Syntheses, structures, and one- and two-photon excited fluorescence of dimesitylboryl-ended quadrupolar hybrid oligothiophenes
Zhou, Senhao; Zhang, Shiqian; Li, Jinsong; Liu, Zhiqiang; Yu, Xiaoqiang; New Journal of Chemistry 45 (2021) 15035–15042; doi:10.1039/D1NJ00694K

data_7060507
_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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0523P)^2^+0.4922P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.803
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              80794