Structures of (<i>E</i>,<i>E</i>)-<i>o</i>-nitroacetophenone azine (I), (<i>E</i>,<i>Z</i>)-<i>o</i>-nitroacetophenone azine (II) and (<i>E</i>,<i>E</i>)-<i>o</i>-nitrobenzaldehyde azine (III)
Hsu, L.-Y.; Nordman, C. E.; Kenny, D. H.; Acta Crystallographica Section C 49 (1993) 394–398; doi:10.1107/S0108270192009685

data_2002014
_publ_section_title
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 Structures of (<i>E</i>,<i>E</i>)-<i>o</i>-nitroacetophenone azine
 (I), (<i>E</i>,<i>Z</i>)-<i>o</i>-nitroacetophenone azine (II) and
 (<i>E</i>,<i>E</i>)-<i>o</i>-nitrobenzaldehyde azine (III)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              394
_journal_page_last               398
_journal_paper_doi               10.1107/S0108270192009685
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 H10 N4 O4'
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_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.905(3)
_cell_length_b                   6.2740(10)
_cell_length_c                   9.1760(10)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      10.1
_cell_volume                     682.8(2)
_diffrn_measurement_device       'Syntex P-1'
_diffrn_measurement_method       \q/2\q
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_diffrn_radiation_wavelength     0.71069
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_diffrn_reflns_number            2248
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_diffrn_standards_decay_%        0
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_refine_diff_density_min         -0.24
_refine_ls_goodness_of_fit_obs   2.575
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1102
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.039
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = \s^-2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          1102
_reflns_number_total             2006
_reflns_observed_criterion       I>2.3\s(I)
_cod_data_source_file            sp1003.cif
_cod_data_source_block           sp1003_structure_3_of_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = \s^-2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = \s^-2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2002014