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_7201178
_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         'C44 H50 B2 S,0.5(C H2 Cl2)'
_chemical_formula_sum            'C44.5 H51 B2 Cl S'
_chemical_formula_weight         674.98
_chemical_name_systematic        ' 2,5-bis(E-dimesitylborylethenyl)thiophene'
_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                79.05(2)
_cell_angle_beta                 80.04(2)
_cell_angle_gamma                78.07(3)
_cell_formula_units_Z            4
_cell_length_a                   12.4785(12)
_cell_length_b                   17.7688(17)
_cell_length_c                   18.5164(18)
_cell_measurement_reflns_used    981
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.39
_cell_measurement_theta_min      12.07
_cell_volume                     3905.4(8)
_computing_cell_refinement       'SMART version 5.049 (Bruker, 1998)'
_computing_data_collection       'SMART version 5.049 (Bruker, 1998)'
_computing_data_reduction        'SAINT version 6.02A (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 8
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SMART 1K 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  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48948
_diffrn_reflns_theta_full        29.09
_diffrn_reflns_theta_max         29.09
_diffrn_reflns_theta_min         1.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shapeless
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         20654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+2.0541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                13977
_reflns_number_total             20654
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b905719f.txt
_cod_data_source_block           1c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value '?'' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3905.5(7)
_cod_database_code               7201178