Crystal structure of (<i>Z</i>)-<i>N</i>-benzyl-idene-1-phenyl-methanamine oxide hydrogen peroxide monosolvate.
Churakov, Andrei V.; Prikhodchenko, Petr V.; Medvedev, Alexander G.; Mikhaylov, Alexey A.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1666–1669; doi:10.1107/S2056989017014499

data_2311469
_publ_section_title
;
 Crystal structure of
 (<i>Z</i>)-<i>N</i>-benzyl-idene-1-phenyl-methanamine oxide hydrogen
 peroxide monosolvate.
;
_journal_coeditor_code           ZS2391
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1666
_journal_page_last               1669
_journal_paper_doi               10.1107/S2056989017014499
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C14 H13 N O , H2 O2'
_chemical_formula_moiety         'C14 H13 N O , H2 O2'
_chemical_formula_sum            'C14 H15 N O3'
_chemical_formula_weight         245.27
_chemical_name_common
;
Benzyl(benzylidene)azane oxide peroxosolvate
;
_chemical_name_systematic
;
(<i>Z</i>)-<i>N</i>-Benzylidene-1-phenylmethanamine oxide
hydrogen peroxide monosolvate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.598(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.802(15)
_cell_length_b                   4.597(3)
_cell_length_c                   12.742(9)
_cell_measurement_reflns_used    737
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.911
_cell_measurement_theta_min      3.226
_cell_volume                     1265.8(15)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2008)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2008
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       \w
_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  0.1084
_diffrn_reflns_av_sigmaI/netI    0.1195
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7458
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9964
_exptl_absorpt_correction_T_min  0.9646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.259
_refine_ls_extinction_coef       0.034(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2227
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1624
_refine_ls_R_factor_gt           0.0766
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.2182
_reflns_number_gt                1113
_reflns_number_total             2227
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2391sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1265.8(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311469