370
_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/[\s^2^(Fo^2^)+(0.0550P)^2^+1.9057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2264
_refine_ls_wR_factor_ref         0.3438
_reflns_number_gt                1227
_reflns_number_total             5082
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jz6b01891_si_003.cif
_cod_data_source_block           OPE_C18_1"
_cod_depositor_comments
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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 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8000349