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_7201177
_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         'C46 H52 B2,3(C7 H8)'
_chemical_formula_sum            'C67 H76 B2'
_chemical_formula_weight         902.90
_chemical_name_systematic
; 1,4-bis(E-dimesitylborylethenyl)benzene,
toluene trisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.46(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.144(2)
_cell_length_b                   11.4882(15)
_cell_length_c                   16.240(2)
_cell_measurement_reflns_used    887
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      12.0
_cell_volume                     2787.0(6)
_computing_cell_refinement       'SMART version 5.054 (Bruker, 1999)'
_computing_data_collection       'SMART version 5.054 (Bruker, 1999)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD 1K 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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28754
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.9566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G.M.Sheldrick, 1998)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+1.1298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                4142
_reflns_number_total             6398
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b905719f.txt
_cod_data_source_block           1a'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        2787.1(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7201177