1-Methyl-3,5-diphenyl-1<i>H</i>-1,2,4-diazaphosphole
Duan, Lian; Ma, Fengle; Zheng, Wenjun; IUCrData 1 (2016) x160083–; doi:10.1107/S2414314616000833

data_1542480
_publ_section_title
;
 1-Methyl-3,5-diphenyl-1<i>H</i>-1,2,4-diazaphosphole
;
_journal_coeditor_code           ZS2358
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x160083
_journal_paper_doi               10.1107/S2414314616000833
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C15 H13 N2 P'
_chemical_formula_moiety         'C15 H13 N2 P'
_chemical_formula_sum            'C15 H13 N2 P'
_chemical_formula_weight         252.24
_chemical_melting_point_lt       381
_chemical_name_systematic
;
1-Methyl-3,5-diphenyl-1<i>H</i>-1,2,4-diazaphosphole
;
_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
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.472(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2774(7)
_cell_length_b                   7.4256(5)
_cell_length_c                   17.4094(11)
_cell_measurement_reflns_used    1740
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      3.0
_cell_volume                     1327.38(15)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlisPRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlisPRO (Agilent, 2012)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009),
PLATON (Spek, 2009)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SUPERFLIP  (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Agilent SuperNova CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5468
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         28.842
_diffrn_reflns_theta_min         2.980
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  0.9384
_exptl_absorpt_correction_T_min  0.9096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                1740
_reflns_number_total             3046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zs2358sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542480.cif.'
_cod_database_code               1542480
_cod_database_fobs_code          1542480
_shelx_hkl_checksum              78478
_shelx_res_checksum              97890
_shelxl_version_number           201.4