Assembly and Adsorption Properties of Seven Supramolecular Compounds with Heteromacrocycle Imidazolium.
Li, Yuan-Yuan; Wang, Fu-Rong; Li, Zi-Yan; Yan, Zhen-Ning; Niu, Yun-Yin; ACS omega 4 (2019) 8926–8934; doi:10.1021/acsomega.9b00669

data_4515005
_publ_section_title
;
 Assembly and Adsorption Properties of Seven Supramolecular Compounds with
 Heteromacrocycle Imidazolium.
;
_journal_issue                   5
_journal_name_full               'ACS omega'
_journal_page_first              8926
_journal_page_last               8934
_journal_paper_doi               10.1021/acsomega.9b00669
_journal_volume                  4
_journal_year                    2019
_chemical_formula_moiety         'Bi2 I10, C36 H44 N8'
_chemical_formula_sum            'C36 H44 Bi2 I10 N8'
_chemical_formula_weight         2275.75
_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     direct
_audit_creation_date             2017-04-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_cell_angle_alpha                106.012(7)
_cell_angle_beta                 102.632(6)
_cell_angle_gamma                104.851(6)
_cell_formula_units_Z            1
_cell_length_a                   9.9688(6)
_cell_length_b                   11.3087(8)
_cell_length_c                   14.0156(11)
_cell_measurement_reflns_used    2417
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.6750
_cell_measurement_theta_min      3.6140
_cell_volume                     1395.0(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_details
;
  1 omega  -25.00   24.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.1755  -99.0000 -134.0000 49

  2 omega  -25.00   24.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.1755  -99.0000   90.0000 49

  3 omega   -1.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661   37.0000  120.0000 84

  4 omega  -46.00  -19.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661  -57.0000  -60.0000 27

  5 omega   10.00   35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661  -57.0000  -60.0000 25

  6 omega   -9.00   82.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661   77.0000 -150.0000 91

  7 omega  -47.00   34.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661  -57.0000  -30.0000 81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0761561000
_diffrn_orient_matrix_UB_12      0.0156348000
_diffrn_orient_matrix_UB_13      0.0080387000
_diffrn_orient_matrix_UB_21      -0.0141699000
_diffrn_orient_matrix_UB_22      -0.0422885000
_diffrn_orient_matrix_UB_23      -0.0516974000
_diffrn_orient_matrix_UB_31      0.0004339000
_diffrn_orient_matrix_UB_32      0.0526577000
_diffrn_orient_matrix_UB_33      -0.0182382000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12287
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.347
_diffrn_reflns_theta_min         3.629
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    11.864
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.709
_exptl_crystal_description       prism
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.189
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         6465
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0297P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3885
_reflns_number_total             6465
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b00669_si_002.cif
_cod_data_source_block           5
_cod_original_cell_volume        1394.98(18)
_cod_database_code               4515005
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C38H70N2O12FI2Bi1
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C12A-N4A
 1.4 with sigma of 0.02
 C12-C13
 1.4 with sigma of 0.02
 C14-C13
 2.2 with sigma of 0.02
 C18-C17A
 1.55 with sigma of 0.02
 C18-C17
 1.55 with sigma of 0.02
 C17A-C16A
 1.55 with sigma of 0.02
 C16A-C15A
 1.55 with sigma of 0.02
 C16-C17
 1.55 with sigma of 0.02
 C14A-N4A
 1.39 with sigma of 0.02
 C12-N4
 1.39 with sigma of 0.02
3. Rigid bond restraints
 C15A, C16A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C15A) \\sim Ueq, Uanis(C16A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N4) = Uanis(N4A)
Uanis(C12) = Uanis(C12A)
Uanis(C13) = Uanis(C13A)
Uanis(C14) = Uanis(C14A)
Uanis(C15) = Uanis(C15A)
Uanis(C16) = Uanis(C16A)
Uanis(C17) = Uanis(C17A)
5. Others
 Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=
 Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16C)=Sof(H16D)=Sof(C17A)=Sof(H17C)=
 Sof(H17D)=Sof(H18C)=Sof(H18D)=Sof(N4A)=1-FVAR(1)
 Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H18A)=
 Sof(H18B)=Sof(N4)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C11(H11A,H11B), C15(H15A,H15B), C15A(H15C,H15D), C16(H16A,H16B),
 C16A(H16C,H16D), C17(H17A,H17B), C17A(H17C,H17D), C18(H18A,H18B), C18(H18C,
 H18D)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C8(H8), C9(H9), C10(H10), C12(H12),
 C12A(H12A), C13(H13), C13A(H13A), C14(H14), C14A(H14A)
;
_olex2_submission_special_instructions 'No special instructions were received'