Solvent-Modulated Formation of “Pac-man” and Capsular Host‒Guest Bilayers from a Dicationic Ionic Liquid andC-Butylpyrogallol[4]arene
Fowler, Drew A.; Pfeiffer, Constance R.; Teat, Simon J.; Baker, Gary A.; Atwood, Jerry L.; Crystal Growth & Design 14 (2014) 4199–; doi:10.1021/cg500793z

data_4511633
_publ_section_title
;
 Solvent-Modulated Formation of &#x201C;Pac-man&#x201D; and Capsular
 Host--Guest Bilayers from a Dicationic Ionic Liquid
 andC-Butylpyrogallol[4]arene
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4199
_journal_paper_doi               10.1021/cg500793z
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C99 H144 Br2 N4 O31'
_chemical_formula_weight         2045.99
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_alpha                90
_cell_angle_beta                 108.483(2)
_cell_angle_gamma                90
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_cell_length_b                   12.9169(4)
_cell_length_c                   17.9977(6)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      2.34
_cell_volume                     9813.6(6)
_computing_cell_refinement       'Bruker SAINT v8.27b'
_computing_data_collection       'Bruker APEX 2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
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_computing_structure_solution    'Bruker SHELXT 2012 (beta)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w/\q scans'
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       46
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37237
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.135
_diffrn_reflns_theta_max         24.135
_diffrn_reflns_theta_min         1.798
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1 Bruker AXS Madison WI USA'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_refine_diff_density_max         0.946
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0884
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1499P)^2^+52.0009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2436
_refine_ls_wR_factor_ref         0.2636
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4768
_reflns_number_total             6021
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500793z_si_001.cif
_cod_data_source_block           19dfmj12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 4511632--4511634.cif.
;
_cod_database_code               4511633
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.994
_shelxl_version_number           2014-3
_shelx_res_checksum              63218
_shelx_hkl_checksum              48476