Synthesis of gold(i) fluoroalkyl and fluoroalkenyl-substituted phosphine complexes and factors affecting their crystal packing.
Barnes, Nicholas A.; Brisdon, Alan K.; William Brown, F. R.; Cross, Wendy I.; Crossley, Ian R.; Fish, Cheryl; Herbert, Christopher J.; Pritchard, Robin G.; Warren, John E.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1743–1750; doi:10.1039/c0dt01014f

data_7014631
_publ_section_title
;
 Synthesis of gold(i) fluoroalkyl and fluoroalkenyl-substituted
 phosphine complexes and factors affecting their crystal packing.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1743
_journal_page_last               1750
_journal_paper_doi               10.1039/c0dt01014f
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C4 H10 O3 S1'
_chemical_formula_structural     'C4 H10 S1 O3'
_chemical_formula_sum            'C4 H10 O3 S'
_chemical_formula_weight         138.18
_chemical_name_systematic
;
thiodiethanol-S-oxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2001-10-24T17:30:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.964(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0805(4)
_cell_length_b                   4.7871(2)
_cell_length_c                   12.3153(5)
_cell_measurement_reflns_used    5380
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     633.94(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.657538E-1
_diffrn_orient_matrix_UB_12      0.142509
_diffrn_orient_matrix_UB_13      -0.293909E-1
_diffrn_orient_matrix_UB_21      0.297866E-1
_diffrn_orient_matrix_UB_22      0.113561
_diffrn_orient_matrix_UB_23      0.69463E-1
_diffrn_orient_matrix_UB_31      0.586315E-1
_diffrn_orient_matrix_UB_32      0.102137
_diffrn_orient_matrix_UB_33      -0.362239E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7272
_diffrn_reflns_reduction_process
;
Scaled and merged with SORTAV
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.41
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.43
_exptl_absorpt_correction_T_max  0.9383
_exptl_absorpt_correction_T_min  0.9383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.03
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+0.1181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                1279
_reflns_number_total             1563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01014F.TXT
_cod_data_source_block           SO
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7014631