Halide selective anion recognition by an amide-triazolium axle containing [2]rotaxane.
White, Nicholas G.; Colaço, Ana R; Marques, Igor; Félix, Vítor; Beer, Paul D.; Organic & biomolecular chemistry 12 (2014) 4924–4931; doi:10.1039/c4ob00801d

data_7153854
_publ_section_title
;
 Halide selective anion recognition by an amide-triazolium axle containing
 [2]rotaxane.
;
_journal_issue                   27
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4924
_journal_page_last               4931
_journal_paper_doi               10.1039/c4ob00801d
_journal_volume                  12
_journal_year                    2014
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C84 H95 N4 O, C32 H35 N3 O10, Br1'
_chemical_formula_sum            'C116 H130 Br N7 O11'
_chemical_formula_weight         1878.25
_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   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                92.117(5)
_cell_angle_beta                 95.202(6)
_cell_angle_gamma                109.608(7)
_cell_formula_units_Z            2
_cell_length_a                   11.6001(9)
_cell_length_b                   11.9543(8)
_cell_length_c                   38.070(2)
_cell_measurement_reflns_used    10128
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      1.76
_cell_volume                     4939.8(6)
_computing_cell_refinement       'CrysAlis Pro, (Oxford Diffraction, 2011)'
_computing_data_collection       'Crystal Clear (Rigaku, 1997--2002)'
_computing_data_reduction        'CrysAlis Pro, (Oxford Diffraction, 2011)'
_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      100
_diffrn_measured_fraction_theta_full 0.818
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.1217
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            42349
_diffrn_reflns_theta_full        25.257
_diffrn_reflns_theta_max         26.038
_diffrn_reflns_theta_min         1.757
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis Pro, Oxford Diffraction,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1995.999
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.52
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1397
_refine_ls_number_reflns         10354
_refine_ls_number_restraints     1490
_refine_ls_R_factor_all          0.1692
_refine_ls_R_factor_gt           0.1407
_refine_ls_shift/su_max          0.0004631
_refine_ls_shift/su_mean         0.0000506
_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: 
 0.324E+04 0.418E+04 0.238E+04 931. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3363
_refine_ls_wR_factor_gt          0.3239
_refine_ls_wR_factor_ref         0.3363
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              47
_reflns_limit_l_min              0
_reflns_number_gt                7380
_reflns_number_total             17167
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.35
_oxford_diffrn_Wilson_scale      0.09
_oxford_refine_ls_r_factor_ref   0.1692
_oxford_refine_ls_scale          4.35(16)
_oxford_reflns_number_all        10354
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c4ob00801d2.cif
_cod_data_source_block           amidetrz+rotaxBr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7153854.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C116 H130 Br1 N7 O11'
_cod_database_code               7153854