4,4'-Bipyridine 1,2-diiodo-3,4,5,6-tetrafluorobenzene
Rosalba Liantonio; Pierangelo Metrangolo; Tullio Pilati; Giuseppe Resnati; Acta Crystallographica Section E 58 (2002) o575–o577; doi:10.1107/S1600536802007201

data_2201150
_publ_section_title
;
 4,4'-Bipyridine 1,2-diiodo-3,4,5,6-tetrafluorobenzene
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o575
_journal_page_last               o577
_journal_paper_doi               10.1107/S1600536802007201
_journal_volume                  58
_journal_year                    2002
_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_name_systematic
;
4,4'-bipyridine 1,2-diiodotetrafluorobenzene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.831(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   14.2535(10)
_cell_length_b                   33.714(3)
_cell_length_c                   14.3511(12)
_cell_measurement_reflns_used    2996
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      3.13
_cell_volume                     6773.5(10)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPIII (Burnett and Johnson, 1996)'
_computing_publication_material
;
SHELXL97 and PARST (Nardelli, 1983)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.491
_diffrn_measured_fraction_theta_max 0.491
_diffrn_measurement_device_type  'Bruker SMART-APEX CCD area-detector'
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15718
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    3.754
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated prism with rounded edges'
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.600
_refine_ls_extinction_coef       0.000218(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7796
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                5552
_reflns_number_total             7796
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6158.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'NO' changed to 'no' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (72 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'NO' changed to 'no'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (72
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (119
times).

'_geom_torsion_publ_flag' value 'NO' changed to 'no'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (103
times).

'_geom_hbond_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2201150
_cod_database_fobs_code          2201150