The mechanism of bending in a plastically flexible crystal.
Bhandary, Subhrajyoti; Thompson, Amy J.; McMurtrie, John C.; Clegg, Jack K.; Ghosh, Peuli; Mangalampalli, S. R. N. Kiran; Takamizawa, Satoshi; Chopra, Deepak; Chemical communications (Cambridge, England) 56 (2020) 12841–12844; doi:10.1039/d0cc05904h

data_7127259
_publ_section_title
;
 The mechanism of bending in a plastically flexible crystal.
;
_journal_issue                   84
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12841
_journal_page_last               12844
_journal_paper_doi               10.1039/d0cc05904h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C16 H9 N O F4'
_chemical_formula_sum            'C16 H9 F4 N O'
_chemical_formula_weight         307.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-28 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.46(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.226(5)
_cell_length_b                   5.0070(10)
_cell_length_c                   10.264(2)
_cell_measurement_reflns_used    1192
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.118
_cell_measurement_theta_min      4.144
_cell_volume                     1345.3(5)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'known structure'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.253
_diffrn_measured_fraction_theta_max 0.243
_diffrn_measurement_device_type  'Dectris Eiger X 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.710753083229
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.253
_diffrn_reflns_Laue_measured_fraction_max 0.243
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1192
_diffrn_reflns_point_group_measured_fraction_full 0.253
_diffrn_reflns_point_group_measured_fraction_max 0.243
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.118
_diffrn_reflns_theta_min         4.144
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.133
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.391
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_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.1063
_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^)+(0.1416P)^2^+1.9289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2828
_refine_ls_wR_factor_ref         0.2908
_reflns_Friedel_coverage         0.000
_reflns_number_gt                740
_reflns_number_total             878
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05904h4.cif
_cod_data_source_block           27
_cod_depositor_comments
'Adding full bibliography for 7127251--7127264.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7127259
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.349
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              91618
_exptl_absorp_correction_type    none