Evidence for a SN2-type pathway in the exchange of phosphines at a [PhSe]+ centre.
Forfar, Laura C.; Green, Michael; Haddow, Mairi F.; Hussein, Sharifa; Lynam, Jason M.; Slattery, John M.; Russell, Christopher A.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 110–118; doi:10.1039/c4dt02253j

data_7032816
_publ_section_title
;
 Evidence for a SN2-type pathway in the exchange of phosphines at a
 [PhSe]+ centre.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              110
_journal_page_last               118
_journal_paper_doi               10.1039/c4dt02253j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C18 H32 P S, F6 Sb'
_chemical_formula_sum            'C18 H32 F6 P S Sb'
_chemical_formula_weight         547.22
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-03-27
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.12 svn.r2899 for OlexSys, GUI svn.r4796)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2990(6)
_cell_length_b                   17.4242(13)
_cell_length_c                   15.3765(12)
_cell_measurement_reflns_used    1844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.34
_cell_volume                     2223.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13811
_diffrn_reflns_theta_full        29.52
_diffrn_reflns_theta_max         29.52
_diffrn_reflns_theta_min         2.34
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.266
_refine_diff_density_max         2.188
_refine_diff_density_min         -3.787
_refine_diff_density_rms         0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3205
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.1729
_refine_ls_R_factor_gt           0.1274
_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^)+(0.0000P)^2^+105.0073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2614
_refine_ls_wR_factor_ref         0.2782
_reflns_number_gt                2067
_reflns_number_total             3205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02253j2.cif
_cod_data_source_block           pbcm1
_cod_depositor_comments
'Adding full bibliography for 7032814--7032817.cif.'
_cod_database_code               7032816
_olex2_refinement_description
;
1. Others
 Fixed Sof: S1(0.5) C30(0.5) H30(0.5) C31(0.5) H31(0.5) C32(0.5) H32(0.5)
 C33(0.5) H33(0.5) C34(0.5) H34(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C8(0.5) C9(0.5)
 H9A(0.5) H9B(0.5) H9C(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C11(0.5)
 H11A(0.5) H11B(0.5) H11C(0.5) C12(0.5) C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5)
 C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5)
 Fixed U12: Sb1(0)
 Fixed U13: P1(0) C1(0) C5(0) C6(0) Sb1(0)
 Fixed U23: P1(0) C1(0) C5(0) C6(0)
 Fixed Uiso: H30(0.027) H31(0.027) H32(0.033) H33(0.035) H34(0.038) H6A(0.103)
 H6B(0.103) H6C(0.103) H7A(0.06) H7B(0.06) H7C(0.06) H9A(0.035) H9B(0.035)
 H9C(0.035) H10A(0.02) H10B(0.02) H10C(0.02) H11A(0.041) H11B(0.041)
 H11C(0.041) H13A(0.031) H13B(0.031) H13C(0.031) H14A(0.032) H14B(0.032)
 H14C(0.032) H15A(0.043) H15B(0.043) H15C(0.043)
 Fixed X: H30(1.0724) H31(1.3337) H32(1.492) H33(1.389) H34(1.1278)
 H6A(0.9187) H6B(0.9397) H6C(1.0909) H7A(1.2266) H7B(1.0716) H7C(1.1808)
 H9A(0.565) H9B(0.675) H9C(0.5088) H10A(0.5231) H10B(0.628) H10C(0.4863)
 H11A(0.8541) H11B(0.8329) H11C(0.696) H13A(0.5271) H13B(0.5737) H13C(0.5082)
 H14A(0.6649) H14B(0.851) H14C(0.7144) H15A(0.9254) H15B(0.8945) H15C(0.7691)
 Fixed Y: H30(-0.1352) H31(-0.184) H32(-0.2057) H33(-0.1786) H34(-0.1299)
 H6A(0.178) H6B(0.1803) H6C(0.1968) H7A(0.0987) H7B(0.0652) H7C(0.0098)
 H9A(0.1458) H9B(0.1554) H9C(0.1091) H10A(-0.033) H10B(-0.0661) H10C(-0.006)
 H11A(0.0102) H11B(0.1015) H11C(0.0489) H13A(0.0083) H13B(-0.0524) H13C(0.0308)
 H14A(0.146) H14B(0.1402) H14C(0.1195) H15A(0.0162) H15B(-0.0587) H15C(-0.0356)
 Sb1(0.25)
 Fixed Z: P1(0.25) C1(0.25) H30(0.3823) H31(0.3971) H32(0.2736) H33(0.1353)
 H34(0.1205) C5(0.25) C6(0.25) H6A(0.2984) H6B(0.1949) H6C(0.2567) H7A(0.1666)
 H7B(0.1177) H7C(0.1761) H9A(0.1281) H9B(0.2129) H9C(0.2186) H10A(0.2048)
 H10B(0.1259) H10C(0.1073) H11A(0.063) H11B(0.0655) H11C(0.0228) H13A(0.4185)
 H13B(0.3446) H13C(0.3181) H14A(0.3557) H14B(0.3822) H14C(0.4517) H15A(0.4536)
 H15B(0.3957) H15C(0.4702) Sb1(0)
;
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS-1997 (Sheldrick, 2008)'