Influence of Terminal Carboxyl Groups on the Structure and Reactivity of Functionalized m-Carboranethiolate Self-Assembled Monolayers
Goronzy, Dominic P.; Staněk, Jan; Avery, Erin; Guo, Han; Bastl, Zdeněk; Dušek, Michal; Gallup, Nathan M.; Gün, Saliha; Kučeráková, Monika; Levandowski, Brian J.; Macháček, Jan; Šícha, Václav; Thomas, John C.; Yavuz, Adem; Houk, K. N.; Danışman, Mehmet Fatih; Mete, Ersen; Alexandrova, Anastassia N.; Baše, Tomáš; Weiss, Paul S.; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c02722

data_4003641
_publ_section_title
;
 Influence of Terminal Carboxyl Groups on the Structure and Reactivity of
 Functionalized m-Carboranethiolate Self-Assembled Monolayers
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c02722
_journal_year                    2020
_chemical_formula_moiety         'C6 H24 B20 O4 S2'
_chemical_formula_sum            'C6 H24 B20 O4 S2'
_chemical_formula_weight         440.6
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 119.7080(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.2102(4)
_cell_length_b                   6.90160(10)
_cell_length_c                   23.2398(5)
_cell_measurement_reflns_used    22186
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      66.94
_cell_measurement_theta_min      4.37
_cell_volume                     4487.21(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.31a (Agilent, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.31a (Agilent, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.31a (Agilent, 2015)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1783
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, 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  0.0313
_diffrn_reflns_av_unetI/netI     0.013
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35917
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        66.9
_diffrn_reflns_theta_max         66.9
_diffrn_reflns_theta_min         3.93
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.236
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.31a (Agilent, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.3043
_exptl_crystal_description       'polygon shape'
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.8317
_exptl_crystal_size_mid          0.0949
_exptl_crystal_size_min          0.0657
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.34
_refine_ls_goodness_of_fit_ref   2.29
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    24
_refine_ls_number_parameters     348
_refine_ls_number_reflns         3932
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.0367
_refine_ls_shift/su_mean         0.0024
_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          0.1149
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                3644
_reflns_number_total             3932
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm0c02722_si_003.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
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_cod_database_code               4003641