#------------------------------------------------------------------------------
#$Date: 2015-08-10 12:59:56 +0300 (Mon, 10 Aug 2015) $
#$Revision: 153315 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/93/1529385.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1529385
loop_
_publ_author_name
'A.D. Vasiliev'
'A.M. Astakhov'
'M.S. Molokeev'
'L.A. Kruglyakova'
'A.M. Sirotinin'
'R.S. Stepanov'
_publ_section_title
;
 Crystal and molecular structure of the nitramino derivatives of tetrazole
 and 1,2,4-triazole. III. 5-nitraminotetrazole lithium salt monohydrate
;
_journal_issue                   2
_journal_name_full               'Journal of Structural Chemistry'
_journal_page_first              360
_journal_page_last               364
_journal_paper_doi               10.1023/B:JORY.0000048894.84780.cd
_journal_volume                  45
_journal_year                    2004
_chemical_formula_sum            'C H3 Li N6 O3'
_chemical_formula_weight         154.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.629(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3789(5)
_cell_length_b                   10.1872(6)
_cell_length_c                   6.6709(5)
_cell_measurement_temperature    293(2)
_cell_volume                     545.60(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.0090
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1104
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         69.969
_diffrn_reflns_theta_min         5.506
_exptl_absorpt_coefficient_mu    1.501
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_F_000             312
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0150(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0476P)²+0.2383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0814
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                926
_reflns_number_total             1010
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            CH3LiN6O3.cif
_cod_data_source_block           a
_cod_database_code               1529385
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.02731(12) 0.51861(10) 0.23099(17) 0.0247(3) Uani 1 1 d . . . . .
O2 O 0.22566(13) 0.37831(10) 0.24394(19) 0.0304(3) Uani 1 1 d . . . . .
N1 N 0.51867(15) 0.45459(13) 0.2538(2) 0.0203(3) Uani 1 1 d . . . . .
HN H 0.492(2) 0.379(2) 0.260(3) 0.033(5) Uiso 1 1 d . . . . .
C C 0.43284(17) 0.56781(13) 0.2356(2) 0.0187(3) Uani 1 1 d . . . . .
N2 N 0.67732(15) 0.48234(12) 0.2604(2) 0.0234(3) Uani 1 1 d . . . . .
N3 N 0.53658(15) 0.66559(12) 0.2306(2) 0.0222(3) Uani 1 1 d . . . . .
N4 N 0.68561(15) 0.60861(12) 0.2458(2) 0.0228(3) Uani 1 1 d . . . . .
N5 N 0.27048(14) 0.59490(11) 0.2251(2) 0.0221(3) Uani 1 1 d . . . . .
N6 N 0.17458(14) 0.49437(11) 0.23354(18) 0.0191(3) Uani 1 1 d . . . . .
Li Li 0.0874(3) 0.2915(3) 0.7396(4) 0.0282(6) Uani 1 1 d . . . . .
OW O -0.03441(13) 0.28580(11) 0.43380(17) 0.0240(3) Uani 1 1 d . . . . .
HW1 H -0.124(3) 0.238(2) 0.407(3) 0.044(6) Uiso 1 1 d . . . . .
HW2 H -0.064(3) 0.360(3) 0.391(4) 0.056(7) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N6 O1 Li 128.84(11) . 3_566
N6 O2 Li 127.22(11) . 4_565
C N1 N2 108.65(12) . .
C N1 HN 132.2(14) . .
N2 N1 HN 119.1(14) . .
N3 C N1 107.94(12) . .
N3 C N5 119.66(12) . .
N1 C N5 132.39(13) . .
N4 N2 N1 106.26(11) . .
C N3 N4 105.82(12) . .
N2 N4 N3 111.33(11) . .
N2 N4 Li 122.48(12) . 3_666
N3 N4 Li 126.12(12) . 3_666
N6 N5 C 116.84(11) . .
O2 N6 O1 120.40(11) . .
O2 N6 N5 122.35(11) . .
O1 N6 N5 117.24(11) . .
OW Li OW 115.92(13) . 4_566
OW Li O2 96.28(12) . 4_566
OW Li O2 92.78(12) 4_566 4_566
OW Li N4 104.34(12) . 3_666
OW Li N4 139.67(14) 4_566 3_666
O2 Li N4 84.85(10) 4_566 3_666
OW Li O1 90.46(11) . 3_566
OW Li O1 88.39(11) 4_566 3_566
O2 Li O1 171.84(14) 4_566 3_566
N4 Li O1 89.03(11) 3_666 3_566
OW Li Li 146.98(10) . 4_566
OW Li Li 31.14(8) 4_566 4_566
O2 Li Li 86.37(12) 4_566 4_566
N4 Li Li 108.68(8) 3_666 4_566
O1 Li Li 90.49(10) 3_566 4_566
OW Li Li 31.49(7) . 4_565
OW Li Li 131.65(14) 4_566 4_565
O2 Li Li 69.76(11) 4_566 4_565
N4 Li Li 85.07(8) 3_666 4_565
O1 Li Li 115.14(11) 3_566 4_565
Li Li Li 151.55(17) 4_566 4_565
Li OW Li 117.37(13) . 4_565
Li OW HW1 112.6(14) . .
Li OW HW1 102.3(14) 4_565 .
Li OW HW2 110.2(18) . .
Li OW HW2 106.8(17) 4_565 .
HW1 OW HW2 107(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 N6 1.2538(15) .
O1 Li 2.194(3) 3_566
O2 N6 1.2525(16) .
O2 Li 2.078(3) 4_565
N1 C 1.3462(18) .
N1 N2 1.3473(17) .
N1 HN 0.81(2) .
C N3 1.3289(18) .
C N5 1.3701(18) .
N2 N4 1.2934(18) .
N3 N4 1.3542(17) .
N4 Li 2.135(3) 3_666
N5 N6 1.3129(17) .
Li OW 2.004(3) .
Li OW 2.024(3) 4_566
Li O2 2.078(3) 4_566
Li N4 2.135(3) 3_666
Li O1 2.194(3) 3_566
Li Li 3.4410(13) 4_566
Li Li 3.4410(13) 4_565
OW Li 2.024(3) 4_565
OW HW1 0.87(2) .
OW HW2 0.82(3) .

_cod_database_fobs_code 1529385
