Iodo-imidazolium salts: halogen bonding in crystals and anion-templated pseudorotaxanes
Caballero, Antonio; Bennett, Sam; Serpell, Christopher J.; Beer, Paul D.; CrystEngComm 15 (2013) 3076–; doi:10.1039/c2ce26020d

data_7209508
_publ_section_title
;
 Iodo-imidazolium salts: halogen bonding in crystals and anion-templated
 pseudorotaxanes
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3076
_journal_paper_doi               10.1039/c2ce26020d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C17 H32 Br N2, Br, H2 O'
_chemical_formula_sum            'C17 H34 Br2 N2 O'
_chemical_formula_weight         442.26
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 107.4219(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.4148(2)
_cell_length_b                   8.78740(10)
_cell_length_c                   27.3027(4)
_cell_measurement_reflns_used    9116
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     4215.40(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            46662
_diffrn_reflns_theta_full        25.033
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         5.128
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.850
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.590
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_refine_diff_density_max         2.22
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8668
_refine_ls_number_restraints     211
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.0011125
_refine_ls_shift/su_mean         0.0000271
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.03P)^2^ +18.35P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1048
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1048
_reflns_limit_h_max              22
_reflns_limit_h_min              -23
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              35
_reflns_limit_l_min              0
_reflns_number_gt                6381
_reflns_number_total             9554
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.10
_oxford_diffrn_Wilson_scale      58.58
_oxford_refine_ls_r_factor_ref   0.0786
_oxford_refine_ls_scale          0.13723(5)
_oxford_reflns_number_all        8669
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c2ce26020d.txt
_cod_data_source_block           5-Br
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 2/c '
_cod_database_code               7209508
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
EQUIV PART(0001,OCC) PART(0002,OCC)
WEIGHT -1 PART(0001,OCC)
EQUIV PART(0003,OCC) PART(0004,OCC)
WEIGHT -1 PART(0003,OCC)
RIDE C(10,U'S) C(60,U'S)
RIDE C(117,U'S) C(167,U'S)
RIDE C ( 8,X'S) H ( 81,X'S) H ( 82,X'S) H ( 83,X'S)
RIDE C ( 9,X'S) H ( 93,X'S) H ( 92,X'S) H ( 91,X'S)
RIDE C ( 10,X'S) H ( 101,X'S) H ( 102,X'S)
CONT C ( 60,X'S) H ( 601,X'S) H ( 602,X'S)
RIDE C ( 11,X'S) H ( 111,X'S) H ( 112,X'S)
RIDE C ( 12,X'S) H ( 121,X'S) H ( 122,X'S)
RIDE C ( 13,X'S) H ( 131,X'S) H ( 132,X'S)
RIDE C ( 14,X'S) H ( 141,X'S) H ( 142,X'S)
RIDE C ( 15,X'S) H ( 153,X'S) H ( 152,X'S) H ( 151,X'S)
RIDE C ( 16,X'S) H ( 161,X'S) H ( 162,X'S)
RIDE C ( 17,X'S) H ( 171,X'S) H ( 172,X'S)
RIDE C ( 18,X'S) H ( 181,X'S) H ( 182,X'S)
RIDE C ( 19,X'S) H ( 191,X'S) H ( 192,X'S)
RIDE C ( 20,X'S) H ( 201,X'S) H ( 202,X'S)
RIDE C ( 21,X'S) H ( 211,X'S) H ( 212,X'S) H ( 213,X'S)
RIDE C ( 61,X'S) H ( 611,X'S) H ( 612,X'S)
RIDE C ( 62,X'S) H ( 621,X'S) H ( 622,X'S)
RIDE C ( 63,X'S) H ( 631,X'S) H ( 632,X'S)
RIDE C ( 64,X'S) H ( 641,X'S) H ( 642,X'S)
RIDE C ( 65,X'S) H ( 651,X'S) H ( 652,X'S) H ( 653,X'S)
RIDE C ( 108,X'S) H (1083,X'S) H (1082,X'S) H (1081,X'S)
RIDE C ( 109,X'S) H (1091,X'S) H (1092,X'S) H (1093,X'S)
RIDE C ( 110,X'S) H (1101,X'S) H (1102,X'S)
RIDE C ( 111,X'S) H (1111,X'S) H (1112,X'S)
RIDE C ( 112,X'S) H (1121,X'S) H (1122,X'S)
RIDE C ( 113,X'S) H (1131,X'S) H (1132,X'S)
RIDE C ( 114,X'S) H (1141,X'S) H (1142,X'S)
RIDE C ( 115,X'S) H (1153,X'S) H (1152,X'S) H (1151,X'S)
RIDE C ( 116,X'S) H (1161,X'S) H (1162,X'S)
RIDE C ( 117,X'S) H (1171,X'S) H (1172,X'S)
CONT C ( 167,X'S) H (1671,X'S) H (1672,X'S)
RIDE C ( 118,X'S) H (1181,X'S) H (1182,X'S)
RIDE C ( 119,X'S) H (1191,X'S) H (1192,X'S)
RIDE C ( 120,X'S) H (1201,X'S) H (1202,X'S)
RIDE C ( 121,X'S) H (1213,X'S) H (1212,X'S) H (1211,X'S)
RIDE C ( 168,X'S) H (1681,X'S) H (1682,X'S)
RIDE C ( 169,X'S) H (1691,X'S) H (1692,X'S)
RIDE C ( 170,X'S) H (1701,X'S) H (1702,X'S)
RIDE C ( 171,X'S) H (1711,X'S) H (1712,X'S) H (1713,X'S)
RIDE O ( 201,X'S) H (2012,X'S) H (2011,X'S)
RIDE O ( 202,X'S) H (2022,X'S) H (2021,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
DIST 1.5,0.01 = C(117) TO C(118) C(118) TO C(119) C(119) TO C(120)
CONT C(120) TO C(121)
CONT C(117) TO C(168) C(168) TO C(169) C(169) TO C(170) C(170) TO C(171)
CONT C(64) TO C(65)
DELU 0.01,0.001 PART(0001) AND PART(0002)
SIMU 0.01,0.001 PART(0001) AND PART(0002)
DELU 0.001,0.001 PART(0003) AND PART(0004)
SIMU 0.001,0.001 PART(0003) AND PART(0004)
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
REM DELU START (DO NOT REMOVE THIS LINE)
VIBR .0, 0.00200 = C(3) TO N(4)
VIBR .0, 0.00200 = N(4) TO C(5)
VIBR .0, 0.00200 = N(4) TO C(10)
VIBR .0, 0.00200 = N(4) TO C(60)
REM DELU END (DO NOT REMOVE THIS LINE)
REM THERMSIM START (DO NOT REMOVE THIS LINE)
U(IJ) .0, 0.04000 = C(3) TO N(4)
U(IJ) .0, 0.04000 = N(4) TO C(5)
U(IJ) .0, 0.04000 = N(4) TO C(10)
U(IJ) .0, 0.04000 = N(4) TO C(60)
REM THERMSIM END (DO NOT REMOVE THIS LINE)
END
;