3-Nitrophenol–4,4'-bipyridyl <i>N</i>,<i>N</i>'-dioxide (2/1): a DFT study and CSD analysis of DPNO molecular complexes
Moreno-Fuquen, Rodolfo; Theodoro, Jahyr; Ellena, Javier; Montaño-A., Angela Marcela; Atencio, Reynaldo; Acta Crystallographica Section C 66 (2010) o425–o428; doi:10.1107/S0108270110024601

data_2017754
_publ_section_title
;
 3-Nitrophenol--4,4'-bipyridyl <i>N</i>,<i>N</i>'-dioxide (2/1): a DFT
 study and CSD analysis of DPNO molecular complexes
;
_journal_coeditor_code           GG3235
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o425
_journal_page_last               o428
_journal_paper_doi               10.1107/S0108270110024601
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2C6 H5 N O3 , C10 H8 N2 O2'
_chemical_formula_moiety         '2(C6 H5 N O3), C10 H8 N2 O2'
_chemical_formula_sum            'C22 H18 N4 O8'
_chemical_formula_weight         466.4
_chemical_name_systematic
;
3-Nitrophenol--4,4'-bipyridyl <i>N</i>,<i>N</i>'-dioxide (2/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.700(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5167(14)
_cell_length_b                   5.9729(13)
_cell_length_c                   18.2602(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      19.63
_cell_measurement_theta_min      17.24
_cell_volume                     1104.2(3)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material  'PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_av_sigmaI/netI    0.030
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2052
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.129
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.087
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.1527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.109
_refine_ls_wR_factor_ref         0.130
_reflns_number_gt                1243
_reflns_number_total             1937
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3235.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017754
_cod_database_fobs_code          2017754