[2+2] Halogen-bonded boxes employing azobenzenes
Nieland, Esther; Topornicki, Thomas; Kunde, Tom; Schmidt, Bernd M.; Chemical Communications  (2019) –; doi:10.1039/C9CC03061A

data_7123398
_publ_section_title
;
 [2+2] Halogen-bonded boxes employing azobenzenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03061A
_journal_year                    2019
_chemical_formula_moiety         'C28 H22 N2 O2, C12 F8 I2 N2'
_chemical_formula_sum            'C40 H22 F8 I2 N4 O2'
_chemical_formula_weight         996.42
_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
;
2019-04-12 deposited with the CCDC.    2019-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                98.677(2)
_cell_angle_beta                 99.439(2)
_cell_angle_gamma                97.357(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2333(5)
_cell_length_b                   13.0502(6)
_cell_length_c                   14.1289(6)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.216
_cell_measurement_theta_min      4.586
_cell_volume                     1817.29(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33960
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.171
_diffrn_reflns_theta_min         2.290
_diffrn_source                   'Incoatec Microfocus Source'
_exptl_absorpt_coefficient_mu    1.815
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_description       rod
_exptl_crystal_F_000             968
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.129
_refine_diff_density_max         1.087
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         8053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0064P)^2^+5.3128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7097
_reflns_number_total             8053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03061a2.cif
_cod_data_source_block           mo_h18_030_0m_a
_cod_database_code               7123398
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.800
_shelx_res_checksum              3182