<i>N</i>-(Diphenylphosphinoyl)hydroxylamine
Blatch, Alexandrea J.; Howard, Judith A. K.; Probert, Michael R.; Whiting, Andrew; Acta Crystallographica Section E 62 (2006) o5343–o5345; doi:10.1107/S1600536806044862

data_2211121
_publ_section_title
;
 <i>N</i>-(Diphenylphosphinoyl)hydroxylamine
;
_journal_coeditor_code           LH2221
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5343
_journal_page_last               o5345
_journal_paper_doi               10.1107/S1600536806044862
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C12 H12 N O2 P'
_chemical_formula_moiety         'C12 H12 N O2 P'
_chemical_formula_sum            'C12 H12 N O2 P'
_chemical_formula_weight         233.20
_chemical_melting_point          402.8(19)
_chemical_name_systematic
;
N-(diphenylphosphinoyl)hydroxylamine
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5195(9)
_cell_length_b                   5.7511(6)
_cell_length_c                   11.9580(10)
_cell_measurement_reflns_used    2257
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      2.49
_cell_volume                     565.08(10)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD 6 K 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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5264
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.305
_refine_ls_abs_structure_details 'Flack (1983), with 1314 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.12(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3112
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0525P)^2^+0.1713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                2826
_reflns_number_total             3112
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2221.cif
_cod_data_source_block           I
_cod_original_cell_volume        565.10(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2211121
_cod_database_fobs_code          2211121