Syn-BN-Heteroacence Cored Conjugated Oligomers with Finely Tuned Blue-Violet Luminescent Properties
Zhang, Wanzheng; Fu, Yubin; Qiang, Peirong; Hunger, Jens; Bi, Shuai; Zhang, Wen-Bei; Zhang, Fan; Org. Biomol. Chem.  (2017) –; doi:10.1039/C7OB01679D

data_7155790
_publ_section_title
;
 Syn-BN-Heteroacence Cored Conjugated Oligomers with Finely Tuned
 Blue-Violet Luminescent Properties
;
_journal_name_full               'Org. Biomol. Chem.'
_journal_paper_doi               10.1039/C7OB01679D
_journal_year                    2017
_chemical_formula_moiety         'C48 H58 B2 N2 S2 Si2'
_chemical_formula_sum            'C48 H58 B2 N2 S2 Si2'
_chemical_formula_weight         804.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-02-02
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2017-07-06 deposited with the CCDC.
2017-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                97.127(2)
_cell_angle_beta                 98.680(2)
_cell_angle_gamma                103.468(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3587(3)
_cell_length_b                   16.6395(5)
_cell_length_c                   17.2793(6)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.744
_cell_measurement_theta_min      2.418
_cell_volume                     2278.52(14)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46089
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.606
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.7111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       prism
_exptl_crystal_F_000             860
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of DCM and hexane by slow evaporation'
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         12133
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0592P)^2^+0.9087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1202
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9494
_reflns_number_total             12133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ob01679d2.cif
_cod_data_source_block           zwz160108
_cod_original_cell_volume        2278.52(13)
_cod_database_code               7155790
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si2B-C22B \\sim Si2A-C22A \\sim Si2B-C24B \\sim Si2A-C24A \\sim Si2A-C23A
\\sim Si2B-C23B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C24A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(H39C)=Sof(H39D)=Sof(C40B)=Sof(H40C)=Sof(H40D)=Sof(C41B)=Sof(H41C)=
 Sof(H41D)=Sof(C42B)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(H39A)=Sof(H39B)=Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(C41A)=Sof(H41A)=
 Sof(H41B)=Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
 Sof(Si2B)=Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C22B)=Sof(H22D)=
 Sof(H22E)=Sof(H22F)=Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(2)
 Sof(Si2A)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23A)=Sof(H23A)=
 Sof(H23B)=Sof(H23C)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B), C38(H38A,H38B), C37(H37A,H37B), C45(H45A,
 H45B), C46(H46A,H46B), C39(H39A,H39B), C39(H39C,H39D), C47(H47A,H47B),
 C40A(H40A,H40B), C41A(H41A,H41B), C40B(H40C,H40D), C41B(H41C,H41D)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C17(H17), C32(H32), C4(H4), C36(H36), C30(H30), C34(H34), C33(H33),
 C12(H12), C35(H35), C29(H29), C26(H26), C28(H28), C27(H27)
5.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C48(H48A,H48B,
 H48C), C42A(H42A,H42B,H42C), C22A(H22A,H22B,H22C), C23A(H23A,H23B,H23C),
 C24A(H24A,H24B,H24C), C42B(H42D,H42E,H42F), C23B(H23D,H23E,H23F), C22B(H22D,
 H22E,H22F), C24B(H24D,H24E,H24F)
;
_olex2_date_sample_data_collection 2016-01-31
_olex2_date_sample_submission    2016-01-08
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a glass fibre with two-component glue'
_olex2_submission_original_sample_id zwz160108
_olex2_submission_special_instructions 'No special instructions were received'
_scan_rate                       21
_scan_width                      0.3