#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:34:55 +0100 (jue 07 de nov de 2019) $
#$Revision: 224052 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/11/7701162.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_7701162
loop_
_publ_author_name
'Teerasarunyanon, Ratanakorn'
'Wilkins, Lewis C.'
'Park, Gyeongjin'
'Gabbaï, François P'
_publ_section_title
;
 Synthesis, structure and anion binding properties of
 1,8-bis(dimesitylboryl)anthracene and its monoborylated analog.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14777
_journal_page_last               14782
_journal_paper_doi               10.1039/c9dt03238j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C50 H52 B2'
_chemical_formula_sum            'C50 H52 B2'
_chemical_formula_weight         674.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-08-08 deposited with the CCDC.    2019-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.204(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5053(18)
_cell_length_b                   19.059(2)
_cell_length_c                   15.890(3)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      2.55
_cell_volume                     4315.9(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013) and OLEX2'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex-II CCD'
_diffrn_measurement_method       '/f and /w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27732
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_min         2.552
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.675
_exptl_crystal_size_mid          0.346
_exptl_crystal_size_min          0.312
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         6307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0947P)²+7.1622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1990
_refine_ls_wR_factor_ref         0.2239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4194
_reflns_number_total             6307
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03238j2.cif
_cod_data_source_block           RT092_0m
_cod_depositor_comments
'Adding full bibliography for 7701161--7701162.cif.'
_cod_original_cell_volume        4316.0(11)
_cod_database_code               7701162
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.982
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C12 C 0.07378(15) 0.46107(10) 0.23839(13) 0.0229(4) Uani 1 1 d . . .
C11 C 0.14994(15) 0.49684(10) 0.22515(13) 0.0238(4) Uani 1 1 d . . .
C13 C 0.07332(16) 0.38528(10) 0.23897(14) 0.0256(4) Uani 1 1 d . . .
C15 C 0.21705(17) 0.38188(11) 0.21452(16) 0.0319(5) Uani 1 1 d . . .
H15 H 0.2662 0.3562 0.2073 0.038 Uiso 1 1 calc R U .
C16 C 0.21650(16) 0.45618(11) 0.21072(15) 0.0281(5) Uani 1 1 d . . .
H16 H 0.2642 0.4791 0.1976 0.034 Uiso 1 1 calc R U .
C14 C 0.14762(17) 0.34777(11) 0.22840(15) 0.0315(5) Uani 1 1 d . . .
H14 H 0.1484 0.2980 0.2312 0.038 Uiso 1 1 calc R U .
C21 C 0.21928(14) 0.60605(10) 0.16840(14) 0.0219(4) Uani 1 1 d . . .
C22 C 0.31265(15) 0.62926(11) 0.20396(15) 0.0268(4) Uani 1 1 d . . .
C26 C 0.16899(14) 0.60772(10) 0.07292(13) 0.0230(4) Uani 1 1 d . . .
C23 C 0.35336(16) 0.65275(12) 0.14547(17) 0.0329(5) Uani 1 1 d . . .
H23 H 0.4169 0.6678 0.1707 0.039 Uiso 1 1 calc R U .
C25 C 0.21160(16) 0.63285(11) 0.01636(15) 0.0279(5) Uani 1 1 d . . .
H25 H 0.1763 0.6349 -0.0479 0.033 Uiso 1 1 calc R U .
C24 C 0.30424(17) 0.65491(12) 0.05159(17) 0.0333(5) Uani 1 1 d . . .
C35 C 0.11750(13) 0.74047(11) 0.35186(14) 0.0235(4) Uani 1 1 d . . .
H35 H 0.0972 0.7875 0.3362 0.028 Uiso 1 1 calc R U .
C31 C 0.15910(14) 0.62701(10) 0.30722(13) 0.0216(4) Uani 1 1 d . . .
C36 C 0.13110(13) 0.69791(10) 0.28661(13) 0.0199(4) Uani 1 1 d . . .
C33 C 0.16388(16) 0.64802(12) 0.46055(14) 0.0294(5) Uani 1 1 d . . .
H33 H 0.1763 0.6311 0.5204 0.035 Uiso 1 1 calc R U .
C34 C 0.13269(14) 0.71613(12) 0.43869(14) 0.0270(5) Uani 1 1 d . . .
C32 C 0.17779(16) 0.60334(11) 0.39776(14) 0.0280(5) Uani 1 1 d . . .
B1 B 0.17269(16) 0.57791(12) 0.23392(15) 0.0212(4) Uani 1 1 d . . .
C8 C 0.0000 0.49621(14) 0.2500 0.0220(6) Uani 1 2 d S T P
H8 H 0.0000 0.5461 0.2500 0.026 Uiso 1 2 calc R U P
C7 C 0.0000 0.35026(15) 0.2500 0.0282(6) Uani 1 2 d S T P
H7 H 0.0000 0.3004 0.2500 0.034 Uiso 1 2 calc R U P
C1 C 0.11377(14) 0.73105(10) 0.19507(14) 0.0225(4) Uani 1 1 d . . .
H1A H 0.0734 0.7003 0.1459 0.034 Uiso 1 1 calc R U .
H1B H 0.1737 0.7378 0.1891 0.034 Uiso 1 1 calc R U .
H1C H 0.0829 0.7765 0.1908 0.034 Uiso 1 1 calc R U .
C2AA C 0.11625(17) 0.76273(14) 0.50787(16) 0.0365(5) Uani 1 1 d . . .
H2AA H 0.0946 0.8089 0.4806 0.055 Uiso 1 1 calc R U .
H2AB H 0.1750 0.7680 0.5619 0.055 Uiso 1 1 calc R U .
H2AC H 0.0685 0.7415 0.5259 0.055 Uiso 1 1 calc R U .
C6 C 0.06808(16) 0.58364(13) 0.02910(16) 0.0328(5) Uani 1 1 d . . .
H6A H 0.0366 0.5932 0.0706 0.049 Uiso 1 1 calc R U .
H6B H 0.0662 0.5332 0.0168 0.049 Uiso 1 1 calc R U .
H6C H 0.0360 0.6090 -0.0285 0.049 Uiso 1 1 calc R U .
C5 C 0.3499(2) 0.68006(16) -0.0113(2) 0.0525(8) Uani 1 1 d . . .
H5A H 0.3600 0.6401 -0.0452 0.079 Uiso 1 1 calc R U .
H5B H 0.4104 0.7020 0.0251 0.079 Uiso 1 1 calc R U .
H5C H 0.3090 0.7144 -0.0546 0.079 Uiso 1 1 calc R U .
C4 C 0.37132(17) 0.62688(15) 0.30553(18) 0.0410(6) Uani 1 1 d . . .
H4A H 0.3780 0.5781 0.3267 0.062 Uiso 1 1 calc R U .
H4B H 0.3406 0.6544 0.3380 0.062 Uiso 1 1 calc R U .
H4C H 0.4335 0.6466 0.3179 0.062 Uiso 1 1 calc R U .
C3 C 0.2169(2) 0.53136(13) 0.43215(17) 0.0496(8) Uani 1 1 d . . .
H3A H 0.2681 0.5207 0.4128 0.074 Uiso 1 1 calc R U .
H3B H 0.1672 0.4962 0.4068 0.074 Uiso 1 1 calc R U .
H3C H 0.2406 0.5305 0.4992 0.074 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C8 C12 C13 118.14(19) . .
C8 C12 C11 123.32(18) . .
C13 C12 C11 118.54(18) . .
C16 C11 C12 117.74(18) . .
C16 C11 B1 114.11(18) . .
C12 C11 B1 127.90(17) . .
C7 C13 C14 121.05(19) . .
C7 C13 C12 119.2(2) . .
C14 C13 C12 119.7(2) . .
C14 C15 C16 119.8(2) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
C11 C16 C15 123.1(2) . .
C11 C16 H16 118.4 . .
C15 C16 H16 118.4 . .
C15 C14 C13 120.91(19) . .
C15 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
C22 C21 C26 118.23(18) . .
C22 C21 B1 120.67(18) . .
C26 C21 B1 121.09(17) . .
C23 C22 C21 120.1(2) . .
C23 C22 C4 119.0(2) . .
C21 C22 C4 120.87(19) . .
C25 C26 C21 120.08(19) . .
C25 C26 C6 118.36(19) . .
C21 C26 C6 121.55(17) . .
C24 C23 C22 122.0(2) . .
C24 C23 H23 119.0 . .
C22 C23 H23 119.0 . .
C24 C25 C26 121.6(2) . .
C24 C25 H25 119.2 . .
C26 C25 H25 119.2 . .
C23 C24 C25 118.00(19) . .
C23 C24 C5 121.3(2) . .
C25 C24 C5 120.7(2) . .
C34 C35 C36 121.94(19) . .
C34 C35 H35 119.0 . .
C36 C35 H35 119.0 . .
C36 C31 C32 117.21(17) . .
C36 C31 B1 120.97(17) . .
C32 C31 B1 121.78(18) . .
C35 C36 C31 120.28(18) . .
C35 C36 C1 116.80(18) . .
C31 C36 C1 122.92(16) . .
C34 C33 C32 122.2(2) . .
C34 C33 H33 118.9 . .
C32 C33 H33 118.9 . .
C33 C34 C35 118.08(18) . .
C33 C34 C2AA 120.8(2) . .
C35 C34 C2AA 121.1(2) . .
C33 C32 C31 120.2(2) . .
C33 C32 C3 116.69(19) . .
C31 C32 C3 123.06(19) . .
C31 B1 C21 121.13(17) . .
C31 B1 C11 123.88(17) . .
C21 B1 C11 114.78(16) . .
C12 C8 C12 122.8(2) 2 .
C12 C8 H8 118.6 2 .
C12 C8 H8 118.6 . .
C13 C7 C13 122.5(3) . 2
C13 C7 H7 118.8 . .
C13 C7 H7 118.8 2 .
C36 C1 H1A 109.5 . .
C36 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C36 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C34 C2AA H2AA 109.5 . .
C34 C2AA H2AB 109.5 . .
H2AA C2AA H2AB 109.5 . .
C34 C2AA H2AC 109.5 . .
H2AA C2AA H2AC 109.5 . .
H2AB C2AA H2AC 109.5 . .
C26 C6 H6A 109.5 . .
C26 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C26 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C24 C5 H5A 109.5 . .
C24 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C24 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C22 C4 H4A 109.5 . .
C22 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C22 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C32 C3 H3A 109.5 . .
C32 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C32 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C12 C8 1.399(2) .
C12 C13 1.445(3) .
C12 C11 1.449(3) .
C11 C16 1.380(3) .
C11 B1 1.579(3) .
C13 C7 1.388(3) .
C13 C14 1.421(3) .
C15 C14 1.348(3) .
C15 C16 1.417(3) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C14 H14 0.9500 .
C21 C22 1.402(3) .
C21 C26 1.407(3) .
C21 B1 1.577(3) .
C22 C23 1.388(3) .
C22 C4 1.509(3) .
C26 C25 1.394(3) .
C26 C6 1.512(3) .
C23 C24 1.383(3) .
C23 H23 0.9500 .
C25 C24 1.386(3) .
C25 H25 0.9500 .
C24 C5 1.513(3) .
C35 C34 1.385(3) .
C35 C36 1.396(3) .
C35 H35 0.9500 .
C31 C36 1.418(3) .
C31 C32 1.424(3) .
C31 B1 1.572(3) .
C36 C1 1.510(3) .
C33 C34 1.381(3) .
C33 C32 1.392(3) .
C33 H33 0.9500 .
C34 C2AA 1.511(3) .
C32 C3 1.512(3) .
C8 C12 1.399(2) 2
C8 H8 0.9500 .
C7 C13 1.388(3) 2
C7 H7 0.9500 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2AA H2AA 0.9800 .
C2AA H2AB 0.9800 .
C2AA H2AC 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
