Novel bis(methylimidazolium) alkane bolaamphiphiles as templates for the construction of haloclusters supramolecules
Zhang, Wen-Li; Huang, Zhi-Peng; Ma, Cheng-Jie; Zai, Yu-Xia; Yang, Qing; Niu, Yun-Yin; Inorganica Chimica Acta 425 (2015) 52–60; doi:10.1016/j.ica.2014.09.032

data_1518334
_publ_contact_author_name
;
;
_publ_section_title
;
 Novel bis(methylimidazolium) alkane bolaamphiphiles as templates for the
 construction of haloclusters supramolecules
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              52
_journal_page_last               60
_journal_paper_doi               10.1016/j.ica.2014.09.032
_journal_volume                  425
_journal_year                    2015
_chemical_formula_moiety         'C3 Cu2 N3 S3, C8 H14 N2'
_chemical_formula_sum            'C11 H14 Cu2 N5 S3'
_chemical_formula_weight         439.53
_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
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-09-04
_audit_creation_method
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                107.439(7)
_cell_angle_beta                 104.091(7)
_cell_angle_gamma                94.198(6)
_cell_formula_units_Z            2
_cell_length_a                   8.1184(6)
_cell_length_b                   10.2788(7)
_cell_length_c                   11.1619(10)
_cell_measurement_reflns_used    2781
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      66.9645
_cell_measurement_theta_min      4.3199
_cell_volume                     851.06(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -76.00  -51.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000 -180.0000 25

  2 omega  -77.00  -52.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000   90.0000 25

  3 omega  -42.00  -10.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   30.0000   90.0000 32

  4 omega -113.00  -32.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  178.0000  120.0000 81

  5 omega  -32.00   28.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   30.0000  -60.0000 60

  6 omega  -85.00  -15.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000    0.0000 70

  7 omega  -54.00    3.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   45.0000  120.0000 57

  8 omega -115.00  -43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -30.0000  120.0000 72

  9 omega   32.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000 -120.0000 37

 10 omega   29.00   95.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -99.0000  120.0000 66

 11 omega   41.00   97.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  120.0000 56

 12 omega   44.00   96.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -180.0000 52

 13 omega   53.00  107.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -180.0000 54

 14 omega   61.00   94.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   60.0000 33

 15 omega   52.00   94.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000 -150.0000 42

 16 omega   43.00   69.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -120.0000 26

 17 omega  113.00  178.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000 -120.0000 65

 18 omega   42.00   95.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000    0.0000 53

 19 omega  116.00  142.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000  150.0000 26

 20 omega   74.00  107.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -120.0000 33

 21 omega   47.00  108.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  -30.0000 61

 22 omega   66.00  114.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   90.0000 48

 23 omega   41.00   87.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -90.0000 46

 24 omega   97.00  177.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  -60.0000 80

 25 omega   56.00   97.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -60.0000 41

 26 omega   67.00  178.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000 -120.0000 111

 27 omega  -30.00   70.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000   90.0000 100

 28 omega -113.00  -12.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000   90.0000 101

 29 omega -119.00  -32.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  178.0000  -90.0000 87

 30 omega   35.00  125.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000 -150.0000 90

 31 omega   26.00  126.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000  -90.0000 100
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1404745000
_diffrn_orient_matrix_UB_12      -0.0829130000
_diffrn_orient_matrix_UB_13      0.0425198000
_diffrn_orient_matrix_UB_21      -0.0103017000
_diffrn_orient_matrix_UB_22      0.0564600000
_diffrn_orient_matrix_UB_23      0.1419068000
_diffrn_orient_matrix_UB_31      -0.1393537000
_diffrn_orient_matrix_UB_32      -0.1234882000
_diffrn_orient_matrix_UB_33      -0.0273775000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6291
_diffrn_reflns_theta_full        67.08
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         4.32
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    6.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0439P)^2^+0.3245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                2416
_reflns_number_total             3043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CIFs_1-5.cif
_cod_data_source_block           4
_cod_original_cell_volume        851.05(12)
_cod_database_code               1518334
_chemical_oxdiff_formula         'C11 H10 S O2'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97