The perchlorate salt of the novel diprotonated dinucleating ligand 1,3-bis{[2-(2-pyridinio)ethyl][2-(2-pyridyl)ethyl]amino}benzene
Gnana Sutha S.; Babu Varghese; Narasimha N. Murthy; Acta Crystallographica Section C 61 (2005) o380–o382; doi:10.1107/S010827010501245X

data_2014943
_publ_section_title
;
 The perchlorate salt of the novel diprotonated dinucleating ligand
 1,3-bis{[2-(2-pyridinio)ethyl][2-(2-pyridyl)ethyl]amino}benzene
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o380
_journal_page_last               o382
_journal_paper_doi               10.1107/S010827010501245X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C34 H38 N6 2+ , 2Cl O4 - , 2H2 O'
_chemical_formula_moiety         'C34 H38 N6 2+ , 2Cl O4 - , 2H2 O'
_chemical_formula_sum            'C34 H42 Cl2 N6 O10'
_chemical_formula_weight         765.64
_chemical_name_systematic
;
1,3-bis{[2-(2-pyridinio)ethyl][2-(2-pyridyl)ethyl]amino}benzene
diperchlorate dihydrate
;
_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           SHELXL97
_cell_angle_alpha                78.28(4)
_cell_angle_beta                 87.01(3)
_cell_angle_gamma                77.31(4)
_cell_formula_units_Z            2
_cell_length_a                   9.264(4)
_cell_length_b                   9.937(6)
_cell_length_c                   20.751(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1824.7(16)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction
'XCAD4 (Harms & Wocadlo, 1995) in WinGX (Farrugia, 1999)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and WinGX'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR92 in WinGX (Altomare <i>et al.</i>, 1994) in WinGX'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6833
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.9461
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>, 1968). Number of \y-scan sets used was  5. \q
correction was applied. Averaged transmission function was used. No Fourier
smoothing was applied.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.425
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         6397
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0677
_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^)+(0.1022P)^2^+1.7559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.2123
_reflns_number_gt                3517
_reflns_number_total             6397
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1487.cif
_cod_data_source_block           I
_cod_original_cell_volume        1824.6(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2014943
_cod_database_fobs_code          2014943