Crystal structure of sodium 4-azido-1,2,3-triazolide monohydrate, Na(N~3~C~2~HN~3~) · H~2~O
Laus, G.; Reitsamer, C.; Wurst, K.; Schottenberger, H.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 575–576; doi:

data_8101841
_publ_section_title
;
Crystal structure of sodium 4-azido-1,2,3-triazolide monohydrate, 
Na(N~3~C~2~HN~3~) &#x00B7; H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              575
_journal_page_last               576
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C2 H3 N6 Na O'
_chemical_formula_weight         150.09
_chemical_name_systematic
; 
 sodium 4-azido-1,2,3-triazolide monohydrate 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.02(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.6146(8)
_cell_length_b                   7.146(1)
_cell_length_c                   11.258(2)
_cell_measurement_reflns_used    2548
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      22.0
_cell_measurement_theta_min      1.0
_cell_volume                     290.61(9)
_computing_data_collection       KappaCCD
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       phi/omega
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1328
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             152
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.04(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    'riding, refined at O1'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         392
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+0.1845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                342
_reflns_number_total             392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1616.cff
_cod_data_source_block           s73
_cod_original_sg_symbol_H-M      P12(1)/m1
_cod_database_code               8101841