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_2010641
_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-3-nitro-pyrazole
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
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_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
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_cell_length_a                   10.5062(5)
_cell_length_b                   8.5940(4)
_cell_length_c                   6.3562(3)
_cell_measurement_reflns_used    69
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      2
_cell_volume                     573.90(5)
_computing_cell_refinement       'LSUCRE (Appleman, 1984)'
_computing_data_collection       'Philips PW1100 (Hornstra & Vossers, 1973)'
_computing_data_reduction        'Xtal3.2 (Hall et al., 1992)'
_computing_molecular_graphics    Xtal3.2
_computing_publication_material  Xtal3.2
_computing_structure_refinement  Xtal3.2
_computing_structure_solution    Xtal3.2?
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_diffrn_measurement_device_type  'Philips PW1100 four-circle'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_av_R_equivalents  .044
_diffrn_reflns_av_sigmaI/netI    .024
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_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_reduction_process 'perpendicular monochr Lp'
_diffrn_reflns_theta_max         67.46
_diffrn_reflns_theta_min         6.65
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  .788
_exptl_absorpt_correction_T_min  .518
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular prism'
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_exptl_crystal_size_max          .60
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_refine_ls_extinction_coef       16(6)
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_refine_ls_R_factor_all          .043
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_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_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         .045
_refine_ls_wR_factor_ref         .045
_reflns_number_gt                571
_reflns_number_total             571
_reflns_threshold_expression     I>0
_cod_data_source_file            na1434.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 
;
_cod_original_sg_symbol_Hall     '-P 2c -2n'
_cod_database_code               2010641
_cod_database_fobs_code          2010641