Crystallographic Implications for the Design of Halogen Bonding Anion Receptors
Kilah, Nathan L.; Wise, Matthew D.; Beer, Paul D.; Crystal Growth & Design 11 (2011) 4565–; doi:10.1021/cg200811a

data_4501160
_publ_section_title
;
 Crystallographic Implications for the Design of Halogen Bonding Anion
 Receptors
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4565
_journal_paper_doi               10.1021/cg200811a
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         '2(C21 H33 I N3), I3, I'
_chemical_formula_sum            'C42 H66 I6 N6'
_chemical_formula_weight         1416.41
_chemical_name_systematic
;
Bis(4-(4-(tert-butyl)phenyl)-5-iodo-3-methyl-1-
n-octyl-1H-1,2,3-triazol-3-ium) iodide triiodide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-05-22
_audit_creation_method           CRYSTALS_ver_14.06
_cell_angle_alpha                90.7462(6)
_cell_angle_beta                 108.1342(7)
_cell_angle_gamma                114.2794(8)
_cell_formula_units_Z            2
_cell_length_a                   12.8238(2)
_cell_length_b                   14.1646(2)
_cell_length_c                   17.0277(3)
_cell_measurement_reflns_used    10073
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     2643.64(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    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       CCD
_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  0.032
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19976
_diffrn_reflns_theta_full        26.679
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         5.091
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.557
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.08
_refine_diff_density_min         -2.61
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9881
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         11951
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.0008901
_refine_ls_shift/su_mean         0.0000263
_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: 
 11.2 13.0 3.87 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0902
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0902
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                8728
_reflns_number_total             11967
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.17
_oxford_diffrn_Wilson_scale      36.88
_oxford_refine_ls_r_factor_ref   0.0723
_oxford_refine_ls_scale          0.17947(5)
_oxford_reflns_number_all        11951
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 026NLK10
_cod_data_source_file            cg200811a_si_001.cif
_cod_data_source_block           IITm2I3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4501160