<i>trans</i>-5-Nitro-2-furanacrylic acid
Olszak, Tomasz A.; Peeters, Oswald M.; Blaton, Norbert M.; De Ranter, Camiel J.; Acta Crystallographica Section C 50 (1994) 1930–1931; doi:10.1107/S0108270194007924

data_2010325
_publ_section_title
;
 <i>trans</i>-5-Nitro-2-furanacrylic acid
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1930
_journal_page_last               1931
_journal_paper_doi               10.1107/S0108270194007924
_journal_volume                  50
_journal_year                    1994
_chemical_formula_analytical     'C7 H5 N1 O5 '
_chemical_formula_moiety         'C7 H5 N1 O5 '
_chemical_formula_sum            'C7 H5 N O5'
_chemical_formula_weight         183.12
_chemical_name_systematic
;
  trans-5-nitro-2-furanacrylic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.61(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.154(4)
_cell_length_b                   14.253(5)
_cell_length_c                   10.400(5)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.56
_cell_measurement_theta_min      10.15
_cell_volume                     753.3(7)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics    'PLUTON93 (Spek, 1993)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3631
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        <3.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    .1320
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.033
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1075
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0020F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          1075
_reflns_number_total             1738
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            na1083.cif
_cod_data_source_block           Y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0020F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0020F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        753.3(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C7 H5 N1 O5 '
_cod_database_code               2010325