A second monoclinic polymorph of (<i>E</i>)-phenyl(pyridin-2-yl)methanone oxime
Rodríguez-Mora, Monserrath I.; Reyes-Martínez, Reyna; Flores-Alamo, Marcos; García, Juventino J.; Morales-Morales, David; Acta Crystallographica Section E 69 (2013) o310–; doi:10.1107/S1600536813002377

data_2237434
_publ_section_title
;
 A second monoclinic polymorph of (<i>E</i>)-phenyl(pyridin-2-yl)methanone
 oxime
;
_journal_coeditor_code           ZJ2100
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o310
_journal_paper_doi               10.1107/S1600536813002377
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C12 H10 N2 O1'
_chemical_formula_moiety         'C12 H10 N2 O1'
_chemical_formula_sum            'C12 H10 N2 O'
_chemical_formula_weight         198.22
_chemical_name_systematic
;
(<i>E</i>)-Phenyl(pyridin-2-yl)methanone oxime
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.743(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6732(4)
_cell_length_b                   23.257(2)
_cell_length_c                   7.4516(5)
_cell_measurement_reflns_used    1437
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25.9911
_cell_measurement_theta_min      3.4971
_cell_volume                     974.21(13)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur (Atlas, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4256
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         3.5
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2011), based on expressions derived by Clark &
Reid
(1995)]
;
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamina
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.5481
_exptl_crystal_size_mid          0.3144
_exptl_crystal_size_min          0.0618
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1918
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.3722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                1559
_reflns_number_total             1918
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zj2100.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C12 H10 N2 O1'
_cod_database_code               2237434
_cod_database_fobs_code          2237434