Investigating the effect of macrocycle size in anion templated imidazolium-based interpenetrated and interlocked assemblies.
Spence, Graeme T.; White, Nicholas G.; Beer, Paul D.; Organic & biomolecular chemistry 10 (2012) 7282–7291; doi:10.1039/c2ob26237a

data_7152604
_publ_section_title
;
 Investigating the effect of macrocycle size in anion templated
 imidazolium-based interpenetrated and interlocked assemblies.
;
_journal_issue                   36
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7282
_journal_page_last               7291
_journal_paper_doi               10.1039/c2ob26237a
_journal_volume                  10
_journal_year                    2012
_chemical_absolute_configuration unk
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C34 H42 N2 O7, C16 H31 N2, Cl, 1.5(C H Cl3)'
_chemical_formula_sum            'C51.5 H74.5 Cl5.5 N4 O7'
_chemical_formula_weight         1056.67
_space_group_IT_number           1
_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                79.817(4)
_cell_angle_beta                 77.978(4)
_cell_angle_gamma                89.217(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0382(4)
_cell_length_b                   16.6844(6)
_cell_length_c                   19.2103(12)
_cell_measurement_reflns_used    8132
_cell_measurement_temperature    150
_cell_measurement_theta_max      77
_cell_measurement_theta_min      4
_cell_volume                     2787.9(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 0.996
_diffrn_measured_fraction_theta_max 0.981
_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  0.0504
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28075
_diffrn_reflns_theta_full        73.853
_diffrn_reflns_theta_max         76.930
_diffrn_reflns_theta_min         3.906
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.000
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Oxford Diffraction, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1122
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.37
_refine_diff_density_min         -1.10
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.4241
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1227
_refine_ls_number_reflns         9535
_refine_ls_number_restraints     1191
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.1155
_refine_ls_shift/su_max          0.0007179
_refine_ls_shift/su_mean         0.0000404
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.20P)^2^ + 0.00P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3195
_refine_ls_wR_factor_gt          0.3081
_refine_ls_wR_factor_ref         0.3195
_reflns_limit_h_max              11
_reflns_limit_h_min              -8
_reflns_limit_k_max              20
_reflns_limit_k_min              -21
_reflns_limit_l_max              22
_reflns_limit_l_min              -23
_reflns_number_gt                8628
_reflns_number_total             13586
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   4.83
_oxford_diffrn_Wilson_scale      0.02
_oxford_refine_ls_r_factor_ref   0.1210
_oxford_refine_ls_scale          5.9(8)
_oxford_reflns_number_all        9535
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c2ob26237a.txt
_cod_data_source_block           pseudorotaxane
_cod_depositor_comments
;
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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_formula_sum        'C51.50 H74.50 Cl5.50 N4 O7'
_cod_database_code               7152604