#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:05:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180222 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/08/7110890.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7110890
loop_
_publ_author_name
'Fraenk, Wolfgang'
'Klapötke, Thomas M.'
'Krumm, Burkhard'
'Mayer, Peter'
_publ_section_title
;
 Bis(pentafluorophenyl)boron azide: synthesis and structural
 characterization of the first dimeric boron azide
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              667
_journal_paper_doi               10.1039/b001103g
_journal_year                    2000
_chemical_compound_source        'provided by W. Fraenk'
_chemical_formula_moiety         '0.5(B2 N6 C24 F20)'
_chemical_formula_sum            'C12 B F10 N3'
_chemical_formula_weight         386.944
_chemical_name_systematic        'Bis(pentafluorophenyl)boron azide'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                B_N3_(C6F5)2_d108_klapoetke
_audit_creation_date             29-Nov-99
_audit_creation_method           'form98_1/compatible with shelxl97-2'
_cell_angle_alpha                90
_cell_angle_beta                 99.728(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.2218(14)
_cell_length_b                   10.6024(8)
_cell_length_c                   16.8946(17)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    200(3)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      2.3
_cell_volume                     2687.4(4)
_computing_cell_refinement       'Stoe IPDS software (Darmstadt, Germany)'
_computing_data_collection       'Stoe IPDS software (Darmstadt, Germany)'
_computing_data_reduction        'Stoe IPDS software (Darmstadt, Germany)'
_computing_molecular_graphics
;ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
 Plot Program for Crystal Structure Illustrations, Oak Ridge National
 Laboratory Report ORNL-6895, 1996). Windows version (L. J. Farrugia, Univ.
 Glasgow) used --- SCHAKAL (E. Keller, University of  Freiburg (Breisgau),
 Germany, 1995).
;
_computing_publication_material
;PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).
--- T.B.Cohen, Pure Appl. Chem. 1996,68,2339-2359 (atomic masses).
;
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of Göttingen, 97-2 version)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(3)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'image-plate area detector'
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detection'
_diffrn_radiation_collimation    '0.5 mm collimator'
_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  0.1070
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9071
_diffrn_reflns_theta_full        25.81
_diffrn_reflns_theta_max         25.81
_diffrn_reflns_theta_min         2.35
_diffrn_source_current           50_mA
_diffrn_source_power             2.75_kW
_diffrn_source_type              'Spellman DF4 Series'
_diffrn_source_voltage           55_kV
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_correction_T_min  0.9528
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRed, rev. 1.09, Stoe (Darmstadt, Germany)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.9128(3)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                1975
_reflns_number_total             2545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001103gsup1.cif
_cod_data_source_block           d108
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7110890
#BEGIN Tags that were not found in dictionaries:
_kl_diffrn_detector_area_phi_start 0.0
_kl_diffrn_detector_area_phi_end 180.0
_kl_diffrn_detector_area_phi_incr 1.0
_kl_diffrn_detector_area_expos_time 2.00_min
_kl_diffrn_detector_area_plate_dist 70.0_mm
_kl_diffrn_detector_area_eff_mos_spread 0.008
_kl_diffrn_detector_area_profile_funct dynamic
_kl_diffrn_detector_area_profile_min 17
_kl_diffrn_detector_area_profile_max 27
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
B B 0.26841(15) -0.17558(18) 0.05352(13) 0.0300(5) Uani 1 1 d
N1 N 0.30032(11) -0.31079(14) 0.02893(9) 0.0303(4) Uani 1 1 d
N2 N 0.37232(12) -0.36626(15) 0.04973(10) 0.0348(4) Uani 1 1 d
N3 N 0.43522(15) -0.4199(2) 0.06862(14) 0.0564(6) Uani 1 1 d
C1 C 0.34114(13) -0.06572(17) 0.05322(11) 0.0315(4) Uani 1 1 d
C2 C 0.41888(15) -0.06990(18) 0.10885(13) 0.0372(5) Uani 1 1 d
C3 C 0.48347(15) 0.0216(2) 0.11611(15) 0.0453(5) Uani 1 1 d
C4 C 0.47087(16) 0.1247(2) 0.06635(15) 0.0464(6) Uani 1 1 d
C5 C 0.39444(17) 0.13414(19) 0.01031(15) 0.0457(6) Uani 1 1 d
C6 C 0.33159(15) 0.04065(18) 0.00469(13) 0.0374(5) Uani 1 1 d
F2 F 0.43271(9) -0.16991(12) 0.15918(8) 0.0507(4) Uani 1 1 d
F3 F 0.55794(10) 0.01203(17) 0.17087(10) 0.0684(5) Uani 1 1 d
F4 F 0.53295(11) 0.21479(15) 0.07150(11) 0.0674(5) Uani 1 1 d
F5 F 0.38280(12) 0.23448(13) -0.03801(10) 0.0709(5) Uani 1 1 d
F6 F 0.25709(10) 0.05710(11) -0.04972(9) 0.0523(4) Uani 1 1 d
C7 C 0.22134(13) -0.17359(17) 0.13108(11) 0.0311(4) Uani 1 1 d
C8 C 0.16908(13) -0.07111(17) 0.14383(12) 0.0339(5) Uani 1 1 d
C9 C 0.12476(14) -0.0594(2) 0.20782(13) 0.0395(5) Uani 1 1 d
C10 C 0.13193(15) -0.1553(2) 0.26389(12) 0.0433(5) Uani 1 1 d
C11 C 0.18294(16) -0.2585(2) 0.25425(13) 0.0443(6) Uani 1 1 d
C12 C 0.22612(15) -0.26723(19) 0.18929(12) 0.0370(5) Uani 1 1 d
F8 F 0.15998(9) 0.02308(11) 0.08929(7) 0.0435(3) Uani 1 1 d
F9 F 0.07557(10) 0.04210(13) 0.21603(9) 0.0536(4) Uani 1 1 d
F10 F 0.08859(11) -0.14786(16) 0.32602(9) 0.0621(4) Uani 1 1 d
F11 F 0.18909(12) -0.35270(15) 0.30825(9) 0.0652(5) Uani 1 1 d
F12 F 0.27446(10) -0.37124(12) 0.18297(8) 0.0531(4) Uani 1 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 -1 0.1270
1 1 1 0.1050
1 -1 -1 0.1360
1 -1 1 0.0890
-1 1 -1 0.1150
-1 1 1 0.1410
-1 -1 1 0.2060
1 1 -1 0.1750
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 B C7 115.17(15) . .
N1 B N1 82.82(13) . 7_545
C7 B N1 113.42(16) . 7_545
N1 B C1 114.28(17) . .
C7 B C1 113.45(15) . .
N1 B C1 114.32(15) 7_545 .
N2 N1 B 130.31(16) . .
N2 N1 B 128.28(17) . 7_545
B N1 B 97.18(13) . 7_545
N3 N2 N1 177.5(2) . .
C2 C1 C6 114.85(18) . .
C2 C1 B 119.05(17) . .
C6 C1 B 125.97(17) . .
F2 C2 C3 117.71(18) . .
F2 C2 C1 118.48(17) . .
C3 C2 C1 123.8(2) . .
F3 C3 C2 121.2(2) . .
F3 C3 C4 119.8(2) . .
C2 C3 C4 119.0(2) . .
F4 C4 C3 120.4(2) . .
F4 C4 C5 120.0(2) . .
C3 C4 C5 119.65(19) . .
F5 C5 C6 121.0(2) . .
F5 C5 C4 119.3(2) . .
C6 C5 C4 119.7(2) . .
F6 C6 C5 116.86(18) . .
F6 C6 C1 120.09(17) . .
C5 C6 C1 123.0(2) . .
C8 C7 C12 114.38(19) . .
C8 C7 B 119.17(16) . .
C12 C7 B 126.44(18) . .
F8 C8 C9 117.57(18) . .
F8 C8 C7 118.01(19) . .
C9 C8 C7 124.42(18) . .
F9 C9 C8 121.00(19) . .
F9 C9 C10 120.3(2) . .
C8 C9 C10 118.7(2) . .
F10 C10 C11 120.5(2) . .
F10 C10 C9 120.2(2) . .
C11 C10 C9 119.2(2) . .
F11 C11 C10 119.3(2) . .
F11 C11 C12 120.3(2) . .
C10 C11 C12 120.4(2) . .
F12 C12 C11 117.52(18) . .
F12 C12 C7 119.7(2) . .
C11 C12 C7 122.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B N1 1.591(3) .
B C7 1.596(3) .
B N1 1.601(2) 7_545
B C1 1.607(3) .
N1 N2 1.241(2) .
N1 B 1.601(2) 7_545
N2 N3 1.113(3) .
C1 C2 1.382(3) .
C1 C6 1.387(3) .
C2 F2 1.353(2) .
C2 C3 1.372(3) .
C3 F3 1.340(3) .
C3 C4 1.372(3) .
C4 F4 1.336(2) .
C4 C5 1.374(4) .
C5 F5 1.334(3) .
C5 C6 1.370(3) .
C6 F6 1.345(2) .
C7 C8 1.385(3) .
C7 C12 1.391(3) .
C8 F8 1.350(2) .
C8 C9 1.373(3) .
C9 F9 1.331(3) .
C9 C10 1.382(3) .
C10 F10 1.333(3) .
C10 C11 1.367(3) .
C11 F11 1.345(2) .
C11 C12 1.374(3) .
C12 F12 1.340(3) .
