Crystal and molecular structure of the nitramino derivatives of tetrazole and 1,2,4-triazole. III. 5-nitraminotetrazole lithium salt monohydrate
A.D. Vasiliev; A.M. Astakhov; M.S. Molokeev; L.A. Kruglyakova; A.M. Sirotinin; R.S. Stepanov; Journal of Structural Chemistry 45 (2004) 360–364; doi:10.1023/B:JORY.0000048894.84780.cd

data_1529385
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0476P)^2^+0.2383P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            CH3LiN6O3.cif
_cod_data_source_block           a
_cod_database_code               1529385
_cod_database_fobs_code          1529385
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              95098
_shelx_hkl_checksum              92975