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_7060506
_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_moiety         'C50 H50 B2 S4, C7 H8'
_chemical_formula_sum            'C57 H58 B2 S4'
_chemical_formula_weight         892.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2021-03-14 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.3421(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.1329(4)
_cell_length_b                   8.2168(2)
_cell_length_c                   19.5322(4)
_cell_measurement_reflns_used    5553
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      2.68
_cell_volume                     2524.65(10)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42323
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.032
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       plate
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5782
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0719P)^2^+0.6130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3595
_reflns_number_total             5782
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00694k2.cif
_cod_data_source_block           liuzq201316_0m
_cod_depositor_comments
'Adding full bibliography for 7060505--7060508.cif.'
_cod_database_code               7060506
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.916
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C28) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C26, C27, C28, C29, C30, C31, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C29(0.5) H29(0.5) C30(0.5) H30(0.5) C27(0.5) H27(0.5) C26(0.5)
 C32(0.5) H32(0.5) C28(0.5) H28(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C9(H9), C13(H13), C15(H15), C22(H22), C23(H23), C29(H29),
 C30(H30), C27(H27), C32(H32), C28(H28)
5.b Fitted hexagon refined as free rotating group:
 C29(C30,C27,C26,C32,C28)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C31(H31A,H31B,H31C)
;
_shelx_res_checksum              36819
_olex2_submission_special_instructions 'No special instructions were received'