Fluorinated azobenzenes with highly strained geometries for halogen bond-driven self-assembly in the solid state
Bushuyev, Oleksandr S.; Tan, Davin; Barrett, Christopher J.; Friščić, Tomislav; CrystEngComm 17 (2015) 73–; doi:10.1039/C4CE01216J

data_7218180
_publ_section_title
;
 Fluorinated azobenzenes with highly strained geometries for halogen
 bond-driven self-assembly in the solid state
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              73
_journal_paper_doi               10.1039/C4CE01216J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C24 H24 Br2 F5 N5 O3'
_chemical_formula_weight         685.30
_chemical_name_common            3
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.052(3)
_cell_length_b                   10.029(3)
_cell_length_c                   18.994(5)
_cell_measurement_reflns_used    1045
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      15.85
_cell_measurement_theta_min      2.18
_cell_volume                     2627.0(12)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1865
_diffrn_reflns_av_unetI/netI     0.1510
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25093
_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         25.000
_diffrn_reflns_theta_min         1.477
_exptl_absorpt_coefficient_mu    3.159
_exptl_absorpt_correction_T_max  0.8234
_exptl_absorpt_correction_T_min  0.5486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.1993
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0784P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1910
_reflns_number_total             4628
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01216j2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7218180--7218182.cif.'
_cod_original_cell_volume        2627.0(11)
_cod_database_code               7218180
_shelxl_version_number           2014-3
_shelx_res_checksum              70123