A <i>Z</i> Isomer of 5-Nitrofuran-2-aldoxime
Stash, A. I.; Zavodnik, V. E.; Belsky, V. K.; Acta Crystallographica Section C 51 (1995) 1303–1304; doi:10.1107/S0108270194011042

data_2003630
_publ_section_title
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 A <i>Z</i> Isomer of 5-Nitrofuran-2-aldoxime
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1303
_journal_page_last               1304
_journal_paper_doi               10.1107/S0108270194011042
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C5 H4 N2 O4'
_chemical_formula_weight         156.1
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           'SHELXL-93 (Sheldrick, 1995)'
_cell_angle_alpha                90
_cell_angle_beta                 94.74(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.466(3)
_cell_length_b                   4.634(2)
_cell_length_c                   10.755(5)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     321.2(3)
_diffrn_measurement_device       'Syntex P\=1'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1149
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.13
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     115
_refine_ls_number_reflns         567
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~^2^) + 0.0425F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.080
_reflns_number_observed          567
_reflns_number_total             1089
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            as1123.cif
_cod_data_source_block           as1123a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~^2^) +
0.0425F~o~^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~o~^2^) + 0.0425F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        321.2(5)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2003630