NIR mechanochromic behaviours of a tetracyanoethylene-bridged hexa-peri-hexabenzocoronene dimer and trimer through dissociation of C‒C bonds
Oda, Kazuma; Hiroto, Satoru; Shinokubo, Hiroshi; Journal of Materials Chemistry C 5 (2017) 5310–; doi:10.1039/C7TC01270E

data_7236773
_publ_section_title
;
 NIR mechanochromic behaviours of a tetracyanoethylene-bridged
 hexa-peri-hexabenzocoronene dimer and trimer through dissociation of C--C
 bonds
;
_journal_issue                   22
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5310
_journal_paper_doi               10.1039/C7TC01270E
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C180 H131 Cl0 N4 S0'
_chemical_formula_weight         2349.89
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-11 deposited with the CCDC.
2017-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                95.064(2)
_cell_angle_beta                 98.276(2)
_cell_angle_gamma                110.727(2)
_cell_formula_units_Z            4
_cell_length_a                   22.5096(6)
_cell_length_b                   23.7690(6)
_cell_length_c                   33.7136(6)
_cell_measurement_reflns_used    30465
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.3830
_cell_measurement_theta_min      1.8910
_cell_volume                     16504.7(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       '\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  0.0626
_diffrn_reflns_av_sigmaI/netI    0.1023
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            139187
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    0.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4956
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3389
_refine_ls_number_reflns         57893
_refine_ls_number_restraints     2922
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1620
_refine_ls_R_factor_gt           0.0967
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1555P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2599
_refine_ls_wR_factor_ref         0.2915
_reflns_number_gt                26182
_reflns_number_total             57893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tc01270e2.cif
_cod_data_source_block           160901hbcdimervm6_2_a
_cod_database_code               7236773
_shelx_res_checksum              76586