Synthesis and Characterization of HN(SPiPr2)(SePPh2) and [Te{N(SPiPr2)(SePPh2)}2]
Perumal Sekar; James A. Ibers; Inorganic Chemistry 42 (2003) 6294–6299; doi:10.1021/ic030194u

data_4314320
_publ_section_title
;
 Synthesis and Characterization of HN(SPiPr2)(SePPh2) and
 [Te{N(SPiPr2)(SePPh2)}2]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6294
_journal_page_last               6299
_journal_paper_doi               10.1021/ic030194u
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C36 H48 N2 P4 S2 Se2 Te'
_chemical_formula_weight         982.28
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.6960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7931(5)
_cell_length_b                   17.1830(10)
_cell_length_c                   14.1026(9)
_cell_measurement_temperature    153(2)
_cell_volume                     2061.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23813
_diffrn_reflns_theta_full        28.93
_diffrn_reflns_theta_max         28.93
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    2.772
_exptl_absorpt_correction_T_max  0.8345
_exptl_absorpt_correction_T_min  0.6838
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.078
_refine_diff_density_max         2.516
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         5057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.283
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
  [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
    [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0400P)^2^+0.0000sin\q/\l]
  where P = 1.00000Fo^2^ + 0.00000Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                4135
_reflns_number_total             5057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030194u_3.cif
_cod_data_source_block           Te[N(SPiPr2)(SePPh2)]2
_cod_database_code               4314320