#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010255.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010255
loop_
_publ_author_name
'Akella, Annapoorna'
'Keszler, Douglas A.'
_publ_section_title
;
 Aminoguanidinium nitrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1974
_journal_page_last               1976
_journal_paper_doi               10.1107/S0108270194007730
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C H7 N4 1+, N O3 1-'
_chemical_formula_sum            'C H7 N5 O3'
_chemical_formula_weight         137.10
_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_type_scat_source           'IntTabIV Table 2.4.6B'
_cell_angle_alpha                110.47(2)
_cell_angle_beta                 102.64(2)
_cell_angle_gamma                104.87(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3410(10)
_cell_length_b                   7.722(2)
_cell_length_c                   6.0240(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     290.70(13)
_computing_data_collection
; MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
' TEXSAN (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement
' TEXSAN (Molecular Structure Corporation, 1989)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Rigaku AFC6R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3384
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       block
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.44
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1126
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          1126
_reflns_number_total             1692
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bk1062.cif
_cod_data_source_block           structure
_cod_original_cell_volume        290.70(10)
_cod_database_code               2010255
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0636(7) 0.0435(6) 0.0429(7) -0.0017(5) -0.0034(5) 0.0099(5)
O2 0.0621(7) 0.0493(6) 0.0503(7) 0.0103(5) 0.0139(5) 0.0271(6)
O3 0.0572(6) 0.0416(6) 0.0574(7) -0.0061(4) 0.0065(5) 0.0200(5)
N1 0.0454(6) 0.0340(6) 0.0512(7) 0.0017(5) 0.0026(6) 0.0175(6)
N2 0.0688(9) 0.0509(8) 0.0531(8) 0.0220(7) 0.0112(7) 0.0257(7)
N3 0.0427(6) 0.0423(6) 0.0399(7) 0.0010(5) 0.0018(5) 0.0134(6)
N4 0.0517(7) 0.0419(6) 0.0456(7) 0.0014(5) 0.0112(6) 0.0192(6)
N5 0.0438(6) 0.0319(5) 0.0400(6) 0.0065(4) 0.0093(5) 0.0110(5)
C1 0.0388(6) 0.0391(6) 0.0425(7) 0.0145(5) 0.0144(6) 0.0150(6)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 0.8178(2) 0.4752(2) 0.2681(2)
O2 0.6710(2) 0.4385(2) -0.1057(2)
O3 0.5573(2) 0.2153(2) 0.0154(3)
N1 0.0380(2) -0.1698(2) -0.8063(3)
N2 0.2316(2) -0.1301(2) -0.4248(3)
N3 0.2980(2) 0.1237(2) -0.5409(3)
N4 0.2462(2) 0.2045(2) -0.7091(3)
N5 0.6820(2) 0.3772(2) 0.0583(2)
C1 0.1875(2) -0.0603(2) -0.5925(3)
H1 -0.036(3) -0.286(3) -0.834(4)
H2 0.007(3) -0.128(3) -0.901(4)
H3 0.396(3) 0.192(3) -0.406(5)
H4 0.338(3) -0.062(3) -0.286(5)
H5 0.172(3) -0.254(3) -0.474(4)
H6 0.352(3) 0.240(3) -0.768(5)
H7 0.230(3) 0.328(3) -0.617(5)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 N5 O3 119.20(10) yes
O1 N5 O2 120.80(10) yes
O3 N5 O2 120.10(10) yes
N1 C1 N3 120.40(10) yes
N1 C1 N2 121.00(10) yes
N3 C1 N2 118.60(10) yes
N3 N4 H7 108.0(10) ?
N3 N4 H6 110.0(10) ?
N4 N3 C1 119.50(10) ?
N4 N3 H3 120.0(10) ?
H7 N4 H6 105(2) ?
C1 N1 H1 119.0(10) ?
C1 N1 H2 121.0(10) ?
H1 N1 H2 119(2) ?
C1 N2 H4 112.0(10) ?
C1 N2 H5 116(2) ?
C1 N3 H3 120.0(10) ?
H4 N2 H5 120(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 N5 . 1.248(2) yes
O2 N5 . 1.232(2) yes
O3 N5 . 1.246(2) yes
N1 C1 . 1.312(2) yes
N1 H1 . 0.86(2) yes
N1 H2 . 0.77(2) yes
N2 C1 . 1.320(3) yes
N2 H4 . 0.88(2) yes
N2 H5 . 0.85(2) yes
N3 N4 . 1.399(3) yes
N3 C1 . 1.328(2) yes
N3 H3 . 0.84(2) yes
N4 H6 . 0.94(2) yes
N4 H7 . 0.97(2) yes
O1 N1 1_666 3.038(2) yes
O1 N2 2_655 3.088(2) yes
O1 N4 2_665 3.153(2) yes
O2 N1 1_666 3.087(2) yes
O2 N3 . 3.043(2) yes
O3 N2 2_655 2.983(2) yes
O3 N2 . 2.977(2) yes
O3 N4 1_556 3.104(2) yes
