Neutral 5-nitrotetrazoles: easy initiation with low pollution
Klapötke, Thomas M.; Sabaté, Carles Miró; Stierstorfer, Jörg; New Journal of Chemistry 33 (2009) 136–; doi:10.1039/b812529e

data_7051605
_publ_section_title
;
 Neutral 5-nitrotetrazoles: easy initiation with low pollution
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              136
_journal_paper_doi               10.1039/b812529e
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         'C2 H3 N5 O2'
_chemical_formula_sum            'C2 H3 N5 O2'
_chemical_formula_weight         129.09
_chemical_name_common            2-methyl-5-nitrotetrazole
_chemical_name_systematic        2-methyl-5-nitrotetrazole
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             26-Oct-07
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3305(13)
_cell_length_b                   4.9929(10)
_cell_length_c                   16.388(3)
_cell_measurement_reflns_used    4549
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      3.134
_cell_volume                     513.98(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics
;
'ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
;
_computing_publication_material
'PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       omega-scan
_diffrn_orient_matrix_UB_11      -0.1543810
_diffrn_orient_matrix_UB_12      0.0425147
_diffrn_orient_matrix_UB_13      -0.0000484
_diffrn_orient_matrix_UB_21      -0.0090579
_diffrn_orient_matrix_UB_22      -0.1355605
_diffrn_orient_matrix_UB_23      0.0443505
_diffrn_orient_matrix_UB_31      0.0377947
_diffrn_orient_matrix_UB_32      0.1411726
_diffrn_orient_matrix_UB_33      0.0426020
_diffrn_radiation_collimation    0.5
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3454
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         3.24
_diffrn_source_current           55.00
_diffrn_source_power             3.025
_diffrn_source_voltage           55.00
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                862
_reflns_number_total             1003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812529e.txt
_cod_data_source_block           ln590
_cod_original_cell_volume        513.97(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7051605