Hand-twistable plastically deformable crystals of a rigid small organic molecule.
Alimi, Lukman O.; Lama, Prem; Smith, Vincent J.; Barbour, Leonard J.; Chemical communications (Cambridge, England) 54 (2018) 2994–2997; doi:10.1039/c8cc00775f

data_7121335
_publ_section_title
;
 Hand-twistable plastically deformable crystals of a rigid small organic
 molecule.
;
_journal_issue                   24
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2994
_journal_page_last               2997
_journal_paper_doi               10.1039/c8cc00775f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C7 H4 Br N'
_chemical_formula_weight         182.02
_chemical_name_common            4-bromobenzonitirle
_chemical_name_systematic        4-bromobenzonitirle
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-11-26 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.311(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.509(5)
_cell_length_b                   8.535(4)
_cell_length_c                   4.127(2)
_cell_measurement_reflns_used    3581
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      3.21
_cell_volume                     334.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0313
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            4129
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.332
_diffrn_reflns_theta_min         3.207
_exptl_absorpt_coefficient_mu    6.033
_exptl_absorpt_correction_T_max  0.573
_exptl_absorpt_correction_T_min  0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             176
_exptl_crystal_size_max          0.910
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         655
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+1.2112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.985
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                652
_reflns_number_total             655
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc00775f5.cif
_cod_data_source_block           4-BBN-B
_cod_depositor_comments
'Adding full bibliography for 7121334--7121335.cif.'
_cod_database_code               7121335
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.073
_shelx_estimated_absorpt_t_max   0.573
_shelx_res_checksum              3044