Degradation of CYANEX 301 in Contact with Nitric Acid Media
Marc, Philippe; Custelcean, Radu; Groenewold, Gary S.; Klaehn, John R.; Peterman, Dean R.; Delmau, Lætitia H.; Industrial & Engineering Chemistry Research 51 (2012) 13238–; doi:10.1021/ie300757r

data_1508509
_publ_section_title
;
 Degradation of CYANEX 301 in Contact with Nitric Acid Media
;
_journal_issue                   40
_journal_name_full
'Industrial &amp; Engineering Chemistry Research'
_journal_page_first              13238
_journal_paper_doi               10.1021/ie300757r
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C16 H35 P S2'
_chemical_formula_weight         322.53
_chemical_name_common            Cyanex-301
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.089(2)
_cell_angle_beta                 82.148(2)
_cell_angle_gamma                89.399(2)
_cell_formula_units_Z            4
_cell_length_a                   11.8398(12)
_cell_length_b                   12.0290(12)
_cell_length_c                   14.8387(15)
_cell_measurement_temperature    173(2)
_cell_volume                     2022.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25477
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  0.9739
_exptl_absorpt_correction_T_min  0.8926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         10021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0918P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                7127
_reflns_number_total             10021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ie300757r_si_003.cif
_cod_data_source_block           c:\frames\383\work\383s
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1508509