6,6'-Dimethoxy-2,2'-(ethane-1,2-diyldiammoniodimethylene)diphenol dinitrate
Liu, Y.-F.; Xia, H.-T.; Yang, S.-P.; Wang, D.-Q.; Acta Crystallographica Section E 63 (2007) o1025–o1027; doi:10.1107/S1600536807004047

data_2212405
_publ_section_title
;
 6,6'-Dimethoxy-2,2'-(ethane-1,2-diyldiammoniodimethylene)diphenol
 dinitrate
;
_journal_coeditor_code           WN2103
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1025
_journal_page_last               o1027
_journal_paper_doi               10.1107/S1600536807004047
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H26 N2 O4 2+, 2N O3 -'
_chemical_formula_moiety         'C18 H26 N2 O4 2+, 2(N O3 -)'
_chemical_formula_sum            'C18 H26 N4 O10'
_chemical_formula_weight         458.43
_chemical_name_systematic
;
6,6'-Dimethoxy-2,2'-(ethane-1,2-diyldiiminiodimethylene)diphenol dinitrate
;
_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           SHELXL-97
_cell_angle_alpha                109.127(12)
_cell_angle_beta                 110.774(12)
_cell_angle_gamma                90.582(13)
_cell_formula_units_Z            4
_cell_length_a                   11.799(11)
_cell_length_b                   12.417(11)
_cell_length_c                   16.354(15)
_cell_measurement_reflns_used    2155
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.118
_cell_measurement_theta_min      2.371
_cell_volume                     2095(3)
_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 0.887
_diffrn_measured_fraction_theta_max 0.887
_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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.1852
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9489
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.9834
_exptl_absorpt_correction_T_min  0.9559
_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       block
_exptl_crystal_F_000             968.0
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         6553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.2197
_refine_ls_R_factor_gt           0.0988
_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^)+(0.139P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2890
_reflns_number_gt                2443
_reflns_number_total             6553
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2103.cif
_cod_data_source_block           I
_cod_database_code               2212405
_cod_database_fobs_code          2212405