Ethane-1,2-diaminium dipicrate dihydrate
Jasinski, Jerry P.; Butcher, Ray J.; Hakim Al-arique, Q. N. M.; Yathirajan, H. S.; Narayana, B.; Acta Crystallographica Section E 67 (2011) o637–o638; doi:10.1107/S1600536811004855

data_2229472
_publ_section_title
;
 Ethane-1,2-diaminium dipicrate dihydrate
;
_journal_coeditor_code           OM2399
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o637
_journal_page_last               o638
_journal_paper_doi               10.1107/S1600536811004855
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C2 H10 N2 2+, 2C6 H2 N3 O7 -, 2H2 O'
_chemical_formula_moiety         'C2 H10 N2 2+, 2(C6 H2 N3 O7 -), 2(H2 O)'
_chemical_formula_sum            'C14 H18 N8 O16'
_chemical_formula_weight         554.36
_chemical_name_common            'Ethylenediammonium dipicrate dihydrate'
_chemical_name_systematic
;
Ethane-1,2-diaminium bis(2,4,6-trinitrophenolate) dihydrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4795(4)
_cell_length_b                   20.4372(7)
_cell_length_c                   8.0410(3)
_cell_measurement_reflns_used    5241
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.4585
_cell_measurement_theta_min      4.6314
_cell_volume                     2215.16(13)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics
;
<i>SHELXTL</i> (Sheldrick, 2008) and <i>Mercury</i> (Macrae <i>et
al.</i>,
2006)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008), <i>enCIFer</i> (Allen <i>et al.</i>,
2004)
and
<i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.50
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16775
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.53
_diffrn_reflns_theta_min         4.95
_diffrn_standards_decay_%        0.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3846
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0629
_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^)+(0.1100P)^2^+0.1282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1962
_reflns_number_gt                2322
_reflns_number_total             3846
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2399.cif
_cod_data_source_block           I
_cod_database_code               2229472
_cod_database_fobs_code          2229472