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_7209505
_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 I N2, I'
_chemical_formula_sum            'C17 H32 I2 N2'
_chemical_formula_weight         518.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-12-16
_audit_creation_method           CRYSTALS_ver_14.07
_cell_angle_alpha                90
_cell_angle_beta                 99.7969(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0437(3)
_cell_length_b                   16.4599(3)
_cell_length_c                   9.3843(2)
_cell_measurement_reflns_used    4613
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2137.62(8)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.028
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21791
_diffrn_reflns_theta_full        26.927
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         5.169
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.941
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.97
_refine_diff_density_min         -1.72
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0483
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4845
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.0008770
_refine_ls_shift/su_mean         0.0000174
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
11.3 14.5 4.68
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0821
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0821
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              0
_reflns_limit_k_min              -21
_reflns_limit_l_max              12
_reflns_limit_l_min              -12
_reflns_number_gt                3992
_reflns_number_total             4845
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.06
_oxford_diffrn_Wilson_scale      12.24
_oxford_refine_ls_r_factor_ref   0.0460
_oxford_refine_ls_scale          0.21366(10)
_oxford_reflns_number_all        4845
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 052CJS10
_cod_data_source_file            c2ce26020d.txt
_cod_data_source_block           3-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 2.4.2 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 1 21/c 1 '
_cod_database_code               7209505