Syntheses, structures, two-photon absorption cross-sections and computed second hyperpolarisabilities of quadrupolar A‒π‒A systems containing E-dimesitylborylethenyl acceptors
Entwistle, Christopher D.; Collings, Jonathan C.; Steffen, Andreas; Pålsson, Lars-Olof; Beeby, Andrew; Albesa-Jové, David; Burke, Jacquelyn M.; Batsanov, Andrei S.; Howard, Judith A. K.; Mosely, Jackie A.; Poon, Suk-Yue; Wong, Wai-Yeung; Ibersiene, Fatima; Fathallah, Sofiane; Boucekkine, Abdou; Halet, Jean-François; Marder, Todd B.; Journal of Materials Chemistry 19 (2009) 7532–; doi:10.1039/b905719f

data_7201180
_publ_section_title
;
 Syntheses, structures, two-photon absorption cross-sections and
 computed second hyperpolarisabilities of quadrupolar A--\p--A systems
 containing E-dimesitylborylethenyl acceptors
;
_journal_issue                   40
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              7532
_journal_paper_doi               10.1039/b905719f
_journal_volume                  19
_journal_year                    2009
_chemical_formula_moiety         'C52 H54 B2 S3,1.5(C H2 Cl2)'
_chemical_formula_sum            'C53.5 H57 B2 Cl3 S3'
_chemical_formula_weight         924.14
_chemical_name_systematic
;
5,5'-bis(E-dimesitylborylethenyl)terthiophene,
dichloromethane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.01(3)
_cell_angle_beta                 78.79(2)
_cell_angle_gamma                81.32(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7193(9)
_cell_length_b                   12.0933(9)
_cell_length_c                   18.1746(14)
_cell_measurement_reflns_used    1018
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      60.8
_cell_measurement_theta_min      5.9
_cell_volume                     2490.2(4)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2001)'
_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT V6.45 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL version 6.14 (Bruker, 2003)'
_computing_publication_material  'SHELXTL version 6.14 (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL version 6.14 (Bruker, 2003)'
_computing_structure_solution    'SHELXTL version 6.14 (Bruker, 2003)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SMART 6K CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34061
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         15077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0877P)^2^+1.0816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1752
_reflns_number_gt                10008
_reflns_number_total             15077
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b905719f.txt
_cod_data_source_block           1m
_cod_original_cell_volume        2490.2(3)
_cod_database_code               7201180