1:1 Complex of 4-nitrobenzoic acid and 4-nitropyridine <i>N</i>-oxide
Moreno-Fuquen, Rodolfo; Ribeiro de Castro, Eustaquio Vinicius; Moreno, Margarita; De Almeida Santos, Regina Helena; Montaño, Angela Marcela; Acta Crystallographica Section C 56 (2000) 206–207; doi:10.1107/S0108270199013724

data_2010640
_publ_section_title
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 1:1 Complex of 4-nitrobenzoic acid and 4-nitropyridine <i>N</i>-oxide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              206
_journal_page_last               207
_journal_paper_doi               10.1107/S0108270199013724
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C12 H9 N3 O7'
_chemical_formula_weight         307.22
_chemical_name_systematic
;
1:1 Complex of 4-nitrobenzoic acid and 4-nitropyridine N-oxide
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.30(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2210(10)
_cell_length_b                   22.2630(10)
_cell_length_c                   9.4110(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.32
_cell_measurement_theta_min      9.25
_cell_volume                     1292.8(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius 1989)'
_computing_data_reduction        'CAD-4 SDP (Frenz, 1978)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .024
_diffrn_reflns_av_sigmaI/netI    .050
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2498
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        1.52
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .133
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .12
_refine_diff_density_max         .189
_refine_diff_density_min         -.202
_refine_ls_extinction_coef       .178(7)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.077
_refine_ls_goodness_of_fit_obs   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_restrained_S_obs      1.033
_refine_ls_R_factor_all          .094
_refine_ls_R_factor_obs          .044
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0379P)^2^+0.7798P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .132
_refine_ls_wR_factor_obs         .094
_reflns_number_observed          1372
_reflns_number_total             2280
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1431.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(Fo^2^)+(0.0379P)^2^+0.7798P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0379P)^2^+0.7798P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1292.9(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C7 H5 N O4 , C5 H4 N2 O3'
_cod_database_code               2010640
_cod_database_fobs_code          2010640