Site-selective supramolecular synthesis of halogen-bonded cocrystals incorporating the photoactive azo group
Fox, David; Metrangolo, Pierangelo; Pasini, Dario; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo; CrystEngComm 10 (2008) 1132–; doi:10.1039/b806911e

data_7202209
_publ_section_title
;
 Site-selective supramolecular synthesis of halogen-bonded cocrystals
 incorporating the photoactive azo group
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1132
_journal_paper_doi               10.1039/b806911e
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C8 F16 I2, C10 H8 N4'
_chemical_formula_sum            'C18 H8 F16 I2 N4'
_chemical_formula_weight         838.08
_chemical_name_common
;
trans-4,4'-azobipyridine 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-
hexadecafluoro-1,8-diiodooctane
;
_chemical_name_systematic
;
trans-4,4'-azobipyridine
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.316(7)
_cell_angle_beta                 86.245(7)
_cell_angle_gamma                88.241(8)
_cell_formula_units_Z            1
_cell_length_a                   5.2482(7)
_cell_length_b                   8.6925(14)
_cell_length_c                   13.289(2)
_cell_measurement_reflns_used    6523
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      2.36
_cell_volume                     601.79(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
ORTEP-III (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
and Mercury 1.4.2, CCDC
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
M.C. Burla, M. Camalli, B. Carrozzini, G.L. Cascarano, C. Giacovazzo,
G. Polidori, R. Spagna (2003).
SIR2002: the program. J. Appl. Cryst. 36,1103
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12848
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    2.754
_exptl_absorpt_correction_T_max  0.818731
_exptl_absorpt_correction_T_min  0.67612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,(Bruker, 1997)'
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    2.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.203
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.2274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                3219
_reflns_number_total             3491
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b806911e.txt
_cod_data_source_block           re101_3b
_cod_database_code               7202209