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_4314318
_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            'C18 H25 N P2 S Se'
_chemical_formula_weight         428.35
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.9560(6)
_cell_length_b                   17.9053(10)
_cell_length_c                   22.4156(13)
_cell_measurement_temperature    153(2)
_cell_volume                     3995.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_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  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            45560
_diffrn_reflns_theta_full        28.95
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    2.143
_exptl_absorpt_correction_T_max  0.8609
_exptl_absorpt_correction_T_min  0.6317
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.535
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.469
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         5025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.469
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0448
_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
  [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
    [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0500P)^2^+0.0000sin\q/\l]
  where P = 1.00000Fo^2^ + 0.00000Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                3581
_reflns_number_total             5025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030194u_1.cif
_cod_data_source_block           HN(SPiPr2)(SePPh2)
_cod_database_code               4314318