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_7202208
_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         'C10 H8 N4, C6 F12 I2'
_chemical_formula_sum            'C16 H8 F12 I2 N4'
_chemical_formula_weight         738.06
_chemical_name_common
;trans-4,4'-azobipyridine. 1,1,2,2,3,3,4,4,5,5,6,6-
dodecafluoro-1,8-diiodooctane
;
_chemical_name_systematic
;
trans-4,4'-azobipyridine.
1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.526(8)
_cell_angle_beta                 95.701(7)
_cell_angle_gamma                91.302(8)
_cell_formula_units_Z            1
_cell_length_a                   5.2392(5)
_cell_length_b                   8.8344(9)
_cell_length_c                   11.5520(13)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.88
_cell_measurement_theta_min      2.31
_cell_volume                     530.13(10)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12026
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    3.083
_exptl_absorpt_correction_T_max  0.548812
_exptl_absorpt_correction_T_min  0.406236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,(Bruker, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.759
_refine_diff_density_min         -2.784
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+0.3679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                2970
_reflns_number_total             3089
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b806911e.txt
_cod_data_source_block           re110_3a
_cod_database_code               7202208