Decaborane Thiols as Building Blocks for Self-Assembled Monolayers on Metal Surfaces
Jonathan Bould; Jan Macháček; Michael G. S. Londesborough; Ramón Macías; John D. Kennedy; Zdeněk Bastl; Patrick Rupper; Tomáš Baše; Inorganic Chemistry 51 (2012) 1685–1694; doi:10.1021/ic202000b

data_4328193
_publ_contact_author_address
;
Institute of Inorganic Chemistry
Academy of Sciences of the Czech Republic, vvi
Husinec-250 68 Rez, CP 1001, Czech Republic
;
_publ_contact_author_email       jbould@gmail.com
_publ_contact_author_name
;
J. Bould
;
_publ_contact_author_phone       '+420 266 17 3105'
_publ_section_title
;
 Decaborane Thiols as Building Blocks for Self-Assembled Monolayers on
 Metal Surfaces
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1685
_journal_page_last               1694
_journal_paper_doi               10.1021/ic202000b
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C16 H34 B10 P2 Pt S'
_chemical_formula_sum            'C16 H34 B10 P2 Pt S'
_chemical_formula_weight         623.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.931(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2839(11)
_cell_length_b                   18.928(2)
_cell_length_c                   13.9112(16)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.28
_cell_volume                     2675.0(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
 ORTEP3 for Windows (Farrugia, 1997) 
 XSeed (Barbour, 2001)
;
_computing_publication_material  'WC (Thornton-Pett, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean
;
120 microns
;
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type
;
Mach3 kappa-type 4-circle goniostat.
;
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_detector       'ApexII camera'
_diffrn_radiation_monochromator
;
graphite model mounted in "parallel" mode
;
_diffrn_radiation_source
;
Bruker Nonius FR591 rotating anode generator
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44572
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.82
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.446
_exptl_absorpt_correction_T_max  0.6698
_exptl_absorpt_correction_T_min  0.3108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
See Sheldrick, G. M. (2002). SADABS. Version 
2.03. University of Gottingen, Germany.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.603
_refine_diff_density_min         -1.914
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         6536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0408
_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+16.0515*P+(0.0247P)^2^+0.0000sin\q/\l] 
 where P = 0.00000Fo^2^ + 1.00000Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                4854
_reflns_number_total             6536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202000b_si_002_5.cif
_cod_data_source_block           compound4_jb514g
_cod_original_cell_volume        2675.1(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4328193