Supramolecular architecture containing end-capping bis-imidazolium cations
Ling, Irene; Alias, Yatimah; Sobolev, Alexandre N.; Byrne, Lindsay T.; Raston, Colin L.; CrystEngComm 13 (2011) 787–; doi:10.1039/c002787a

data_7205062
_publ_section_title
;
 Supramolecular architecture containing end-capping bis-imidazolium
 cations
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              787
_journal_paper_doi               10.1039/c002787a
_journal_volume                  13
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C56 H66 Gd2 O45 S8, C22 H32 N4, 0.5(H4 O2), 5(H2 O)'
_chemical_formula_sum            'C78 H108 Gd2 N4 O50 S8'
_chemical_formula_weight         2472.66
_chemical_name_systematic
;
?
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_space_group_IT_number           76
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_cell_angle_beta                 90.0
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
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_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
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_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
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_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0393
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_diffrn_reflns_theta_full        67.19
_diffrn_reflns_theta_max         67.19
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    11.642
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.753
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_exptl_crystal_description       'tetragonal dipyramid'
_exptl_crystal_F_000             5040
_exptl_crystal_size_max          0.17
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_refine_diff_density_max         4.017
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_refine_ls_number_reflns         16659
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1740P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.1841
_reflns_number_gt                16339
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               7205062