4-(4-Nitrobenzyl)pyridinium 5-nitrosalicylate
Smith, Graham; Wermuth, Urs D.; Acta Crystallographica Section E 66 (2010) o1173–; doi:10.1107/S1600536810014698

data_2225957
_publ_section_title
;
 4-(4-Nitrobenzyl)pyridinium 5-nitrosalicylate
;
_journal_coeditor_code           PV2273
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1173
_journal_paper_doi               10.1107/S1600536810014698
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H11 N2 O2 +, C7 H4 N O5 -'
_chemical_formula_moiety         'C12 H11 N2 O2 +, C7 H4 N O5 -'
_chemical_formula_sum            'C19 H15 N3 O7'
_chemical_formula_weight         397.34
_chemical_melting_point_gt       416
_chemical_melting_point_lt       417
_chemical_name_systematic
;
4-(4-Nitrobenzyl)pyridinium 5-nitrosalicylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                65.160(6)
_cell_angle_beta                 88.286(5)
_cell_angle_gamma                70.553(6)
_cell_formula_units_Z            2
_cell_length_a                   8.3287(5)
_cell_length_b                   10.8219(7)
_cell_length_c                   11.3896(8)
_cell_measurement_reflns_used    5316
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      3.47
_cell_volume                     871.17(12)
_computing_cell_refinement
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2009)'
_computing_data_collection
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2009)'
_computing_data_reduction
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2009)'
_computing_molecular_graphics    '<i>PLATON</i> (Spek, 2009)'
_computing_publication_material  '<i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement
'<i>SHELXL97</i> (Sheldrick, 2008) within <i>WinGX</i> (Farrugia, 1999)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Diffraction Gemini-S CCD-detector diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10797
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0545P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                2615
_reflns_number_total             3419
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2273.cif
_cod_data_source_block           I
_cod_database_code               2225957
_cod_database_fobs_code          2225957