2,3,3-Trimethyl-1-[4-(2,3,3-trimethyl-3<i>H</i>-indol-1-ium-1-yl)butyl]-3<i>H</i>-indol-1-ium diiodide
Wu, Di; Shen, Li-Xia; Niu, Yun-Yin; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) o2714–; doi:10.1107/S1600536812035234

data_2236718
_publ_section_title
;
 2,3,3-Trimethyl-1-[4-(2,3,3-trimethyl-3<i>H</i>-indol-1-ium-1-yl)butyl]-3<i>H</i>-indol-1-ium
 diiodide
;
_journal_coeditor_code           XU5603
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2714
_journal_paper_doi               10.1107/S1600536812035234
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C26 H34 N2 2+, 2I -'
_chemical_formula_moiety         'C26 H34 N2 2+, 2(I -)'
_chemical_formula_sum            'C26 H34 I2 N2'
_chemical_formula_weight         628.35
_chemical_name_systematic
;
2,3,3-Trimethyl-1-[4-(2,3,3-trimethyl-3<i>H</i>-indol-1-ium-1-yl)butyl]-
3<i>H</i>-indol-1-ium diiodide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.011(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.9414(14)
_cell_length_b                   7.6013(8)
_cell_length_c                   13.8261(15)
_cell_measurement_reflns_used    3950
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2679
_cell_measurement_theta_min      2.9657
_cell_volume                     1348.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8426
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.346
_exptl_absorpt_correction_T_max  0.5916
_exptl_absorpt_correction_T_min  0.4940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+0.3658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                2602
_reflns_number_total             3077
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5603.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236718
_cod_database_fobs_code          2236718