Efficient packing of long flexible bis-imidazolium cations in the ubiquitous bilayers of their p-sulfonatocalixarene salts
Ling, Irene; Sobolev, Alexandre N.; Sabah, Karem; Hashim, Rauzah; CrystEngComm 17 (2015) 5841–; doi:10.1039/C5CE00994D

data_7221131
_publ_section_title
;
 Efficient packing of long flexible bis-imidazolium cations in the
 ubiquitous bilayers of their p-sulfonatocalixarene salts
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5841
_journal_paper_doi               10.1039/C5CE00994D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety
'C28 H19 O16 S4, C28 H35 Gd O24 S4, Gd H16 O8, 2(C36 H44 N4 O2), 2(C24 H20 P), 13(H2 O)'
_chemical_formula_sum            'C140 H180 Gd2 N4 O63 P2 S8'
_chemical_formula_weight         3559.79
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-12-08 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                86.912(2)
_cell_angle_beta                 79.794(2)
_cell_angle_gamma                78.073(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0820(2)
_cell_length_b                   19.2969(4)
_cell_length_c                   30.2780(8)
_cell_measurement_reflns_used    18793
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      67.128
_cell_measurement_theta_min      3.246
_cell_volume                     7921.4(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0279892
_diffrn_orient_matrix_UB_12      -0.0806946
_diffrn_orient_matrix_UB_13      0.0076071
_diffrn_orient_matrix_UB_21      0.0267672
_diffrn_orient_matrix_UB_22      -0.0103486
_diffrn_orient_matrix_UB_23      -0.0511234
_diffrn_orient_matrix_UB_31      0.1066398
_diffrn_orient_matrix_UB_32      0.0063537
_diffrn_orient_matrix_UB_33      0.0014887
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_laue_measured_fraction_full 0.983
_diffrn_reflns_laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            85797
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.354
_diffrn_reflns_theta_min         2.793
_exptl_absorpt_coefficient_mu    7.324
_exptl_absorpt_correction_T_max  0.618
_exptl_absorpt_correction_T_min  0.221
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       needle
_exptl_crystal_F_000             3676
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         4.016
_refine_diff_density_min         -3.202
_refine_diff_density_rms         0.140
_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     1917
_refine_ls_number_reflns         28178
_refine_ls_number_restraints     255
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.1450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1900P)^2^+84.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3709
_refine_ls_wR_factor_ref         0.3824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22675
_reflns_number_total             28178
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce00994d2.cif
_cod_data_source_block           140512b
_cod_depositor_comments
'Adding full bibliography for 7221129--7221132.cif.'
_cod_database_code               7221131
_shelx_estimated_absorpt_t_min   0.127
_shelx_estimated_absorpt_t_max   0.559
_shelxl_version_number           2014-3