#------------------------------------------------------------------------------
#$Date: 2020-07-28 01:16:43 +0300 (Tue, 28 Jul 2020) $
#$Revision: 254602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/36/4003640.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4003640
loop_
_publ_author_name
'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.'
_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         'C3 H12 B10 O2 S1'
_chemical_formula_sum            'C3 H12 B10 O2 S'
_chemical_formula_weight         220.3
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 93.449(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8784(5)
_cell_length_b                   13.2904(10)
_cell_length_c                   11.1831(9)
_cell_measurement_reflns_used    1710
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      66.81
_cell_measurement_theta_min      5.16
_cell_volume                     1168.83(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      120.01
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1783
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω 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  0.031
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3661
_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        65.59
_diffrn_reflns_theta_max         66.7
_diffrn_reflns_theta_min         5.17
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.146
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.76
_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            transparent
_exptl_crystal_density_diffrn    1.2518
_exptl_crystal_description       'polygon shape'
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.29
_refine_ls_goodness_of_fit_ref   1.22
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    12
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2009
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.0243
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.0016I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                1598
_reflns_number_total             2009
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            cm0c02722_si_002.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 
;
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_original_formula_sum        'C3 H12 B10 O2 S1'
_cod_database_code               4003640
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.67502(6) 0.05252(4) 0.11876(5) Uani 0.02741(17) 4 1 d . . .
O1 O 0.21474(16) 0.03939(10) 0.50237(12) Uani 0.0206(4) 4 1 d . . .
O2 O -0.00393(15) 0.05985(11) 0.36742(13) Uani 0.0239(4) 4 1 d . . .
C1 C 0.1446(2) 0.07301(13) 0.40292(17) Uani 0.0153(5) 4 1 d . . .
C2 C 0.2653(2) 0.13233(13) 0.32953(16) Uani 0.0152(5) 4 1 d . . .
B10 C 0.5253(2) 0.12819(14) 0.19355(17) Uani 0.0181(5) 4 1 d . . .
B1 B 0.3263(2) 0.07890(15) 0.20130(19) Uani 0.0156(6) 4 1 d . . .
B2 B 0.3627(3) 0.18101(17) 0.1047(2) Uani 0.0199(6) 4 1 d . . .
B3 B 0.3102(3) 0.29386(16) 0.1794(2) Uani 0.0229(7) 4 1 d . . .
B4 B 0.4697(2) 0.09145(16) 0.33159(19) Uani 0.0168(6) 4 1 d . . .
B11 B 0.5256(3) 0.25734(17) 0.1749(2) Uani 0.0225(7) 4 1 d . . .
B5 B 0.4518(3) 0.30639(17) 0.3096(2) Uani 0.0235(7) 4 1 d . . .
B6 B 0.5930(3) 0.20129(17) 0.3142(2) Uani 0.0212(6) 4 1 d . . .
B7 B 0.1876(3) 0.18312(16) 0.19601(19) Uani 0.0185(6) 4 1 d . . .
B8 B 0.2425(3) 0.26067(16) 0.3231(2) Uani 0.0208(6) 4 1 d . . .
B9 B 0.4182(3) 0.20375(17) 0.4066(2) Uani 0.0203(6) 4 1 d . . .
H1b7 H 0.0591(12) 0.1708(16) 0.1644(19) Uiso 0.0222 4 1 d . . .
H1b8 H 0.143(2) 0.2928(15) 0.3707(18) Uiso 0.025 4 1 d . . .
H1b1 H 0.296(2) 0.0038(7) 0.1750(19) Uiso 0.0187 4 1 d . . .
H1b6 H 0.7221(13) 0.2002(16) 0.3483(19) Uiso 0.0254 4 1 d . . .
H1b4 H 0.510(2) 0.0238(10) 0.3758(18) Uiso 0.0202 4 1 d . . .
H1b2 H 0.356(3) 0.1689(16) 0.0104(7) Uiso 0.0239 4 1 d . . .
H1b5 H 0.489(3) 0.3784(9) 0.343(2) Uiso 0.0282 4 1 d . . .
H1b9 H 0.422(3) 0.2012(16) 0.5019(7) Uiso 0.0243 4 1 d . . .
H1s1 H 0.798(3) 0.0616(16) 0.194(2) Uiso 0.0329 4 1 d . . .
H1b3 H 0.260(2) 0.3548(11) 0.1264(18) Uiso 0.0275 4 1 d . . .
H1o1 H 0.148(3) 0.0093(18) 0.537(2) Uiso 0.0247 4 1 d . . .
H1b11 H 0.619(2) 0.2870(15) 0.1195(18) Uiso 0.027 4 1 d . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
B 0.0090 0.0039 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
S 0.3331 0.5567 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 O1 H1o1 . . . 109.9(17) ?
O1 C1 O2 . . . 125.47(17) ?
O1 C1 C2 . . . 113.38(14) ?
O2 C1 C2 . . . 121.15(16) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 H1s1 . . 1.25(2) ?
O1 C1 . . 1.292(2) ?
O1 H1o1 . . 0.78(2) ?
O2 C1 . . 1.225(2) ?
C1 C2 . . 1.514(2) ?
B1 H1b1 . . 1.065(12) ?
B2 H1b2 . . 1.065(9) ?
B3 H1b3 . . 1.065(17) ?
B4 H1b4 . . 1.065(15) ?
B11 H1b11 . . 1.065(19) ?
B5 H1b5 . . 1.065(14) ?
B6 H1b6 . . 1.065(11) ?
B7 H1b7 . . 1.065(11) ?
B8 H1b8 . . 1.065(18) ?
B9 H1b9 . . 1.065(8) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
S1 H1s1 O2 . . 1_655 1.25(2) 2.42(2) 3.6461(15) 167.7(17) ?
O1 H1o1 O2 . . 3_556 0.78(2) 1.85(2) 2.6285(19) 175(2) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
B1 . H1b1 . 1 0.001
B8 . H1b8 . 1 0.001
B7 . H1b7 . 1 0.001
B6 . H1b6 . 1 0.001
B4 . H1b4 . 1 0.001
B2 . H1b2 . 1 0.001
B3 . H1b3 . 1 0.001
B5 . H1b5 . 1 0.001
B9 . H1b9 . 1 0.001
B11 . H1b11 . 1 0.001
loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_jana_cell_twin_matrix_id
_jana_cell_twin_volume_fraction
_jana_cell_twin_matrix_1_1
_jana_cell_twin_matrix_1_2
_jana_cell_twin_matrix_1_3
_jana_cell_twin_matrix_2_1
_jana_cell_twin_matrix_2_2
_jana_cell_twin_matrix_2_3
_jana_cell_twin_matrix_3_1
_jana_cell_twin_matrix_3_2
_jana_cell_twin_matrix_3_3
? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_c_label
_jana_atom_site_adp_c_type_symbol
_jana_atom_site_adp_c_111
_jana_atom_site_adp_c_112
_jana_atom_site_adp_c_113
_jana_atom_site_adp_c_122
_jana_atom_site_adp_c_123
_jana_atom_site_adp_c_133
_jana_atom_site_adp_c_222
_jana_atom_site_adp_c_223
_jana_atom_site_adp_c_233
_jana_atom_site_adp_c_333
? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_d_label
_jana_atom_site_adp_d_type_symbol
_jana_atom_site_adp_d_1111
_jana_atom_site_adp_d_1112
_jana_atom_site_adp_d_1113
_jana_atom_site_adp_d_1122
_jana_atom_site_adp_d_1123
_jana_atom_site_adp_d_1133
_jana_atom_site_adp_d_1222
_jana_atom_site_adp_d_1223
_jana_atom_site_adp_d_1233
_jana_atom_site_adp_d_1333
_jana_atom_site_adp_d_2222
_jana_atom_site_adp_d_2223
_jana_atom_site_adp_d_2233
_jana_atom_site_adp_d_2333
_jana_atom_site_adp_d_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_e_label
_jana_atom_site_adp_e_type_symbol
_jana_atom_site_adp_e_11111
_jana_atom_site_adp_e_11112
_jana_atom_site_adp_e_11113
_jana_atom_site_adp_e_11122
_jana_atom_site_adp_e_11123
_jana_atom_site_adp_e_11133
_jana_atom_site_adp_e_11222
_jana_atom_site_adp_e_11223
_jana_atom_site_adp_e_11233
_jana_atom_site_adp_e_11333
_jana_atom_site_adp_e_12222
_jana_atom_site_adp_e_12223
_jana_atom_site_adp_e_12233
_jana_atom_site_adp_e_12333
_jana_atom_site_adp_e_13333
_jana_atom_site_adp_e_22222
_jana_atom_site_adp_e_22223
_jana_atom_site_adp_e_22233
_jana_atom_site_adp_e_22333
_jana_atom_site_adp_e_23333
_jana_atom_site_adp_e_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_f_label
_jana_atom_site_adp_f_type_symbol
_jana_atom_site_adp_f_111111
_jana_atom_site_adp_f_111112
_jana_atom_site_adp_f_111113
_jana_atom_site_adp_f_111122
_jana_atom_site_adp_f_111123
_jana_atom_site_adp_f_111133
_jana_atom_site_adp_f_111222
_jana_atom_site_adp_f_111223
_jana_atom_site_adp_f_111233
_jana_atom_site_adp_f_111333
_jana_atom_site_adp_f_112222
_jana_atom_site_adp_f_112223
_jana_atom_site_adp_f_112233
_jana_atom_site_adp_f_112333
_jana_atom_site_adp_f_113333
_jana_atom_site_adp_f_122222
_jana_atom_site_adp_f_122223
_jana_atom_site_adp_f_122233
_jana_atom_site_adp_f_122333
_jana_atom_site_adp_f_123333
_jana_atom_site_adp_f_133333
_jana_atom_site_adp_f_222222
_jana_atom_site_adp_f_222223
_jana_atom_site_adp_f_222233
_jana_atom_site_adp_f_222333
_jana_atom_site_adp_f_223333
_jana_atom_site_adp_f_233333
_jana_atom_site_adp_f_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
