Self-Assembledp-Carborane Analogue ofp-Mercaptobenzoic Acid on Au{111}
Thomas, John C.; Boldog, Ishtvan; Auluck, Harsharn S.; Bereciartua, Pablo J.; Dušek, Michal; Macháček, Jan; Bastl, Zdeněk; Weiss, Paul S.; Baše, Tomáš; Chemistry of Materials 27 (2015) 5425–; doi:10.1021/acs.chemmater.5b02263

data_4002450
_publ_section_title
;
 Self-Assembledp-Carborane Analogue ofp-Mercaptobenzoic Acid on Au{111}
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5425
_journal_paper_doi               10.1021/acs.chemmater.5b02263
_journal_volume                  27
_journal_year                    2015
_chemical_formula_sum            'C3 H12 B10 O2 S'
_chemical_formula_weight         220.3
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.537(5)
_cell_angle_beta                 84.127(4)
_cell_angle_gamma                62.494(5)
_cell_formula_units_Z            2
_cell_length_a                   6.6353(3)
_cell_length_b                   7.1464(4)
_cell_length_c                   13.7788(7)
_cell_measurement_reflns_used    4188
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      66.65
_cell_measurement_theta_min      7.28
_cell_volume                     569.75(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    Diamond
_computing_structure_refinement  Jana2006
_computing_structure_solution
;
Superflip, version February 2014
;
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3742
_diffrn_reflns_theta_full        66.97
_diffrn_reflns_theta_max         66.97
_diffrn_reflns_theta_min         3.26
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.201
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.2841
_exptl_crystal_description
;
;
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.54
_refine_ls_goodness_of_fit_ref   1.48
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    13
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3742
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.0131
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                2670
_reflns_number_total             3742
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm5b02263_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4002450.cif.
;
_cod_original_formula_sum        'C3 H12 B10 O2 S1'
_cod_database_code               4002450