Synthesis and properties of 5-nitrotetrazole derivatives as new energetic materials
Klapötke, Thomas M.; Miró Sabaté, Carles; Rasp, Matthias; Journal of Materials Chemistry 19 (2009) 2240–; doi:10.1039/b818925k

data_7215634
_publ_section_title
;
 Synthesis and properties of 5-nitrotetrazole derivatives as new energetic
 materials
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2240
_journal_paper_doi               10.1039/b818925k
_journal_volume                  19
_journal_year                    2009
_chemical_formula_moiety         'C3 H3 N9 O2, H2 O'
_chemical_formula_sum            'C3 H5 N9 O3'
_chemical_formula_weight         215.16
_space_group_IT_number           4
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_cell_length_b                   4.9208(4)
_cell_length_c                   13.0318(12)
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr 1 2005,17:53:34)
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_computing_data_collection
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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
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr 1 2005,17:53:34)
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_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
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_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
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_refine_diff_density_max         0.262
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.4333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
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_reflns_number_gt                952
_reflns_number_total             1273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818925k.txt
_cod_data_source_block           dx100-NTTz_H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7215634
_cod_duplicate_entry 7200617