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_7051603
_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            1-methyl-5-nitrotetrazole
_chemical_name_systematic        1-methyl-5-nitrotetrazole
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Thu Dec 06 16:35:32 2007'
;
_audit_creation_method           SHELXL-97
_audit_update_record             21.05.08
_cell_angle_alpha                90.00
_cell_angle_beta                 101.701(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   10.0578(4)
_cell_length_b                   9.7055(4)
_cell_length_c                   16.5331(6)
_cell_measurement_reflns_used    1160
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      33.4781
_cell_measurement_theta_min      3.9080
_cell_volume                     1580.36(11)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr 1 2005,17:53:34)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr 1 2005,17:53:34)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr 1 2005,17:53:34)
;
_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
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       omega-scan
_diffrn_orient_matrix_UB_11      0.0536444022
_diffrn_orient_matrix_UB_12      -0.0388329561
_diffrn_orient_matrix_UB_13      -0.0106479815
_diffrn_orient_matrix_UB_21      0.0449079027
_diffrn_orient_matrix_UB_22      0.0249406313
_diffrn_orient_matrix_UB_23      0.0357300636
_diffrn_orient_matrix_UB_31      -0.0169147666
_diffrn_orient_matrix_UB_32      -0.0566527565
_diffrn_orient_matrix_UB_33      0.0230157815
_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  0.0636
_diffrn_reflns_av_sigmaI/netI    0.1125
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7250
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.92
_diffrn_source_current           40
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.99000
_exptl_absorpt_correction_T_min  0.95246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SCALE3 ABSPACK - An Oxford Diffraction program (1.0.4,gui:1.0.3)
(C) 2005 Oxford Diffraction Ltd.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         2766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.1622
_refine_ls_R_factor_gt           0.0664
_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          0.1622
_refine_ls_wR_factor_ref         0.2102
_reflns_number_gt                1139
_reflns_number_total             2766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812529e.txt
_cod_data_source_block           cx433
_cod_database_code               7051603