A catenane host system containing integrated triazole C-H hydrogen bond donors for anion recognition
and; Nicholas G. White; Paul D. Beer; Chem.Commun. 48 (2012) 8499–; doi:10.1039/c2cc34210c

data_7108185
_publ_section_title
;
 A catenane host system containing integrated triazole C-H hydrogen bond
 donors for anion recognition
;
_journal_name_full               Chem.Commun.
_journal_page_first              8499
_journal_paper_doi               10.1039/c2cc34210c
_journal_volume                  48
_journal_year                    2012
_chemical_compound_source        synthesized
_chemical_formula_moiety
'C34 H38 N7 O6, C32 H37 N2 O9, 1.5(C4 H10 O), Cl'
_chemical_formula_sum            'C72 H90 Cl N9 O16.5'
_chemical_formula_weight         1381.01
_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                97.255(3)
_cell_angle_beta                 105.022(3)
_cell_angle_gamma                99.338(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4693(3)
_cell_length_b                   16.2473(5)
_cell_length_c                   20.3444(8)
_cell_measurement_reflns_used    12735
_cell_measurement_temperature    150
_cell_measurement_theta_max      77
_cell_measurement_theta_min      4
_cell_volume                     3556.2(2)
_computing_cell_refinement       'CrysAlisPro, (Oxford Diffraction, 2011)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_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      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37560
_diffrn_reflns_theta_full        73.904
_diffrn_reflns_theta_max         76.984
_diffrn_reflns_theta_min         3.916
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Oxford Diffraction, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1468.001
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.32
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9666
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1090
_refine_ls_number_reflns         11201
_refine_ls_number_restraints     722
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.0010969
_refine_ls_shift/su_mean         0.0000446
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.13P)^2^ + 3.49P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2234
_refine_ls_wR_factor_gt          0.2071
_refine_ls_wR_factor_ref         0.2233
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              20
_reflns_limit_k_min              -20
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                8953
_reflns_number_total             14781
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.83
_oxford_diffrn_Wilson_scale      0.18
_oxford_refine_ls_r_factor_ref   0.0888
_oxford_refine_ls_scale          2.62(4)
_oxford_reflns_number_all        11202
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c2cc34210c.txt
_cod_data_source_block           5Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C72 H90 Cl1 N9 O16.50'
_cod_database_code               7108185