4,4'-Bipyridine–2,4,5,6-tetrafluoro-1,3-diiodobenzene (1/1)
Pierangelo Metrangolo; Franck Meyer; Tullio Pilati; Giuseppe Resnati; Giancarlo Terraneo; Acta Crystallographica Section E 63 (2007) o4243–o4243; doi:10.1107/S1600536807047630

data_2215902
_publ_section_title
;
 4,4'-Bipyridine--2,4,5,6-tetrafluoro-1,3-diiodobenzene (1/1)
;
_journal_coeditor_code           FJ2045
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4243
_journal_page_last               o4243
_journal_paper_doi               10.1107/S1600536807047630
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H8 N2, C6 F4 I2'
_chemical_formula_moiety         'C10 H8 N2, C6 F4 I2'
_chemical_formula_sum            'C16 H8 F4 I2 N2'
_chemical_formula_weight         558.04
_chemical_melting_point          368
_chemical_name_systematic
;
4,4'-Bipyridine--2,4,5,6-tetrafluoro-1,3-diiodobenzene (1/1)
;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.069(3)
_cell_length_b                   8.2939(12)
_cell_length_c                   5.6759(8)
_cell_measurement_reflns_used    934
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      23.161
_cell_measurement_theta_min      2.456
_cell_volume                     850.6(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and Mercury (Bruno <i>et al.</i>,  2002)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7436
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    3.737
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.785122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.299
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2020
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.0579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                1710
_reflns_number_total             2020
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2045.cif
_cod_data_source_block           I
_cod_database_code               2215902
_cod_database_fobs_code          2215902