Difuryl(supermesityl)borane: a versatile building block for extended π-conjugated materials.
Riensch, Nicolas A.; Fritze, Lars; Schindler, Tobias; Kremer, Marius; Helten, Holger; Dalton transactions (Cambridge, England : 2003) 47 (2018) 10399–10403; doi:10.1039/c8dt01716f

data_7046395
_publ_section_title
;
 Difuryl(supermesityl)borane: a versatile building block for extended
 \p-conjugated materials.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10399
_journal_page_last               10403
_journal_paper_doi               10.1039/c8dt01716f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C34.01 H39.01 B O2 S1.99'
_chemical_formula_sum            'C34 H39 B O2 S2'
_chemical_formula_weight         554.58
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2018-04-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-05-16 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                97.674(8)
_cell_angle_beta                 101.180(7)
_cell_angle_gamma                107.537(7)
_cell_formula_units_Z            2
_cell_length_a                   9.299(3)
_cell_length_b                   13.239(5)
_cell_length_c                   13.676(5)
_cell_measurement_reflns_used    1672
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.82
_cell_measurement_theta_min      2.37
_cell_volume                     1541.4(10)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_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_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18294
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.117
_diffrn_reflns_theta_min         2.018
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1697 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.7288.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6097
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0661
_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^)+(0.0880P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3415
_reflns_number_total             6097
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01716f2.cif
_cod_data_source_block           m18_a15sad
_cod_depositor_comments
'Adding full bibliography for 7046393--7046395.cif.'
_cod_original_cell_volume        1541.5(10)
_cod_database_code               7046395
_shelx_shelxl_version_number     2018/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C31-C32B = C34-C32B
 1.4 with sigma of 0.02
 S2A-C34 = S2A-C31
 1.6 with sigma of 0.02
 C32A-C33 = C32A-C31
 1.4 with sigma of 0.02
 S2B-C31 = S2B-C33
 1.6 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(H3B)=Sof(O1A)=Sof(C4A)=Sof(C30A)=Sof(H30A)=Sof(C27A)=Sof(C28A)=Sof(H28A)=
 Sof(C29A)=Sof(H29A)=1-FVAR(1)
 Sof(H3A)=Sof(O1B)=Sof(C4B)=Sof(C27B)=Sof(C28B)=Sof(H28B)=Sof(C29B)=Sof(H29B)=
 Sof(C30B)=Sof(H30B)=FVAR(1)
 Sof(H34A)=Sof(C32B)=Sof(H32B)=1-FVAR(2)
 Sof(H34)=Sof(S2A)=FVAR(2)
 Sof(H33A)=Sof(S2B)=1-FVAR(3)
 Sof(H33)=Sof(C32A)=Sof(H32A)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C2(H2), C3(H3A), C3(H3B), C6(H6), C7(H7), C13(H13), C34(H34),
 C34(H34A), C33(H33), C33(H33A), C28B(H28B), C29B(H29B), C30B(H30B), C32B(H32B),
  C30A(H30A), C28A(H28A), C29A(H29A), C32A(H32A)
5.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C17(H17A,
 H17B,H17C), C26(H26A,H26B,H26C)
;
_shelx_res_checksum              12953
_olex2_submission_special_instructions 'No special instructions were received'