Constructing Multicomponent Materials Containing Cavitands, and Phosphonium and Imidazolium Cations
Ling, Irene; Alias, Yatimah; Sobolev, Alexandre N.; Raston, Colin L.; Crystal Growth & Design 9 (2009) 4497–; doi:10.1021/cg900710c

data_4509715
_publ_section_title
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 Constructing Multicomponent Materials Containing Cavitands, and
 Phosphonium and Imidazolium Cations
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4497
_journal_paper_doi               10.1021/cg900710c
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety
'2(C28 H20 O16 S4), 3(C24 H20 P), C22 H32 N4, Gd, 30(H2 O)'
_chemical_formula_sum            'C150 H162 Gd N4 O62 P3 S8'
_chemical_formula_weight         3519.48
_chemical_name_systematic
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 ? 
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
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_computing_data_collection
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_number            120439
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_exptl_absorpt_coefficient_mu    0.617
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.402
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_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.46
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_gt           0.1236
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1800P)^2^+60.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3270
_refine_ls_wR_factor_ref         0.3517
_reflns_number_gt                36151
_reflns_number_total             53426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900710csup4.cif
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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_original_cell_volume        8335.28(13)
_cod_database_code               4509715