Intramolecular pyridine-based frustrated Lewis-pairs.
Körte, Leif A; Warner, Robin; Vishnevskiy, Yury V.; Neumann, Beate; Stammler, Hans-Georg; Mitzel, Norbert W.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 9992–10002; doi:10.1039/c5dt01068c

data_7035093
_publ_section_title
;
 Intramolecular pyridine-based frustrated Lewis-pairs.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9992
_journal_page_last               10002
_journal_paper_doi               10.1039/c5dt01068c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C21 H13 B F10 N2'
_chemical_formula_sum            'C21 H13 B F10 N2'
_chemical_formula_weight         494.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2014-12-19
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2015-01-08 deposited with the CCDC.
2015-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.860(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0013(3)
_cell_length_b                   11.1213(2)
_cell_length_c                   14.8617(3)
_cell_measurement_reflns_used    21556
_cell_measurement_temperature    94.98(13)
_cell_measurement_theta_max      32.0060
_cell_measurement_theta_min      3.2860
_cell_volume                     1979.09(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28c (release 15-05-2013 CrysAlis171 .NET)
(compiled May 15 2013,09:16:53)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28c (release 15-05-2013 CrysAlis171 .NET)
(compiled May 15 2013,09:16:53)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28c (release 15-05-2013 CrysAlis171 .NET)
(compiled May 15 2013,09:16:53)
;
_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
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      94.98(13)
_diffrn_detector_area_resol_mean 8.0951
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_measurement_details
;
  1 omega  -46.00   86.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489    0.0000  -90.0000 132

  2 omega  -44.00   46.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -38.0000 -150.0000 90

  3 omega   -4.00   94.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   77.0000   60.0000 98

  4 omega    7.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -99.0000   60.0000 58

  5 omega   -4.00   94.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   77.0000 -120.0000 98

  6 omega   30.00   87.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489 -137.0000 -152.0000 57

  7 omega   26.00   85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489 -133.0000   25.0000 59

  8 omega    6.00   56.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   57.0000 -180.0000 50

  9 omega    6.00   57.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   57.0000    0.0000 51

 10 omega  -46.00   93.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489    0.0000   60.0000 139

 11 omega    6.00   93.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   57.0000  -60.0000 87

 12 omega    6.00   93.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   57.0000   90.0000 87

 13 omega    7.00   85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489 -133.0000   25.0000 78

 14 omega   -4.00   94.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   77.0000 -180.0000 98

 15 omega   35.00   95.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  178.0000 -180.0000 60

 16 omega  -43.00   43.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -57.0000  150.0000 86
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0484594000
_diffrn_orient_matrix_UB_12      0.0081705000
_diffrn_orient_matrix_UB_13      -0.0241030000
_diffrn_orient_matrix_UB_21      -0.0330539000
_diffrn_orient_matrix_UB_22      -0.0036988000
_diffrn_orient_matrix_UB_23      -0.0413275000
_diffrn_orient_matrix_UB_31      -0.0082224000
_diffrn_orient_matrix_UB_32      0.0631344000
_diffrn_orient_matrix_UB_33      0.0007000000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61610
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         2.747
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  3.730
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28c (release 15-05-2013 CrysAlis171 .NET)
(compiled May 15 2013,09:16:53)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.0875
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+1.1848P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1084
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5034
_reflns_number_total             5765
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01068c2.cif
_cod_data_source_block           compound9
_cod_depositor_comments
'Adding full bibliography for 7035093--7035094.cif.'
_cod_original_cell_volume        1979.09(8)
_cod_database_code               7035093
_chemical_oxdiff_formula         'C21 H13 B F10 N2'
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_shelx_res_checksum              51931
_shelxl_version_number           2013-2