Weak C–H···O and C–H···N interactions in nitropyrazoles
Foces-Foces, C.; Jagerovic, N.; Elguero, J.; Acta Crystallographica Section C 56 (2000) 215–218; doi:10.1107/S0108270199013876

data_2010642
_publ_section_title
;
 Weak C--H&#x00B7;&#x00B7;&#x00B7;O and C--H&#x00B7;&#x00B7;&#x00B7;N
 interactions in nitropyrazoles
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              215
_journal_page_last               218
_journal_paper_doi               10.1107/S0108270199013876
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C4 H5 N3 O2'
_chemical_formula_sum            'C4 H5 N3 O2'
_chemical_formula_weight         127.1
_chemical_name_systematic        1-methyl-4-nitropyrazole
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_symmetry_cell_setting           monoclinic
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_cell_angle_beta                 112.924(8)
_cell_angle_gamma                90.0
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_cell_length_a                   7.4197(8)
_cell_length_b                   10.1803(15)
_cell_length_c                   8.3529(10)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      2
_cell_volume                     581.10(13)
_computing_cell_refinement       'LSUCRE (Appleman, 1984)'
_computing_data_collection       'CRYSOM (Seifert, 1996)'
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_diffrn_standards_decay_%        5.8
_diffrn_standards_interval_time  90
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_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  .790
_exptl_absorpt_correction_T_min  .569
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rhombohedral prism'
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = k/[(A+B Fo)^2^(C+D(sin\q)/\l)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .087
_refine_ls_wR_factor_ref         .08
_reflns_number_gt                854
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_cod_data_source_file            na1434.cif
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_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_cell_volume        581.11(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010642
_cod_database_fobs_code          2010642