Crystal engineering of brominated tectons: N-methyl-3,5-dibromo-pyridinium iodide gives particularly short C?Br?I halogen bondingElectronic supplementary information (ESI) available: rotatable 3D versions of Fig. 1 and Fig. 3. See http://www.rsc.org/suppdata/nj/b4/b401421a/
Logothetis, Thomas A.; Meyer, Franck; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; New Journal of Chemistry 28 (2004) 760–; doi:10.1039/b401421a

data_7050309
_publ_section_title
;
 Crystal engineering of brominated tectons:
 N-methyl-3,5-dibromo-pyridinium iodide gives particularly short C?Br?I
 halogen bondingElectronic supplementary information (ESI) available:
 rotatable 3D versions of Fig. 1 and Fig. 3. See
 http://www.rsc.org/suppdata/nj/b4/b401421a/
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              760
_journal_paper_doi               10.1039/b401421a
_journal_volume                  28
_journal_year                    2004
_chemical_formula_moiety         '(C6 H6 Br2 N 1+) , I 1-)'
_chemical_formula_sum            'C6 H6 Br2 I N'
_chemical_formula_weight         378.84
_chemical_name_systematic
;
N-Methyl-2,4-dibromo-piridinium iodide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   11.571(2)
_cell_length_b                   11.724(2)
_cell_length_c                   14.461(2)
_cell_measurement_reflns_used    6386
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.437
_cell_measurement_theta_min      2.817
_cell_volume                     1961.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson,1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.873
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'phi and omega 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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47518
_diffrn_reflns_theta_full        31.25
_diffrn_reflns_theta_max         31.25
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    11.346
_exptl_absorpt_correction_T_max  0.184954
_exptl_absorpt_correction_T_min  0.051028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,(Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rounded rhombohedron'
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.506
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.00395(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         3114
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+1.1830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                2496
_reflns_number_total             3114
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b401421a.txt
_cod_data_source_block           re84
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 (39
times).

'_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 (18
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 (12 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7050309