Multi-component bi-layers featuring [1-octyl-2,3-dimethylimidazolium ∩p-sulfonatocalix[4]arene] supermolecules
Ling, Irene; Alias, Yatimah; Sobolev, Alexandre N.; Raston, Colin L.; New Journal of Chemistry 34 (2010) 414–; doi:10.1039/b9nj00612e

data_7053389
_publ_section_title
;
 Multi-component bi-layers featuring [1-octyl-2,3-dimethylimidazolium
 &#x2229;p-sulfonatocalix[4]arene] supermolecules
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              414
_journal_paper_doi               10.1039/b9nj00612e
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety
;
C28 H20 O16 S4, C28 H19 O16 S4, 2(C25 H22 O P),
Gd O8 H16, Gd O9 H18, C13 H25 N, 14(H2 O)
;
_chemical_formula_sum            'C119 H170 Gd2 N2 O65 P2 S8'
_chemical_formula_weight         3301.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 110.886(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   14.2968(2)
_cell_length_b                   36.8876(3)
_cell_length_c                   14.6319(2)
_cell_measurement_reflns_used    43409
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.3
_cell_measurement_theta_min      3.24
_cell_volume                     7209.45(16)
_computing_cell_refinement
;
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_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
;
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)'
_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 10.4738
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby 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  0.0812
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            182632
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.38
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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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.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.340
_refine_diff_density_min         -3.057
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         24970
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0909
_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^)+(0.1250P)^2^+29.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2241
_refine_ls_wR_factor_ref         0.2425
_reflns_number_gt                16522
_reflns_number_total             24970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00612e.txt
_cod_data_source_block           240708g
_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_cell_volume        7209.45(15)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7053389