A rotaxane host system containing integrated triazole C-H hydrogen bond donors for anion recognition.
White, Nicholas G.; Beer, Paul D.; Organic & biomolecular chemistry 11 (2013) 1326–1333; doi:10.1039/c2ob27229f

data_7152821
_publ_section_title
;
 A rotaxane host system containing integrated triazole C-H hydrogen bond
 donors for anion recognition.
;
_journal_issue                   8
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1326
_journal_page_last               1333
_journal_paper_doi               10.1039/c2ob27229f
_journal_volume                  11
_journal_year                    2013
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C84 H94 N7, C32 H35 N3 O10, Cl'
_chemical_formula_sum            'C116 H129 Cl N10 O10'
_chemical_formula_weight         1858.81
_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                93.401(4)
_cell_angle_beta                 98.295(4)
_cell_angle_gamma                92.975(4)
_cell_formula_units_Z            2
_cell_length_a                   11.7586(5)
_cell_length_b                   23.4082(13)
_cell_length_c                   23.5471(12)
_cell_measurement_reflns_used    3685
_cell_measurement_temperature    100
_cell_measurement_theta_max      38.32
_cell_measurement_theta_min      1.47
_cell_volume                     6390.2(6)
_computing_cell_refinement       'CrysAlisPro, (Oxford Diffraction, 2011)'
_computing_data_collection       'CrystalClear, (Rigaku, 1997--2002)'
_computing_data_reduction        'CrysAlisPro, (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 0.939
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.19490
_diffrn_reflns_av_R_equivalents  0.089
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26680
_diffrn_reflns_theta_full        25.282
_diffrn_reflns_theta_max         38.306
_diffrn_reflns_theta_min         1.468
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Oxford Diffraction, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.966
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1261
_refine_ls_number_reflns         11194
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.0001628
_refine_ls_shift/su_mean         0.0000126
_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:
0.329E+04 0.545E+04 0.330E+04 0.132E+04 271.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2640
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2640
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              23
_reflns_limit_k_min              -24
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                6808
_reflns_number_total             12622
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.18
_oxford_diffrn_Wilson_scale      0.28
_oxford_refine_ls_r_factor_ref   0.1102
_oxford_refine_ls_scale          2.57(3)
_oxford_reflns_number_all        11194
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c2ob27229f.txt
_cod_data_source_block           9Cl
_cod_depositor_comments
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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 -1 '
_cod_original_formula_sum        'C116 H129 Cl1 N10 O10'
_cod_database_code               7152821