Micelle to extended multi-component bilayer systems involving decyl and dodecyl imidazolium and pyridinium cations
Ling, Irene; Sobolev, Alexandre N.; Alias, Yatimah; Raston, Colin L.; CrystEngComm 15 (2013) 2888–; doi:10.1039/c3ce26991d

data_7209689
_publ_section_title
;
 Micelle to extended multi-component bilayer systems involving decyl and
 dodecyl imidazolium and pyridinium cations
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2888
_journal_paper_doi               10.1039/c3ce26991d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety
'C28 H19 O16 S4, C24 H20 P, C14 H27 N2, O8 H12 Gd, 12(H2 O)'
_chemical_formula_sum            'C66 H106 Gd N2 O36 P S4'
_chemical_formula_weight         1819.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
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_cell_angle_alpha                106.609(2)
_cell_angle_beta                 95.188(2)
_cell_angle_gamma                101.065(2)
_cell_formula_units_Z            2
_cell_length_a                   14.1613(4)
_cell_length_b                   14.2691(3)
_cell_length_c                   21.0932(6)
_cell_measurement_reflns_used    17525
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.27
_cell_measurement_theta_min      2.83
_cell_volume                     3960.40(19)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur-S, Sapphire3 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            64495
_diffrn_reflns_theta_full        30.00
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_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1894
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.22
_refine_diff_density_max         7.797
_refine_diff_density_min         -8.583
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
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_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1980
_refine_ls_R_factor_gt           0.1553
_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^)+(0.0800P)^2^+80.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3256
_refine_ls_wR_factor_ref         0.3542
_reflns_number_gt                21304
_reflns_number_total             31145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26991d.txt
_cod_data_source_block           cmpnd02
_cod_original_cell_volume        3960.40(18)
_cod_database_code               7209689