Le ligand neutre bis(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tétraméthylsélénophosphoramidoyl)méthylamine
Alouani, Khaled; Guesmi, Abderrahmen; Driss, Ahmed; Acta Crystallographica Section E 63 (2007) o2972–o2972; doi:10.1107/S1600536807022970

data_2213669
_publ_section_title
;Le ligand neutre
 bis(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-t\'etram\'ethyls\'el\'enophosphoramidoyl)m\'ethylamine
;
_journal_coeditor_code           BH2099
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2972
_journal_page_last               o2972
_journal_paper_doi               10.1107/S1600536807022970
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H27 N5 P2 Se2'
_chemical_formula_moiety         'C9 H27 N5 P2 Se2'
_chemical_formula_sum            'C9 H27 N5 P2 Se2'
_chemical_formula_weight         425.22
_chemical_name_common            C9H27N5P2Se2
_chemical_name_systematic
;
bis(N,N,N',N'-tetramethylselenophosphoramidoyl)methylamine
;
_space_group_IT_number           14
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.68(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.525(4)
_cell_length_b                   11.202(6)
_cell_length_c                   12.908(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.91
_cell_measurement_theta_min      11.40
_cell_volume                     1658.3(13)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Duisenberg, 1992)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3163
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.645
_exptl_absorpt_correction_T_max  0.498
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.195
_refine_diff_density_min         -0.754
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0665
_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^)+(0.1128P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1930
_reflns_number_gt                1584
_reflns_number_total             3007
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2099.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213669
_cod_database_fobs_code          2213669