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_7218181
_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            'C32 H41 Br2 F4 N7 O5'
_chemical_formula_weight         839.54
_chemical_name_common            '4:morpholine 1/1 solvate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4138(15)
_cell_length_b                   17.3697(14)
_cell_length_c                   10.4512(8)
_cell_measurement_reflns_used    457
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.33
_cell_measurement_theta_min      2.242
_cell_volume                     3524.3(5)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_unetI/netI     0.0902
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            39250
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.139
_diffrn_reflns_theta_min         1.573
_exptl_absorpt_coefficient_mu    2.372
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Flack x determined using 2184 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8163
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.8773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.1009
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.926
_reflns_number_gt                5730
_reflns_number_total             8163
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01216j2.cif
_cod_data_source_block           4-morpholine
_cod_depositor_comments
'Adding full bibliography for 7218180--7218182.cif.'
_cod_database_code               7218181
_shelxl_version_number           2014-3
_shelx_res_checksum              2529