<i>N</i>,<i>N</i>'-Bis(3,4-methenedioxybenzyl)ethane-1,2-diammonium dinitrate: hydrogen-bonded chains of rings
Yang, Shu-Ping; Wang, Da-Qi; Han, Li-Jun; Xia, Hai-Tao; Acta Crystallographica Section E 63 (2007) o3809–o3809; doi:10.1107/S1600536807039426

data_2214946
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(3,4-methenedioxybenzyl)ethane-1,2-diammonium
 dinitrate: hydrogen-bonded chains of rings
;
_journal_coeditor_code           AT2368
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3809
_journal_page_last               o3809
_journal_paper_doi               10.1107/S1600536807039426
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H22 N2 O4 2+, 2N O3 -'
_chemical_formula_moiety         'C18 H22 N2 O4 2+, 2(N O3 -)'
_chemical_formula_sum            'C18 H22 N4 O10'
_chemical_formula_weight         454.40
_chemical_melting_point          501
_chemical_name_systematic
;
N,N'-Bis(3,4-methenedioxybenzyl)ethane-1,2-diammonium dinitrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.326(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.590(3)
_cell_length_b                   5.6421(8)
_cell_length_c                   11.4747(15)
_cell_measurement_reflns_used    1077
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.302
_cell_measurement_theta_min      2.541
_cell_volume                     2076.0(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4705
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_correction_T_min  0.9591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.214
_refine_ls_extinction_coef       0.0061(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0539P)^2^+2.9489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1647
_reflns_number_gt                1018
_reflns_number_total             1822
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2368.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214946
_cod_database_fobs_code          2214946