Enhancement of dissipated energy by large bending of an organic single crystal undergoing twinning deformation
Mir, Sajjad Husain; Takasaki, Yuichi; Engel, Emile R.; Takamizawa, Satoshi; RSC Advances 8 (2018) 21933–; doi:10.1039/C8RA02499E

data_7230891
_publ_section_title
;
 Enhancement of dissipated energy by large bending of an organic single
 crystal undergoing twinning deformation
;
_journal_issue                   39
_journal_name_full               'RSC Advances'
_journal_page_first              21933
_journal_paper_doi               10.1039/C8RA02499E
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C8 H7 N O4'
_chemical_formula_weight         181.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-20 deposited with the CCDC.
2018-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                89.28(3)
_cell_angle_beta                 81.80(3)
_cell_angle_gamma                76.32(3)
_cell_formula_units_Z            4
_cell_length_a                   7.636(13)
_cell_length_b                   10.426(19)
_cell_length_c                   10.520(18)
_cell_measurement_reflns_used    859
_cell_measurement_temperature    298
_cell_measurement_theta_max      21.9785
_cell_measurement_theta_min      2.774
_cell_volume                     805(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART Breeze'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3821
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.956
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       rod
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.5913
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.1523
_refine_ls_R_factor_gt           0.1016
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3201
_refine_ls_wR_factor_ref         0.3546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1500
_reflns_number_total             2769
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra02499e3.cif
_cod_data_source_block           twinned
_cod_database_code               7230891
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              5991