Optical and electronic properties of air-stable organoboron compounds with strongly electron-accepting bis(fluoromesityl)boryl groups
Zhang, Zuolun; Edkins, Robert M.; Nitsch, Jörn; Fucke, Katharina; Steffen, Andreas; Longobardi, Lauren E.; Stephan, Douglas W.; Lambert, Christoph; Marder, Todd B.; Chem. Sci. 6 (2015) 308–; doi:10.1039/C4SC02410A

data_1517884
_publ_section_title
;
 Optical and electronic properties of air-stable organoboron compounds
 with strongly electron-accepting bis(fluoromesityl)boryl groups
;
_journal_issue                   1
_journal_name_full               'Chem. Sci.'
_journal_page_first              308
_journal_paper_doi               10.1039/C4SC02410A
_journal_volume                  6
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C36 H18 B F18 N'
_chemical_formula_sum            'C36 H18 B F18 N'
_chemical_formula_weight         817.35
_space_group_crystal_system      tetragonal
_space_group_IT_number           80
_space_group_name_Hall           'I 4bw'
_space_group_name_H-M_alt        'I 41'
_symmetry_space_group_name_Hall  'I 4bw'
_symmetry_space_group_name_H-M   'I 41'
_atom_sites_solution_primary     direct
_audit_creation_date             2013-08-05
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   23.5023(11)
_cell_length_b                   23.5023(11)
_cell_length_c                   25.1820(12)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.45
_cell_volume                     13909.5(11)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTON area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.9982
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            46880
_diffrn_reflns_theta_full        25.9910
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.37
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9326
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0820 before and 0.0529 after correction.
The Ratio of minimum to maximum transmission is 0.9326.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.5611
_exptl_crystal_description       prism
_exptl_crystal_F_000             6534.5067
_exptl_crystal_preparation       'cut and soaked in perfluoro polyether oil'
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.6233
_refine_diff_density_min         -0.4478
_refine_diff_density_rms         0.1217
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.3(5)
_refine_ls_d_res_high            0.8109
_refine_ls_d_res_low             8.5909
_refine_ls_goodness_of_fit_ref   1.0630
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     1008
_refine_ls_number_reflns         13657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0630
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1273P)^2^+8.9191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1952
_reflns_Friedel_coverage         0.997
_reflns_limit_h_max              28
_reflns_limit_h_min              -28
_reflns_limit_k_max              28
_reflns_limit_k_min              -28
_reflns_limit_l_max              31
_reflns_limit_l_min              -31
_reflns_number_gt                10671
_reflns_number_total             13657
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c4sc02410a2.cif
_cod_data_source_block           13S091
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 1517881--1517885.cif.
;
_cod_database_code               1517884
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C34B(H34B), C21B(H21B), C24B(H24B), C36B(H36B), C12B(H12B), C20B(H20B),
 C14B(H14B), C23B(H23B), C3B(H3B), C29B(H29B), C35B(H35B), C33B(H33B), C5B(H5B),
  C30B(H30B), C32B(H32B), C28B(H28B), C26B(H26B), C27B(H27B), C5A(H5A),
 C12A(H12A), C35A(H35A), C36A(H36A), C26A(H26A), C20A(H20A), C32A(H32A),
 C28A(H28A), C33A(H33A), C14A(H14A), C27A(H27A), C23A(H23A), C24A(H24A),
 C34A(H34A), C30A(H30A), C3A(H3A), C21A(H21A), C29A(H29A)
;