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_1518331
_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         'Ag Br2, C5 H8 N2'
_chemical_formula_sum            'C5 H8 Ag Br2 N2'
_chemical_formula_weight         363.82
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-11-30
_audit_creation_method
;
  Olex2 1.2
  (compiled Nov  5 2012 18:22:26, GUI svn.r4372)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.737(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2464(7)
_cell_length_b                   12.5278(9)
_cell_length_c                   9.1307(7)
_cell_measurement_reflns_used    1471
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      72.2618
_cell_measurement_theta_min      3.5251
_cell_volume                     912.26(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_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
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
  1 omega  -77.00  -52.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000   90.0000 25

  2 omega  -38.00   30.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   30.0000   60.0000 68

  3 omega  -48.00   28.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   30.0000  150.0000 76

  4 omega  -25.00   13.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   30.0000    0.0000 38

  5 omega   -2.00   93.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -99.0000 -120.0000 95

  6 omega   46.00   74.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -180.0000 28

  7 omega   42.00   88.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -59.0000 46

  8 omega  102.00  140.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  -60.0000 38

  9 omega   39.00   88.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   90.0000 49

 10 omega  102.00  174.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000   60.0000 72

 11 omega  107.00  138.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000    0.0000 31

 12 omega   42.00   68.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -120.0000 26

 13 omega   70.00   97.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  120.0000 27

 14 omega   88.00  169.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000    0.0000 81

 15 omega   46.00   89.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -180.0000 43

 16 omega  -72.00   26.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -37.0000  -60.0000 98

 17 omega -111.00  -21.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -57.0000   60.0000 90
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1202772000
_diffrn_orient_matrix_UB_12      0.0650792000
_diffrn_orient_matrix_UB_13      -0.0696309000
_diffrn_orient_matrix_UB_21      0.1152297000
_diffrn_orient_matrix_UB_22      0.0188982000
_diffrn_orient_matrix_UB_23      0.1593356000
_diffrn_orient_matrix_UB_31      0.0976784000
_diffrn_orient_matrix_UB_32      -0.1026100000
_diffrn_orient_matrix_UB_33      -0.0146914000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3075
_diffrn_reflns_theta_full        67.02
_diffrn_reflns_theta_max         67.02
_diffrn_reflns_theta_min         5.01
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    27.449
_exptl_absorpt_correction_T_max  0.376
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    2.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.645
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0788
_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^)+(0.1550P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2171
_refine_ls_wR_factor_ref         0.2282
_reflns_number_gt                1316
_reflns_number_total             1571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CIFs_1-5.cif
_cod_data_source_block           1
_cod_original_cell_volume        912.25(13)
_cod_database_code               1518331
_chemical_oxdiff_formula         C5H8N2Ag1Br2
_reflns_odcompleteness_completeness 99.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  H3 of C3, H1 of C1, {H4A,H4B} of C4, H2 of C2
 At 1.5 times of:
  {H5A,H5B,H5C} of C5
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C)
;