Pyridine-4-carboxamidoxime <i>N</i>-oxide
Padgett, Clifford W.; Sheriff, Kirkland; Lynch, Will E.; IUCrData 5 (2020) x201335–; doi:10.1107/S2414314620013358

data_1559332
_publ_section_title
;
 Pyridine-4-carboxamidoxime <i>N</i>-oxide
;
_journal_coeditor_code           BH4056
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x201335
_journal_paper_doi               10.1107/S2414314620013358
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C6 H7 N3 O2'
_chemical_formula_moiety         'C6 H7 N3 O2'
_chemical_formula_sum            'C6 H7 N3 O2'
_chemical_formula_weight         153.15
_chemical_name_common
;
Pyridine-4-carboxamidoxime <i>N</i>-oxide
;
_chemical_name_systematic
;
(<i>Z</i>)-4-(<i>N</i>'-Hydroxycarbamimidoyl)pyridine <i>N</i>-oxide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.841(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4130(8)
_cell_length_b                   9.2858(7)
_cell_length_c                   10.1238(10)
_cell_measurement_reflns_used    3017
_cell_measurement_temperature    170
_cell_measurement_theta_max      32.6060
_cell_measurement_theta_min      2.1070
_cell_volume                     679.45(12)
_computing_cell_refinement
;
CrysAlis Pro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis Pro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis Pro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      170
_diffrn_detector                 'Rigaku XtaLAB area detector'
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.818
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            'clear dark colourless'
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.145
_refine_ls_extinction_coef       0.007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/1 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1238
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      4.648
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+0.2172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                961
_reflns_number_total             1238
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4056sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        679.45(11)
_cod_database_code               1559332
_cod_database_fobs_code          1559332
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.977
_shelx_hkl_checksum              29912
_shelx_res_checksum              90588