#------------------------------------------------------------------------------
#$Date: 2022-01-06 23:47:40 +0200 (Thu, 06 Jan 2022) $
#$Revision: 271863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061062.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_7061062
loop_
_publ_author_name
'Himeno, Ryoji'
'Ito, Shunichiro'
'Tanaka, Kazuo'
'Chujo, Yoshiki'
_publ_section_title
;
 Synthesis, crystal structure, solid-state optical property and C--H
 activation of sp3 carbon of highly-stable
 1-(2′,6′-dimesitylphenyl)-2,3,4,5-tetraphenylborole
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22569
_journal_page_last               22573
_journal_paper_doi               10.1039/D1NJ04666G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C52 H45 B, 0.5 (C6 H14)'
_chemical_formula_sum            'C55 H52 B'
_chemical_formula_weight         723.8258
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-25 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.517(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6520(9)
_cell_length_b                   12.8989(6)
_cell_length_c                   12.7196(7)
_cell_measurement_reflns_used    11509
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.21
_cell_volume                     2147.4(2)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2017)'
_computing_data_collection       'RAPID AUTO (Rigaku, 2017)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2017)'
_computing_molecular_graphics
'ShelXle (J. Appl. Cryst., 44, (2011) 1281-1284.)'
_computing_publication_material
'ShelXle (J. Appl. Cryst., 44, (2011) 1281-1284.)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Raxis Rapid'
_diffrn_measurement_method       'oscillation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20177
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.217
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4370
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR, (Rigaku, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
The unit cell contains one hexane molecule which have been treated
as a diffuse contribution to the overall scattering without specific atom
positions by SQUEEZE/PLATON. 
;
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0909P)²+1.1530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.2060
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3317
_reflns_number_total             4916
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj04666g2.cif
_cod_data_source_block           B_blue_a_sq
_cod_depositor_comments
'Adding full bibliography for 7061061--7061063.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7061062
_shelx_shelxl_version_number     2018/3
_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.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.08485(18) 0.75698(19) 0.2294(2) 0.0191(5) Uani 1 1 d . . . . .
C3 C 0.10542(18) 0.95350(19) 0.2345(2) 0.0206(5) Uani 1 1 d . . . . .
C4 C 0.1343(2) 0.9826(2) 0.1428(2) 0.0287(6) Uani 1 1 d . . . . .
H4 H 0.118779 0.939084 0.079938 0.034 Uiso 1 1 calc R U . . .
C5 C 0.1861(3) 1.0753(2) 0.1426(3) 0.0430(8) Uani 1 1 d . . . . .
H5 H 0.204984 1.095460 0.079270 0.052 Uiso 1 1 calc R U . . .
C6 C 0.2101(3) 1.1382(2) 0.2343(3) 0.0402(8) Uani 1 1 d . . . . .
H6 H 0.246419 1.201043 0.234042 0.048 Uiso 1 1 calc R U . . .
C7 C 0.1818(2) 1.1103(2) 0.3259(2) 0.0319(7) Uani 1 1 d . . . . .
H7 H 0.198793 1.153332 0.389177 0.038 Uiso 1 1 calc R U . . .
C8 C 0.1281(2) 1.01890(19) 0.3251(2) 0.0240(6) Uani 1 1 d . . . . .
H8 H 0.106442 1.000694 0.387370 0.029 Uiso 1 1 calc R U . . .
C9 C 0.18287(18) 0.73462(18) 0.2059(2) 0.0196(5) Uani 1 1 d . . . . .
C10 C 0.18883(19) 0.66557(19) 0.1238(2) 0.0232(6) Uani 1 1 d . . . . .
H10 H 0.129326 0.628855 0.084565 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2797(2) 0.6492(2) 0.0980(2) 0.0279(6) Uani 1 1 d . . . . .
H11 H 0.281665 0.602726 0.040685 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3669(2) 0.7004(2) 0.1554(2) 0.0274(6) Uani 1 1 d . . . . .
H12 H 0.429503 0.688715 0.138486 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3632(2) 0.7689(2) 0.2376(2) 0.0258(6) Uani 1 1 d . . . . .
H13 H 0.423181 0.805068 0.276640 0.031 Uiso 1 1 calc R U . . .
C14 C 0.27264(19) 0.7852(2) 0.2635(2) 0.0223(6) Uani 1 1 d . . . . .
H14 H 0.271418 0.831463 0.321195 0.027 Uiso 1 1 calc R U . . .
C15 C 0.000000 0.5590(3) 0.250000 0.0196(7) Uani 1 2 d S T P . .
C16 C 0.08680(18) 0.50156(18) 0.3117(2) 0.0194(5) Uani 1 1 d . . . . .
C17 C 0.08297(19) 0.39388(19) 0.3129(2) 0.0213(6) Uani 1 1 d . . . . .
H17 H 0.139209 0.356694 0.358517 0.026 Uiso 1 1 calc R U . . .
C18 C 0.000000 0.3394(3) 0.250000 0.0223(8) Uani 1 2 d S T P . .
H18 H 0.000001 0.265770 0.250000 0.027 Uiso 1 2 calc R U P . .
C19 C 0.18434(18) 0.55186(19) 0.3777(2) 0.0191(5) Uani 1 1 d . . . . .
C20 C 0.18663(19) 0.62130(19) 0.4641(2) 0.0204(5) Uani 1 1 d . . . . .
C21 C 0.27947(19) 0.66436(19) 0.5232(2) 0.0224(6) Uani 1 1 d . . . . .
H21 H 0.280206 0.712430 0.580050 0.027 Uiso 1 1 calc R U . . .
C22 C 0.37111(19) 0.6395(2) 0.5021(2) 0.0233(6) Uani 1 1 d . . . . .
C23 C 0.36748(19) 0.56922(19) 0.4190(2) 0.0221(6) Uani 1 1 d . . . . .
H23 H 0.429455 0.550342 0.404037 0.026 Uiso 1 1 calc R U . . .
C24 C 0.27693(18) 0.52518(19) 0.3565(2) 0.0194(5) Uani 1 1 d . . . . .
C25 C 0.09269(19) 0.6472(2) 0.4986(2) 0.0236(6) Uani 1 1 d . . . . .
H25A H 0.054231 0.702101 0.451333 0.035 Uiso 1 1 calc R U . . .
H25B H 0.113005 0.670904 0.574961 0.035 Uiso 1 1 calc R U . . .
H25C H 0.049719 0.585268 0.492034 0.035 Uiso 1 1 calc R U . . .
C26 C 0.4700(2) 0.6885(2) 0.5665(3) 0.0347(7) Uani 1 1 d . . . . .
H26A H 0.477247 0.756500 0.535212 0.052 Uiso 1 1 calc R U . . .
H26B H 0.527202 0.643954 0.563150 0.052 Uiso 1 1 calc R U . . .
H26C H 0.469934 0.696846 0.643041 0.052 Uiso 1 1 calc R U . . .
C27 C 0.28307(19) 0.4492(2) 0.2679(2) 0.0256(6) Uani 1 1 d . . . . .
H27A H 0.220266 0.453231 0.206982 0.038 Uiso 1 1 calc R U . . .
H27B H 0.291126 0.378768 0.297965 0.038 Uiso 1 1 calc R U . . .
H27C H 0.341805 0.466502 0.241356 0.038 Uiso 1 1 calc R U . . .
B1 B 0.000000 0.6804(3) 0.250000 0.0194(8) Uani 1 2 d S T P . .
C2 C 0.05155(18) 0.85387(19) 0.2389(2) 0.0195(5) Uani 1 1 d . . . . .
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
_geom_angle_publ_flag
C2 C1 C9 123.1(2) . . ?
C2 C1 B1 106.2(2) . . ?
C9 C1 B1 130.6(2) . . ?
C4 C3 C8 119.0(2) . . ?
C4 C3 C2 121.8(2) . . ?
C8 C3 C2 119.2(2) . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 119.4(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C3 121.0(2) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
C10 C9 C14 117.5(2) . . ?
C10 C9 C1 121.7(2) . . ?
C14 C9 C1 120.8(2) . . ?
C11 C10 C9 121.5(2) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 119.7(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 121.0(2) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
C16 C15 C16 117.5(3) 2 . ?
C16 C15 B1 121.26(15) 2 . ?
C16 C15 B1 121.26(15) . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 C19 117.0(2) . . ?
C15 C16 C19 123.2(2) . . ?
C18 C17 C16 122.0(3) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C17 118.8(3) . 2 ?
C17 C18 H18 120.6 . . ?
C17 C18 H18 120.6 2 . ?
C24 C19 C20 118.8(2) . . ?
C24 C19 C16 119.2(2) . . ?
C20 C19 C16 121.9(2) . . ?
C21 C20 C19 119.3(2) . . ?
C21 C20 C25 118.3(2) . . ?
C19 C20 C25 122.4(2) . . ?
C22 C21 C20 122.3(2) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C23 C22 C21 117.4(2) . . ?
C23 C22 C26 121.5(2) . . ?
C21 C22 C26 121.0(2) . . ?
C22 C23 C24 122.6(2) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C23 C24 C19 119.5(2) . . ?
C23 C24 C27 117.5(2) . . ?
C19 C24 C27 122.9(2) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C15 B1 C1 128.14(14) . 2 ?
C15 B1 C1 128.14(14) . . ?
C1 B1 C1 103.7(3) 2 . ?
C1 C2 C3 127.9(2) . . ?
C1 C2 C2 111.88(14) . 2 ?
C3 C2 C2 120.19(13) . 2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.347(3) . ?
C1 C9 1.480(3) . ?
C1 B1 1.600(3) . ?
C3 C4 1.385(4) . ?
C3 C8 1.390(4) . ?
C3 C2 1.490(3) . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.393(3) . ?
C9 C14 1.398(3) . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.428(3) 2 ?
C15 C16 1.428(3) . ?
C15 B1 1.566(5) . ?
C16 C17 1.390(3) . ?
C16 C19 1.504(3) . ?
C17 C18 1.379(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.408(3) . ?
C19 C20 1.412(3) . ?
C20 C21 1.392(4) . ?
C20 C25 1.506(3) . ?
C21 C22 1.390(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(4) . ?
C22 C26 1.504(4) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C27 1.514(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C2 C2 1.512(5) 2 ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.000 0.023 320 66 C6H14
2 0.971 0.190 0.059 9 0 ' '
3 0.029 0.190 0.440 10 0 ' '
4 0.971 0.810 0.559 9 0 ' '
5 0.029 0.810 0.940 9 0 ' '
