<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetramethylbutane-1,4-diammonium bis(<i>p</i>-aminobenzoate) 2.25-hydrate
A. Elangovan; A. Thamaraichelvan; A. Ramu; S. Athimoolam; S. Natarajan; Acta Crystallographica Section E 63 (2007) o1418–o1420; doi:10.1107/S1600536807007325

data_2212534
_publ_section_title
;
 <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetramethylbutane-1,4-diammonium
 bis(<i>p</i>-aminobenzoate) 2.25-hydrate
;
_journal_coeditor_code           DN3037
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1418
_journal_page_last               o1420
_journal_paper_doi               10.1107/S1600536807007325
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H22 N2 2+ , 2C7 H6 N O2 - , 2.25H2 O'
_chemical_formula_moiety         'C8 H22 N2 2+ , 2C7 H6 N O2 - , 2.25H2 O'
_chemical_formula_sum            'C22 H38.5 N4 O6.25'
_chemical_formula_weight         459.07
_chemical_name_systematic
;
N,N,N',N'-Tetramethylbutane-1,4-diammonium bis(p-aminobenzoate) 2.25-hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.79(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.4798(9)
_cell_length_b                   10.5692(7)
_cell_length_c                   23.072(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.19
_cell_measurement_theta_min      10.24
_cell_volume                     4988(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
PLATON (Spek, 2003), MERCURY (Macrae <i>et al.</i>,  2006),
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius MACH3 sealed tube'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4997
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_correction_T_min  0.9182
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1988
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4384
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0863P)^2^+3.6364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1778
_reflns_number_gt                2396
_reflns_number_total             4384
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3037.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2212534
_cod_database_fobs_code          2212534