Iminodiethylenediaminium bis(2,5-dichlorobenzenesulfonate)
Lee, Jianchao; Takahashi, Hiroki; Matsui, Yoshihiko; Hori, Toshitaka; Acta Crystallographica Section E 61 (2005) o2403–o2405; doi:10.1107/S1600536805013711

data_2206525
_publ_section_title
;
 Iminodiethylenediaminium bis(2,5-dichlorobenzenesulfonate)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2403
_journal_page_last               o2405
_journal_paper_doi               10.1107/S1600536805013711
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C4 H15 N3 2+, 2C6 H3 Cl2 O3 S -'
_chemical_formula_moiety         'C4 H15 N3 2+, 2C6 H3 Cl2 O3 S -'
_chemical_formula_sum            'C16 H21 Cl4 N3 O6 S2'
_chemical_formula_weight         557.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 103.25(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.924(4)
_cell_length_b                   8.644(3)
_cell_length_c                   21.250(5)
_cell_measurement_reflns_used    19169
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2310.7(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9963
_diffrn_measured_fraction_theta_max 0.9963
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22603
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1144.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5288
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = [1-(F~o~-F~c~)^2^/6\s^2^(F)]^2^/[3.30T~0~(x)-0.458T~1~(x)+2.17T~2~(x)]
where T~i~ are Chebychev polynomials and x = F~c~/F~max~ (Watkin, 1994;
Prince, 1982)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0319
_refine_ls_wR_factor_ref         0.0337
_reflns_number_gt                4061
_reflns_number_total             5288
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            rz6063.cif
_cod_data_source_block           I
_cod_original_cell_volume        2310.8(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206525
_cod_database_fobs_code          2206525