#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:05:53 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/05/7060507.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_7060507
loop_
_publ_author_name
'Zhou, Senhao'
'Zhang, Shiqian'
'Li, Jinsong'
'Liu, Zhiqiang'
'Yu, Xiaoqiang'
_publ_section_title
;
 Syntheses, structures, and one- and two-photon excited fluorescence of
 dimesitylboryl-ended quadrupolar hybrid oligothiophenes
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15035
_journal_page_last               15042
_journal_paper_doi               10.1039/D1NJ00694K
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C30 H29 B S2'
_chemical_formula_weight         464.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-15 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                96.2150(10)
_cell_angle_beta                 93.8950(10)
_cell_angle_gamma                100.2200(10)
_cell_formula_units_Z            2
_cell_length_a                   7.99790(10)
_cell_length_b                   11.7834(2)
_cell_length_c                   13.5026(2)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.60
_cell_volume                     1240.02(3)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.629
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.629
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19365
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.629
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.292
_diffrn_reflns_theta_min         1.523
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.9817
_exptl_absorpt_correction_T_min  0.8034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.990
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0347
_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)+(0.0523P)²+0.4922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5043
_reflns_number_total             5465
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj00694k2.cif
_cod_data_source_block           liuzq201206_0m
_cod_depositor_comments
'Adding full bibliography for 7060505--7060508.cif.'
_cod_database_code               7060507
_shelx_shelxl_version_number     2014/7
_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   0.803
_shelx_estimated_absorpt_t_max   0.982
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
B025 B 0.87520(15) 0.24329(10) 0.30284(9) 0.0211(2) Uani 1 1 d . . . . .
C1 C 1.5999(11) 0.5799(7) 0.3004(6) 0.0371(17) Uani 0.319(2) 1 d . . P A 1
H1 H 1.6217 0.5726 0.3677 0.044 Uiso 0.319(2) 1 calc R U P A 1
S003 S 1.4333(2) 0.58092(17) 0.13297(14) 0.0275(4) Uani 0.319(2) 1 d . . P A 1
S002 S 1.63102(10) 0.57912(7) 0.33546(6) 0.02814(19) Uani 0.681(2) 1 d . . P A
2
C2 C 1.4711(4) 0.5768(3) 0.1634(3) 0.0312(8) Uani 0.681(2) 1 d . . P A 2
H2 H 1.3836 0.5657 0.1123 0.037 Uiso 0.681(2) 1 calc R U P A 2
C004 C 0.78903(13) 0.20878(9) 0.40029(8) 0.0207(2) Uani 1 1 d . . . . .
C005 C 1.74290(16) 0.62591(10) 0.23947(10) 0.0289(2) Uani 1 1 d . . . . .
C006 C 0.81988(13) 0.17351(9) 0.19543(8) 0.0214(2) Uani 1 1 d . . . . .
C007 C 1.02518(14) 0.34794(10) 0.31544(8) 0.0235(2) Uani 1 1 d . . . . .
C008 C 0.61338(14) 0.20927(9) 0.40707(8) 0.0230(2) Uani 1 1 d . . . . .
C009 C 0.88078(14) 0.17729(10) 0.48329(8) 0.0232(2) Uani 1 1 d . . . . .
C010 C 0.79813(15) 0.14756(10) 0.56701(9) 0.0268(2) Uani 1 1 d . . . . .
H010 H 0.8601 0.1251 0.6199 0.032 Uiso 1 1 calc R U . . .
C011 C 0.71505(15) 0.15957(11) 0.02009(9) 0.0285(2) Uani 1 1 d . . . . .
H011 H 0.6712 0.1941 -0.0322 0.034 Uiso 1 1 calc R U . . .
C012 C 0.62678(15) 0.15029(10) 0.57427(9) 0.0272(2) Uani 1 1 d . . . . .
C013 C 0.53675(14) 0.18191(10) 0.49286(9) 0.0261(2) Uani 1 1 d . . . . .
H013 H 0.4218 0.1848 0.4961 0.031 Uiso 1 1 calc R U . . .
C014 C 0.83799(15) 0.05583(10) 0.17769(9) 0.0255(2) Uani 1 1 d . . . . .
C015 C 1.44269(14) 0.55020(10) 0.25604(9) 0.0250(2) Uani 1 1 d . . . . .
C016 C 1.06782(14) 0.16885(11) 0.48485(10) 0.0298(3) Uani 1 1 d . . . . .
H01A H 1.0815 0.0922 0.4973 0.045 Uiso 1 1 calc R U . . .
H01B H 1.1320 0.2248 0.5368 0.045 Uiso 1 1 calc R U . . .
H01C H 1.1085 0.1842 0.4215 0.045 Uiso 1 1 calc R U . . .
C017 C 1.64768(15) 0.62414(10) 0.14791(10) 0.0284(2) Uani 1 1 d . . . . .
C018 C 1.08960(16) 0.42358(10) 0.40035(9) 0.0285(2) Uani 1 1 d . . . . .
H018 H 1.0393 0.4210 0.4604 0.034 Uiso 1 1 calc R U . . .
C019 C 1.28822(14) 0.49126(10) 0.29411(9) 0.0249(2) Uani 1 1 d . . . . .
C020 C 1.23677(16) 0.50463(10) 0.38920(9) 0.0297(3) Uani 1 1 d . . . . .
H020 H 1.2928 0.5607 0.4401 0.036 Uiso 1 1 calc R U . . .
C021 C 0.73649(16) 0.04514(11) 0.00242(9) 0.0303(3) Uani 1 1 d . . . . .
C022 C 0.50333(15) 0.24148(12) 0.32286(10) 0.0324(3) Uani 1 1 d . . . . .
H02A H 0.5477 0.3193 0.3104 0.049 Uiso 1 1 calc R U . . .
H02B H 0.3887 0.2368 0.3413 0.049 Uiso 1 1 calc R U . . .
H02C H 0.5038 0.1888 0.2635 0.049 Uiso 1 1 calc R U . . .
C023 C 0.75731(14) 0.22448(10) 0.11393(9) 0.0243(2) Uani 1 1 d . . . . .
C024 C 0.90814(18) -0.00555(11) 0.25910(10) 0.0338(3) Uani 1 1 d . . . . .
H02D H 1.0271 0.0263 0.2755 0.051 Uiso 1 1 calc R U . . .
H02E H 0.8943 -0.0870 0.2362 0.051 Uiso 1 1 calc R U . . .
H02F H 0.8476 0.0050 0.3174 0.051 Uiso 1 1 calc R U . . .
C026 C 0.53934(19) 0.11907(13) 0.66570(11) 0.0393(3) Uani 1 1 d . . . . .
H02G H 0.4848 0.0388 0.6552 0.059 Uiso 1 1 calc R U . . .
H02H H 0.4554 0.1668 0.6776 0.059 Uiso 1 1 calc R U . . .
H02I H 0.6222 0.1318 0.7226 0.059 Uiso 1 1 calc R U . . .
C027 C 0.72797(17) 0.34815(11) 0.12462(10) 0.0327(3) Uani 1 1 d . . . . .
H02J H 0.6083 0.3483 0.1125 0.049 Uiso 1 1 calc R U . . .
H02K H 0.7893 0.3900 0.0771 0.049 Uiso 1 1 calc R U . . .
H02L H 0.7677 0.3848 0.1911 0.049 Uiso 1 1 calc R U . . .
C028 C 1.72991(19) 0.65726(11) 0.06480(11) 0.0370(3) Uani 1 1 d . . . . .
H028 H 1.6674 0.6583 0.0044 0.044 Uiso 1 1 calc R U . . .
C029 C 0.79842(16) -0.00490(11) 0.08237(9) 0.0306(3) Uani 1 1 d . . . . .
H029 H 0.8139 -0.0815 0.0718 0.037 Uiso 1 1 calc R U . . .
C030 C 1.9050(2) 0.68837(12) 0.07369(12) 0.0440(3) Uani 1 1 d . . . . .
H030 H 1.9610 0.7100 0.0186 0.053 Uiso 1 1 calc R U . . .
C031 C 1.92109(17) 0.65748(11) 0.24761(12) 0.0384(3) Uani 1 1 d . . . . .
H031 H 1.9848 0.6579 0.3079 0.046 Uiso 1 1 calc R U . . .
C032 C 1.99937(17) 0.68785(12) 0.16430(13) 0.0442(4) Uani 1 1 d . . . . .
H032 H 2.1176 0.7085 0.1684 0.053 Uiso 1 1 calc R U . . .
C033 C 0.6935(2) -0.02329(14) -0.10009(10) 0.0432(3) Uani 1 1 d . . . . .
H03A H 0.5763 -0.0245 -0.1218 0.065 Uiso 1 1 calc R U . . .
H03B H 0.7112 -0.1014 -0.0972 0.065 Uiso 1 1 calc R U . . .
H03C H 0.7656 0.0125 -0.1464 0.065 Uiso 1 1 calc R U . . .
S001 S 1.15344(3) 0.37971(2) 0.22001(2) 0.02405(9) 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
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
S S 0.1246 0.1234 '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
C007 B025 C006 119.06(10) . . ?
C007 B025 C004 117.58(10) . . ?
C006 B025 C004 123.32(9) . . ?
C015 C1 C005 118.7(5) . . ?
C015 C1 H1 120.6 . . ?
C005 C1 H1 120.6 . . ?
C017 S003 C015 87.97(10) . . ?
C005 S002 C015 89.92(7) . . ?
C015 C2 C017 116.0(2) . . ?
C015 C2 H2 122.0 . . ?
C017 C2 H2 122.0 . . ?
C008 C004 C009 117.26(10) . . ?
C008 C004 B025 119.93(9) . . ?
C009 C004 B025 122.81(9) . . ?
C031 C005 C017 120.50(12) . . ?
C031 C005 C1 140.2(3) . . ?
C017 C005 C1 99.1(3) . . ?
C031 C005 S002 122.98(11) . . ?
C017 C005 S002 116.39(10) . . ?
C023 C006 C014 117.60(10) . . ?
C023 C006 B025 122.83(10) . . ?
C014 C006 B025 119.54(10) . . ?
C018 C007 B025 128.87(10) . . ?
C018 C007 S001 108.73(8) . . ?
B025 C007 S001 122.20(8) . . ?
C013 C008 C004 120.67(10) . . ?
C013 C008 C022 117.64(10) . . ?
C004 C008 C022 121.68(10) . . ?
C010 C009 C004 120.29(10) . . ?
C010 C009 C016 116.72(10) . . ?
C004 C009 C016 122.94(10) . . ?
C012 C010 C009 122.33(11) . . ?
C012 C010 H010 118.8 . . ?
C009 C010 H010 118.8 . . ?
C021 C011 C023 121.93(11) . . ?
C021 C011 H011 119.0 . . ?
C023 C011 H011 119.0 . . ?
C010 C012 C013 117.37(11) . . ?
C010 C012 C026 121.79(11) . . ?
C013 C012 C026 120.83(11) . . ?
C008 C013 C012 122.05(10) . . ?
C008 C013 H013 119.0 . . ?
C012 C013 H013 119.0 . . ?
C029 C014 C006 120.22(11) . . ?
C029 C014 C024 118.05(11) . . ?
C006 C014 C024 121.66(10) . . ?
C1 C015 C019 129.2(3) . . ?
C2 C015 C019 130.20(17) . . ?
C1 C015 S003 111.8(3) . . ?
C019 C015 S003 118.86(10) . . ?
C2 C015 S002 111.67(16) . . ?
C019 C015 S002 117.72(9) . . ?
C009 C016 H01A 109.5 . . ?
C009 C016 H01B 109.5 . . ?
H01A C016 H01B 109.5 . . ?
C009 C016 H01C 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?
C028 C017 C005 120.03(12) . . ?
C028 C017 C2 133.79(18) . . ?
C005 C017 C2 106.04(17) . . ?
C028 C017 S003 117.68(12) . . ?
C005 C017 S003 122.28(12) . . ?
C007 C018 C020 115.00(11) . . ?
C007 C018 H018 122.5 . . ?
C020 C018 H018 122.5 . . ?
C020 C019 C015 128.57(11) . . ?
C020 C019 S001 111.00(9) . . ?
C015 C019 S001 120.15(9) . . ?
C019 C020 C018 112.09(11) . . ?
C019 C020 H020 124.0 . . ?
C018 C020 H020 124.0 . . ?
C011 C021 C029 117.77(11) . . ?
C011 C021 C033 121.32(12) . . ?
C029 C021 C033 120.91(12) . . ?
C008 C022 H02A 109.5 . . ?
C008 C022 H02B 109.5 . . ?
H02A C022 H02B 109.5 . . ?
C008 C022 H02C 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C011 C023 C006 120.33(11) . . ?
C011 C023 C027 117.36(10) . . ?
C006 C023 C027 122.28(10) . . ?
C014 C024 H02D 109.5 . . ?
C014 C024 H02E 109.5 . . ?
H02D C024 H02E 109.5 . . ?
C014 C024 H02F 109.5 . . ?
H02D C024 H02F 109.5 . . ?
H02E C024 H02F 109.5 . . ?
C012 C026 H02G 109.5 . . ?
C012 C026 H02H 109.5 . . ?
H02G C026 H02H 109.5 . . ?
C012 C026 H02I 109.5 . . ?
H02G C026 H02I 109.5 . . ?
H02H C026 H02I 109.5 . . ?
C023 C027 H02J 109.5 . . ?
C023 C027 H02K 109.5 . . ?
H02J C027 H02K 109.5 . . ?
C023 C027 H02L 109.5 . . ?
H02J C027 H02L 109.5 . . ?
H02K C027 H02L 109.5 . . ?
C030 C028 C017 118.96(13) . . ?
C030 C028 H028 120.5 . . ?
C017 C028 H028 120.5 . . ?
C021 C029 C014 122.12(11) . . ?
C021 C029 H029 118.9 . . ?
C014 C029 H029 118.9 . . ?
C028 C030 C032 120.81(13) . . ?
C028 C030 H030 119.6 . . ?
C032 C030 H030 119.6 . . ?
C032 C031 C005 118.38(13) . . ?
C032 C031 H031 120.8 . . ?
C005 C031 H031 120.8 . . ?
C031 C032 C030 121.30(13) . . ?
C031 C032 H032 119.4 . . ?
C030 C032 H032 119.4 . . ?
C021 C033 H03A 109.5 . . ?
C021 C033 H03B 109.5 . . ?
H03A C033 H03B 109.5 . . ?
C021 C033 H03C 109.5 . . ?
H03A C033 H03C 109.5 . . ?
H03B C033 H03C 109.5 . . ?
C019 S001 C007 93.18(5) . . ?
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
B025 C007 1.5461(16) . ?
B025 C006 1.5814(16) . ?
B025 C004 1.5847(16) . ?
C1 C015 1.326(9) . ?
C1 C005 1.511(8) . ?
C1 H1 0.9300 . ?
S003 C017 1.691(2) . ?
S003 C015 1.738(2) . ?
S002 C005 1.7093(15) . ?
S002 C015 1.7476(14) . ?
C2 C015 1.347(4) . ?
C2 C017 1.461(4) . ?
C2 H2 0.9300 . ?
C004 C008 1.4150(15) . ?
C004 C009 1.4168(15) . ?
C005 C031 1.4011(18) . ?
C005 C017 1.4034(18) . ?
C006 C023 1.4133(15) . ?
C006 C014 1.4160(15) . ?
C007 C018 1.3820(16) . ?
C007 S001 1.7322(11) . ?
C008 C013 1.3888(16) . ?
C008 C022 1.5125(15) . ?
C009 C010 1.3938(16) . ?
C009 C016 1.5156(15) . ?
C010 C012 1.3864(17) . ?
C010 H010 0.9300 . ?
C011 C021 1.3865(18) . ?
C011 C023 1.3946(16) . ?
C011 H011 0.9300 . ?
C012 C013 1.3935(17) . ?
C012 C026 1.5077(17) . ?
C013 H013 0.9300 . ?
C014 C029 1.3905(17) . ?
C014 C024 1.5095(16) . ?
C015 C019 1.4601(16) . ?
C016 H01A 0.9600 . ?
C016 H01B 0.9600 . ?
C016 H01C 0.9600 . ?
C017 C028 1.3958(19) . ?
C018 C020 1.4059(17) . ?
C018 H018 0.9300 . ?
C019 C020 1.3761(17) . ?
C019 S001 1.7196(11) . ?
C020 H020 0.9300 . ?
C021 C029 1.3882(18) . ?
C021 C033 1.5099(17) . ?
C022 H02A 0.9600 . ?
C022 H02B 0.9600 . ?
C022 H02C 0.9600 . ?
C023 C027 1.5099(16) . ?
C024 H02D 0.9600 . ?
C024 H02E 0.9600 . ?
C024 H02F 0.9600 . ?
C026 H02G 0.9600 . ?
C026 H02H 0.9600 . ?
C026 H02I 0.9600 . ?
C027 H02J 0.9600 . ?
C027 H02K 0.9600 . ?
C027 H02L 0.9600 . ?
C028 C030 1.376(2) . ?
C028 H028 0.9300 . ?
C029 H029 0.9300 . ?
C030 C032 1.395(2) . ?
C030 H030 0.9300 . ?
C031 C032 1.374(2) . ?
C031 H031 0.9300 . ?
C032 H032 0.9300 . ?
C033 H03A 0.9600 . ?
C033 H03B 0.9600 . ?
C033 H03C 0.9600 . ?
