Supramolecular architectures of symmetrical dicationic ionic liquid based systems
Tadesse, Haregewine; Blake, Alexander J.; Champness, Neil R.; Warren, John E.; Rizkallah, Pierre J.; Licence, Peter; CrystEngComm 14 (2012) 4886–; doi:10.1039/c2ce25106j

data_7208187
_publ_section_title
;
 Supramolecular architectures of symmetrical dicationic ionic liquid based
 systems
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4886
_journal_paper_doi               10.1039/c2ce25106j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C20 H36 N4 2+, 2(Br-), 1.2(C7 H8)'
_chemical_formula_sum            'C28.4 H45.6 Br2 N4'
_chemical_formula_weight         602.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer eding of SHELXL97 CIF output'
_cell_angle_alpha                79.880(2)
_cell_angle_beta                 86.970(2)
_cell_angle_gamma                63.148(2)
_cell_formula_units_Z            2
_cell_length_a                   8.402(2)
_cell_length_b                   8.826(2)
_cell_length_c                   23.752(5)
_cell_measurement_reflns_used    4410
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     1546.3(6)
_computing_cell_refinement       'Bruker SAINT version 7.23A (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 version 2.0-1 (Bruker, 2006)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'MERCURY (Bruno et al., 2006)'
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS Station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6703
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.065
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17642
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.643
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS version 2004/1; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       plate
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.016
_platon_squeeze_details
;
?
;
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.66
_refine_diff_density_rms         0.07
_refine_ls_extinction_coef       0.0252(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.86
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         9183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.86
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.100
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                5377
_reflns_number_total             9183
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2ce25106j.txt
_cod_data_source_block           4.1.2(C7H8)
_cod_database_code               7208187