First example of solid-state luminescent borasiloxane-based chiral helices assembled through N-B bonds.
Podda, Enrico; Coles, Simon J.; Horton, Peter N.; Lickiss, Paul D.; Bull, Okpara S.; Orton, James B.; Pintus, Anna; Pugh, David; Carla Aragoni, M.; Davies, Robert P.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 3782–3785; doi:10.1039/d1dt00114k

data_7706663
_publ_section_title
;
 First example of solid-state luminescent borasiloxane-based chiral
 helices assembled through N-B bonds.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3782
_journal_page_last               3785
_journal_paper_doi               10.1039/d1dt00114k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C18 H10 N2 S'
_chemical_formula_sum            'C18 H10 N2 S'
_chemical_formula_weight         286.34
_chemical_name_systematic        2,5-bis(3-pyridylethynyl)thiophene
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-21 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.6428(11)
_cell_length_b                   7.5712(2)
_cell_length_c                   10.6915(2)
_cell_measurement_reflns_used    3228
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.1600
_cell_measurement_theta_min      2.5350
_cell_volume                     2804.25(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_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_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -84.00  94.00   0.50    4.00    --    5.00  16.00-155.00  356
  2  \w   -179.00-124.00   0.50    4.00    --  -90.00  16.00-155.00  110
  3  \w    -45.00  63.00   0.50    1.00    --    0.00  10.00 -60.00  216
  4  \w   -178.00-108.00   0.50    4.00    --  -90.00  48.00 159.72  140
  5  \w    -80.00  -1.00   0.50    4.00    --  -90.00  48.00 159.72  158
  6  \w   -170.00-145.00   0.50    4.00    --  -90.00  59.00  20.19   50
  7  \w    -55.00 -28.00   0.50    4.00    --  -90.00  59.00  56.25   54
  8  \w   -104.00  -1.00   0.50    4.00    --  -90.00   0.00-150.00  206
  9  \w   -156.00-113.00   0.50    4.00    --  -90.00  39.00   0.00   86
 10  \w   -178.00-100.00   0.50    4.00    --  -90.00  59.00  56.25  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter \c goniometer'
_diffrn_measurement_device_type
'Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11 goniometer and HyPix 6000 detector'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1430152000
_diffrn_orient_matrix_UB_12      -0.0016209000
_diffrn_orient_matrix_UB_13      -0.0235694000
_diffrn_orient_matrix_UB_21      -0.0089869000
_diffrn_orient_matrix_UB_22      0.0432256000
_diffrn_orient_matrix_UB_23      0.0462332000
_diffrn_orient_matrix_UB_31      0.0150796000
_diffrn_orient_matrix_UB_32      0.0103690000
_diffrn_orient_matrix_UB_33      -0.1966977000
_diffrn_radiation_collimation    'Varimax focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13192
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.235
_diffrn_reflns_theta_min         2.551
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    1.980
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0767
_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/[\s^2^(Fo^2^)+(0.0893P)^2^+4.4153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1914
_refine_ls_wR_factor_ref         0.1965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2277
_reflns_number_total             2556
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00114k2.cif
_cod_data_source_block           Compund_1_2019ep002_plate_1b
_cod_depositor_comments
'Adding full bibliography for 7706663--7706667.cif.'
_cod_database_code               7706663
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C18 H10 N2 S'
_chemical_oxdiff_usercomment     '383 plate'
_shelx_estimated_absorpt_t_max   0.961
_shelx_estimated_absorpt_t_min   0.758
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C15(H15), C16(H16),
 C17(H17), C18(H18)
;
_shelx_res_checksum              43535
_shelx_hkl_checksum              7729
_olex2_submission_original_sample_id 383
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.264
_oxdiff_exptl_absorpt_empirical_full_min 0.495