<i>N</i>,<i>N</i>'-Bis(2-hydroxyethyl)-<i>N</i>,<i>N</i>'-[ethylenedioxybis(<i>o</i>-phenylenemethylene)]diammonium fumarate tetrahydrate
Bai, Hong-Ye; Liu, Hai-Yan; Ma, Jian-Fang; Acta Crystallographica Section E 64 (2008) o2162–; doi:10.1107/S1600536808033746

data_2219945
_publ_section_title
;<i>N</i>,<i>N</i>'-Bis(2-hydroxyethyl)-<i>N</i>,<i>N</i>'-[ethylenedioxybis(<i>o</i>-phenylenemethylene)]diammonium
 fumarate tetrahydrate
;
_journal_coeditor_code           NC2116
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2162
_journal_paper_doi               10.1107/S1600536808033746
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C20 H30 N2 O4 2+ , C4 H2 O4 2- , 4H2 O'
_chemical_formula_moiety         'C20 H30 N2 O4 2+ , C4 H2 O4 2- , 4H2 O'
_chemical_formula_sum            'C24 H40 N2 O12'
_chemical_formula_weight         548.58
_chemical_name_systematic
;
N,N'-Bis(2-hydroxyethyl)-N,N'-[ethylenedioxybis(o-\
phenylenemethylene)]diammonium fumarate tetrahydrate
;
_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                104.64(2)
_cell_angle_beta                 96.77(3)
_cell_angle_gamma                104.29(3)
_cell_formula_units_Z            1
_cell_length_a                   7.585(7)
_cell_length_b                   8.623(6)
_cell_length_c                   11.515(7)
_cell_measurement_reflns_used    3128
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     693.0(9)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6826
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             294
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0619P)^2^+0.1182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                2394
_reflns_number_total             3128
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2116.cif
_cod_data_source_block           I
_cod_database_code               2219945
_cod_database_fobs_code          2219945