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_7205061
_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_formula_moiety
'2(C28 H19 O16 S4), 4(C44 H38 P2), C22 H32 N4, 32(H2 O)'
_chemical_formula_sum            'C254 H286 N4 O64 P8 S8'
_chemical_formula_weight         4923.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_cell_angle_alpha                90.0
_cell_angle_beta                 100.165(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   14.7948(5)
_cell_length_b                   43.785(2)
_cell_length_c                   18.951(1)
_cell_measurement_reflns_used    10394
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.1
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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_data_collection
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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_data_reduction
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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)
;
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1805
_diffrn_reflns_av_sigmaI/netI    0.1197
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            176046
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.83
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.886
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6519
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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.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5196
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.298
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         21506
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1884
_refine_ls_R_factor_gt           0.1152
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2746
_refine_ls_wR_factor_ref         0.3115
_reflns_number_gt                10310
_reflns_number_total             21506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C002787A.TXT
_cod_data_source_block           080203a
_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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7205061