#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/02/7010277.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7010277
loop_
_publ_author_name
'Fraenk, Wolfgang'
'Klapötke, Thomas M.'
'Krumm, Burkhard'
'Nöth, Heinrich'
'Suter, Max'
'Warchhold, Marcus'
_publ_contact_author
;
      Heinrich Nöth
      Institut für anorganische Chemie
      Universität München
      Butenandtstr. 5-13 (Haus D)
      81377 München
      Bundesrepublik Deutschland
;
_publ_section_title
;
 Oligomeric pentafluorophenylboron azides
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4635
_journal_paper_doi               10.1039/b007626k
_journal_year                    2000
_chemical_formula_sum            'C11 H5 B F5 N7'
_chemical_formula_weight         341.03
_chemical_name_systematic
; 
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-CIF-file updated by CIFRTF'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5637(6)
_cell_length_b                   13.0402(10)
_cell_length_c                   13.4308(9)
_cell_measurement_reflns_used    193
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      1.00
_cell_measurement_theta_min      20.00
_cell_volume                     1324.71(17)
_computing_cell_refinement       'SMART (V4.C50)'
_computing_data_collection       'SMART (V4.C50)'
_computing_data_reduction        'SAINT (V4.D50)'
_computing_molecular_graphics    'XP (SHELXTL-Ver.5)'
_computing_publication_material  'SHELXL (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.812
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_device_type  'Siemens SMART Area-detector'
_diffrn_measurement_method       Hemisphere
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7697
_diffrn_reflns_theta_full        28.93
_diffrn_reflns_theta_max         28.93
_diffrn_reflns_theta_min         2.18
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.691109
_exptl_absorpt_correction_T_min  0.980584
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0597P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                2131
_reflns_number_total             2687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007626k.txt
_cod_data_source_block           d:\frames\wolfi6\work\wolfi6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'mixed ' changed to
'mixed' 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:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'geometrically' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7010277
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.83386(16) 0.78748(9) 0.68703(12) 0.0441(3) Uani 1 1 d . . .
F5 F 0.21102(17) 0.77093(11) 0.65631(12) 0.0520(4) Uani 1 1 d . . .
F2 F 0.86353(19) 0.62585(10) 0.56669(12) 0.0572(4) Uani 1 1 d . . .
C1 C 0.5208(3) 0.78832(15) 0.67867(17) 0.0327(5) Uani 1 1 d . . .
F4 F 0.2443(2) 0.61209(11) 0.53528(12) 0.0641(5) Uani 1 1 d . . .
N6 N 0.6653(2) 0.77816(15) 0.87516(15) 0.0378(4) Uani 1 1 d . . .
N1 N 0.6316(2) 0.97607(13) 0.70928(13) 0.0305(4) Uani 1 1 d . . .
C6 C 0.3766(3) 0.73860(17) 0.63684(19) 0.0384(5) Uani 1 1 d . . .
N2 N 0.3335(2) 0.93703(14) 0.76740(17) 0.0418(5) Uani 1 1 d . . .
F3 F 0.5708(2) 0.53717(11) 0.48770(12) 0.0667(5) Uani 1 1 d . . .
C4 C 0.5542(4) 0.61809(17) 0.5495(2) 0.0470(6) Uani 1 1 d . . .
C10 C 0.6672(3) 1.10165(17) 0.5828(2) 0.0403(6) Uani 1 1 d . . .
C2 C 0.6826(3) 0.74621(15) 0.65146(17) 0.0353(5) Uani 1 1 d . . .
N5 N 0.5881(2) 0.85748(14) 0.86017(16) 0.0391(5) Uani 1 1 d . . .
N3 N 0.2232(2) 0.90344(14) 0.82403(17) 0.0399(5) Uani 1 1 d . . .
N7 N 0.7383(3) 0.70576(16) 0.89859(18) 0.0513(6) Uani 1 1 d . . .
C7 C 0.7914(3) 1.00173(16) 0.7468(2) 0.0375(6) Uani 1 1 d . . .
C11 C 0.5703(3) 1.02523(17) 0.62863(18) 0.0361(5) Uani 1 1 d . . .
N4 N 0.1118(3) 0.87891(17) 0.8749(2) 0.0559(6) Uani 1 1 d . . .
B1 B 0.5144(3) 0.88474(19) 0.7562(2) 0.0332(6) Uani 1 1 d . . .
C8 C 0.8929(3) 1.07643(18) 0.7030(2) 0.0443(6) Uani 1 1 d . . .
C3 C 0.7017(3) 0.66271(17) 0.5896(2) 0.0422(6) Uani 1 1 d . . .
C5 C 0.3907(3) 0.65563(17) 0.5739(2) 0.0450(6) Uani 1 1 d . . .
C9 C 0.8316(3) 1.12672(17) 0.6197(2) 0.0420(6) Uani 1 1 d . . .
H10 H 0.610(3) 1.1327(18) 0.5310(19) 0.037(6) Uiso 1 1 d . . .
H8 H 1.004(4) 1.0923(19) 0.7308(19) 0.050(7) Uiso 1 1 d . . .
H11 H 0.452(3) 1.0059(15) 0.6067(16) 0.032(6) Uiso 1 1 d . . .
H9 H 0.902(3) 1.173(2) 0.589(2) 0.050(7) Uiso 1 1 d . . .
H7 H 0.833(3) 0.9643(19) 0.8081(19) 0.047(7) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
C6 C1 C2 113.63(19) . . ?
C6 C1 B1 126.48(19) . . ?
C2 C1 B1 119.86(18) . . ?
N7 N6 N5 173.5(3) . . ?
C11 N1 C7 119.46(19) . . ?
C11 N1 B1 118.58(17) . . ?
C7 N1 B1 121.92(18) . . ?
F5 C6 C5 115.9(2) . . ?
F5 C6 C1 120.4(2) . . ?
C5 C6 C1 123.7(2) . . ?
N3 N2 B1 121.00(19) . . ?
F3 C4 C3 119.9(2) . . ?
F3 C4 C5 120.8(2) . . ?
C3 C4 C5 119.3(2) . . ?
C9 C10 C11 119.3(2) . . ?
F1 C2 C3 116.04(19) . . ?
F1 C2 C1 119.66(18) . . ?
C3 C2 C1 124.3(2) . . ?
N6 N5 B1 121.6(2) . . ?
N4 N3 N2 174.3(2) . . ?
N1 C7 C8 121.1(2) . . ?
N1 C11 C10 121.4(2) . . ?
N2 B1 N5 109.5(2) . . ?
N2 B1 N1 101.55(16) . . ?
N5 B1 N1 108.94(18) . . ?
N2 B1 C1 115.51(19) . . ?
N5 B1 C1 112.84(18) . . ?
N1 B1 C1 107.68(19) . . ?
C7 C8 C9 119.9(2) . . ?
F2 C3 C4 119.9(2) . . ?
F2 C3 C2 120.9(2) . . ?
C4 C3 C2 119.2(2) . . ?
F4 C5 C4 119.9(2) . . ?
F4 C5 C6 120.2(2) . . ?
C4 C5 C6 119.9(2) . . ?
C8 C9 C10 118.9(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C2 1.352(2) . ?
F5 C6 1.347(3) . ?
F2 C3 1.350(3) . ?
C1 C6 1.388(3) . ?
C1 C2 1.390(3) . ?
C1 B1 1.633(3) . ?
F4 C5 1.349(3) . ?
N6 N7 1.138(3) . ?
N6 N5 1.205(3) . ?
N1 C11 1.341(3) . ?
N1 C7 1.352(3) . ?
N1 B1 1.612(3) . ?
C6 C5 1.377(4) . ?
N2 N3 1.211(3) . ?
N2 B1 1.537(3) . ?
F3 C4 1.348(3) . ?
C4 C3 1.369(4) . ?
C4 C5 1.370(4) . ?
C10 C9 1.378(4) . ?
C10 C11 1.382(3) . ?
C2 C3 1.378(3) . ?
N5 B1 1.546(3) . ?
N3 N4 1.130(3) . ?
C7 C8 1.373(3) . ?
C8 C9 1.377(4) . ?
