Shape-Memory and Self-Healing Effects in Mechanosalient Molecular Crystals.
Karothu, Durga Prasad; Weston, James; Desta, Israel Tilahun; Naumov, Panče; Journal of the American Chemical Society 138 (2016) 13298–13306; doi:10.1021/jacs.6b07406

data_4130845
_publ_section_title
;
 Shape-Memory and Self-Healing Effects in Mechanosalient Molecular
 Crystals.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13298
_journal_page_last               13306
_journal_paper_doi               10.1021/jacs.6b07406
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C8 H6 O4'
_chemical_formula_weight         166.13
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                71.9930(10)
_cell_angle_beta                 76.0930(10)
_cell_angle_gamma                87.1980(10)
_cell_formula_units_Z            1
_cell_length_a                   5.0384(5)
_cell_length_b                   5.3623(5)
_cell_length_c                   7.0060(7)
_cell_measurement_reflns_used    684
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      3.1
_cell_volume                     174.67(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0094
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5438
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.991
_diffrn_reflns_theta_min         3.147
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             86
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.6671
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0337
_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/[\s^2^(Fo^2^)+(0.0730P)^2^+0.0400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1104
_reflns_Friedel_coverage         0.000
_reflns_number_gt                623
_reflns_number_total             684
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b07406_si_022.cif
_cod_data_source_block           TA_Form_2
_cod_database_code               4130845
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              13915
_shelx_hkl_checksum              86461