<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(carboxymethyl)-2,2'-(ethylenedioxy)dianilinium dichloride dihydrate
John W. Raynor; Maksymilian Chruszcz; Wladek Minor; Acta Crystallographica Section E 63 (2007) o754–o756; doi:10.1107/S1600536807001559

data_2212175
_publ_section_title
;<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(carboxymethyl)-2,2'-(ethylenedioxy)dianilinium
 dichloride dihydrate
;
_journal_coeditor_code           GK2053
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o754
_journal_page_last               o756
_journal_paper_doi               10.1107/S1600536807001559
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H26 N2 O10 2+, 2Cl -, 2H2 O'
_chemical_formula_moiety         'C22 H26 N2 O10 2+, 2(Cl -), 2(H2 O)'
_chemical_formula_sum            'C22 H30 Cl2 N2 O12'
_chemical_formula_weight         585.38
_chemical_name_systematic
;
N,N,N',N'-Tetrakis(carboxymethyl)-2,2'-(ethylenedioxy)dianilinium
dichloride dihydrate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                sm
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3580(10)
_cell_length_b                   6.1830(10)
_cell_length_c                   20.7260(10)
_cell_measurement_reflns_used    104679
_cell_measurement_temperature    119(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      2.7
_cell_volume                     1326.1(3)
_computing_cell_refinement       HKL-2000
_computing_data_collection       'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        HKL-2000
_computing_molecular_graphics
;
HKL-3000SM, ORTEPIII (Burnett & Johnson, 1996),
ORTEP-3 (Farrugia, 1997) and MERCURY (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  HKL-3000SM
_computing_structure_refinement  'HKL-3000SM and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'HKL-3000SM (Minor <i>et al.</i>,  2006) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      119(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scan with \c offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71074
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            104679
_diffrn_reflns_reduction_process
;
 data merged using denzo and scalepack by evaluating a new profile for each
 reflection based on spots lying within a pre-specified radius
;
_diffrn_reflns_theta_full        29.58
_diffrn_reflns_theta_max         29.6
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski <i>et al.</i>,  2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             612.0
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0342
_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^)+(0.055P)^2^+0.2141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                3028
_reflns_number_total             3680
_reflns_observed_criterion       I>-3\s(I)
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2053.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2212175
_cod_database_fobs_code          2212175