5-Nitro-2-furaldehyde semicarbazone
Olszak, Tomasz A.; Peeters, Oswald M.; Blaton, Norbert M.; De Ranter, Camiel J.; Acta Crystallographica Section C 50 (1994) 948–950; doi:10.1107/S0108270194000119

data_2009801
_publ_contact_author
;
     Prof. Camiel De Ranter
     Laboratorium voor Analytische Chemie en Medicinale Fysicochemie
     Faculteit Farmaceutische Wetenschappen
     Katholieke Universiteit Leuven
     Van Evenstraat 4
     B-3000 Leuven
     Belgium
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_publ_section_title
;
 5-Nitro-2-furaldehyde semicarbazone
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              948
_journal_page_last               950
_journal_paper_doi               10.1107/S0108270194000119
_journal_volume                  50
_journal_year                    1994
_chemical_formula_analytical     'C6 H6 N4 O4 '
_chemical_formula_moiety         'C6 H6 N4 O4 '
_chemical_formula_sum            'C6 H6 N4 O4'
_chemical_formula_weight         198.14
_chemical_name_systematic
;
        Structure of 5-nitro-2-furaldehyde-semicarbazone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9430(10)
_cell_length_b                   8.4020(10)
_cell_length_c                   10.2200(10)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.83
_cell_measurement_theta_min      10.55
_cell_volume                     837.59(16)
_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 STADI4 four-circle diffractometer  '
_diffrn_measurement_method       '\w scan                                 '
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4066
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        '< 3.0'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .126
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.9390
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         948
_refine_ls_R_factor_obs          0.0428
_refine_ls_shift/esd_max         0.017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.4108/[\s^2^(F) + 0.0090F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0765
_reflns_number_observed          948
_reflns_number_total             1927
_reflns_observed_criterion       '> 2.0\s(I)'
_cod_data_source_file            na1082.cif
_cod_data_source_block           Y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1.4108/[\s^2^(F) +
0.0090F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1.4108/[\s^2^(F) + 0.0090F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        837.6(2)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C6 H6 N4 O4 '
_cod_database_code               2009801