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_4501161
_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
;
C81 H97 I N3 O2, C32 H33 D2 N3 O10, 1.33(C D Cl3), 0.62(C D4 O), 0.68(O D2), Br
;
_chemical_formula_sum            'C114.94 H130 Br Cl3.98 D7.14 I N6 O13.29'
_chemical_formula_weight         2170.32
_chemical_name_systematic
;
?
;
_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             11-06-23
_audit_creation_method           CRYSTALS_ver_14.06
_cell_angle_alpha                95.308(3)
_cell_angle_beta                 99.302(3)
_cell_angle_gamma                107.478(4)
_cell_formula_units_Z            2
_cell_length_a                   15.3999(8)
_cell_length_b                   16.4410(9)
_cell_length_c                   23.9879(15)
_cell_measurement_reflns_used    12939
_cell_measurement_temperature    150
_cell_measurement_theta_max      23
_cell_measurement_theta_min      5
_cell_volume                     5652.4(6)
_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    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.947
_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  0.107
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            37139
_diffrn_reflns_theta_full        20.038
_diffrn_reflns_theta_max         23.300
_diffrn_reflns_theta_min         5.094
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             2261.297
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.80
_refine_diff_density_min         -1.22
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9557
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1326
_refine_ls_number_reflns         11395
_refine_ls_number_restraints     701
_refine_ls_R_factor_all          0.1551
_refine_ls_R_factor_gt           0.1143
_refine_ls_shift/su_max          0.0001136
_refine_ls_shift/su_mean         0.0000077
_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: 
 57.6 90.6 50.6 18.7 3.89 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2955
_refine_ls_wR_factor_gt          0.2602
_refine_ls_wR_factor_ref         0.2954
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                7760
_reflns_number_total             15453
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   4.73
_oxford_diffrn_Wilson_scale      45.27
_oxford_refine_ls_r_factor_ref   0.1551
_oxford_refine_ls_scale          0.1765(2)
_oxford_reflns_number_all        11396
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 064NLK10
_cod_data_source_file            cg200811a_si_001.cif
_cod_data_source_block           BrITmRotax
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C114.94 H130 D7.14 Br Cl3.98 I N6 O13.29'
_cod_database_code               4501161