Crystal and molecular structure of nitraminotetrazole and nitramino-1,2,4-triazole. IV. 5-nitraminotetrazole sodium salt sesquihydrate
A.M. Astakhov; A.D. Vasiliev; M.S. Molokeev; L.A. Kruglyakova; A.M. Sirotinin; R.S. Stepanov; Journal of Structural Chemistry 45 (2004) 537–540; doi:10.1007/s10947-005-0026-5

data_1529387
_publ_section_title
;
 Crystal and molecular structure of nitraminotetrazole and
 nitramino-1,2,4-triazole. IV. 5-nitraminotetrazole sodium salt
 sesquihydrate
;
_journal_issue                   3
_journal_name_full               'Journal of Structural Chemistry'
_journal_page_first              537
_journal_page_last               540
_journal_paper_doi               10.1007/s10947-005-0026-5
_journal_volume                  45
_journal_year                    2004
_chemical_formula_sum            'C3 H8 F N4 O2'
_chemical_formula_weight         151.13
_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                 110.68(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.5510(10)
_cell_length_b                   21.834(4)
_cell_length_c                   9.075(2)
_cell_measurement_temperature    293(2)
_cell_volume                     658.3(3)
_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 1.000
_diffrn_radiation_wavelength     1.5406
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0084
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1299
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         69.975
_diffrn_reflns_theta_min         4.046
_exptl_absorpt_coefficient_mu    1.260
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             316
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.041(6)
_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   0.847
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1432P)^2^+1.0583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.1790
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                1193
_reflns_number_total             1257
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            C3H8FN4O2.cif
_cod_data_source_block           m
_cod_database_code               1529387
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              47063
_shelx_hkl_checksum              53817
_cod_database_fobs_code 1529387