#------------------------------------------------------------------------------
#$Date: 2021-04-16 11:46:56 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/13/4341317.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_4341317
loop_
_publ_author_name
'Koppe, Karsten'
'Haner, Jamie'
'Mercier, Hélène P A'
'Frohn, Hermann-J'
'Schrobilgen, Gary J.'
_publ_section_title
;
 Xenon(IV)-Carbon Bond of [C6F5XeF2](+); Structural Characterization and
 Bonding of [C6F5XeF2][BF4], [C6F5XeF2][BF4]·2HF, and
 [C6F5XeF2][BF4]·nNCCH 3 (n = 1, 2); and the Fluorinating
 Properties of [C6F5XeF2][BF4].
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11640
_journal_page_last               11661
_journal_paper_doi               10.1021/ic501831j
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C9 H4.5 B F11 N1.5 Xe'
_chemical_formula_weight         484.75
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 103.213(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            16
_cell_length_a                   12.752(5)
_cell_length_b                   23.520(5)
_cell_length_c                   19.398(5)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.94
_cell_volume                     5664(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            83113
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    2.556
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2.0-2 (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.253
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0529P)²+25.9231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                5275
_reflns_number_total             6455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501831j_si_002.cif
_cod_data_source_block           '[C6F5XeF2][BF4]1.5CH3CN'
_cod_depositor_comments
;
Adding full bibliography for 4341317--4341319.cif.

2021-04-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C36 H18 B4 F44 N6 Xe4'
_cod_original_formula_weight         1939.00
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4341317
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
_atom_site_refinement_flags
Xe3 Xe 0.5000 0.302931(14) -0.2500 0.02177(9) Uani 1 2 d S
Xe2 Xe 0.0000 0.159820(13) -0.2500 0.02214(9) Uani 1 2 d S
Xe1 Xe -0.009847(19) 0.312623(11) 0.008767(13) 0.02836(8) Uani 1 1 d .
F34 F 0.5000 0.04327(14) -0.2500 0.0364(8) Uani 1 2 d S
F32 F 0.31480(17) 0.21537(11) -0.30313(13) 0.0308(5) Uani 1 1 d .
F12 F -0.19059(17) 0.22155(10) -0.04043(13) 0.0300(5) Uani 1 1 d .
F22 F 0.1703(2) 0.24731(11) -0.17148(13) 0.0377(6) Uani 1 1 d .
F8 F -0.13706(19) 0.29317(10) -0.14274(12) 0.0320(5) Uani 1 1 d .
F3 F 0.1539(2) 0.34223(10) 0.14425(13) 0.0376(6) Uani 1 1 d .
F33 F 0.3164(2) 0.09988(11) -0.30744(13) 0.0380(6) Uani 1 1 d .
F23 F 0.1678(3) 0.36352(12) -0.16946(14) 0.0508(8) Uani 1 1 d .
F13 F -0.1811(2) 0.10680(12) -0.04848(16) 0.0482(7) Uani 1 1 d .
F7 F -0.2695(2) 0.34601(12) -0.21224(14) 0.0402(6) Uani 1 1 d .
F37 F 0.4377(2) 0.29380(10) -0.16832(12) 0.0331(5) Uani 1 1 d .
F1 F 0.1630(2) 0.39818(11) 0.05127(13) 0.0363(6) Uani 1 1 d .
F2 F 0.1713(2) 0.43771(11) 0.15925(14) 0.0428(6) Uani 1 1 d .
F4 F 0.3122(2) 0.38520(12) 0.13850(17) 0.0491(7) Uani 1 1 d .
C31 C 0.5000 0.2151(2) -0.2500 0.0183(10) Uani 1 2 d S
C37 C 0.4170(4) 0.43740(18) -0.3606(2) 0.0336(9) Uani 1 1 d .
F18 F -0.09135(19) 0.29778(12) 0.07930(13) 0.0355(6) Uani 1 1 d .
F14 F 0.0099(3) 0.05388(13) -0.00888(19) 0.0652(10) Uani 1 1 d .
F27 F 0.0310(2) 0.17023(11) -0.34254(12) 0.0391(6) Uani 1 1 d .
F17 F 0.0766(2) 0.31404(12) -0.06150(13) 0.0393(6) Uani 1 1 d .
F15 F 0.1926(3) 0.11248(16) 0.03963(17) 0.0634(10) Uani 1 1 d .
F16 F 0.18411(19) 0.22872(14) 0.04618(15) 0.0470(7) Uani 1 1 d .
F6 F -0.2653(3) 0.33427(14) -0.09579(16) 0.0580(9) Uani 1 1 d .
F5 F -0.1390(2) 0.38817(13) -0.1304(2) 0.0617(9) Uani 1 1 d .
F24 F 0.0000 0.41943(15) -0.2500 0.0601(13) Uani 1 2 d S
C33 C 0.4066(3) 0.12842(17) -0.2793(2) 0.0254(8) Uani 1 1 d .
C34 C 0.5000 0.0998(2) -0.2500 0.0266(11) Uani 1 2 d S
C24 C 0.0000 0.3624(2) -0.2500 0.0371(15) Uani 1 2 d S
N11 N -0.0713(3) 0.41794(18) 0.0457(2) 0.0470(11) Uani 1 1 d .
N31 N 0.4787(3) 0.40600(16) -0.3310(2) 0.0406(9) Uani 1 1 d .
C32 C 0.4048(3) 0.18705(16) -0.27839(19) 0.0227(7) Uani 1 1 d .
C13 C -0.0926(4) 0.1370(2) -0.0256(2) 0.0356(10) Uani 1 1 d .
N21 N 0.0751(3) 0.05809(16) -0.2982(2) 0.0388(9) Uani 1 1 d .
C23 C 0.0853(4) 0.33429(18) -0.2090(2) 0.0346(10) Uani 1 1 d .
C38 C 0.3369(4) 0.4776(2) -0.3988(3) 0.0452(12) Uani 1 1 d .
H10C H 0.3295 0.4729 -0.4498 0.054 Uiso 1 1 calc R
H10A H 0.3602 0.5165 -0.3850 0.054 Uiso 1 1 calc R
H10B H 0.2674 0.4704 -0.3870 0.054 Uiso 1 1 calc R
C22 C 0.0875(3) 0.27586(18) -0.2091(2) 0.0289(8) Uani 1 1 d .
C12 C -0.0975(3) 0.19560(17) -0.0218(2) 0.0261(8) Uani 1 1 d .
C11 C -0.0032(3) 0.22508(17) 0.00160(19) 0.0255(8) Uani 1 1 d .
C18 C -0.0617(4) 0.52111(19) 0.0875(2) 0.0363(10) Uani 1 1 d .
H30C H 0.0127 0.5347 0.0949 0.044 Uiso 1 1 calc R
H30A H -0.0854 0.5238 0.1320 0.044 Uiso 1 1 calc R
H30B H -0.1086 0.5445 0.0514 0.044 Uiso 1 1 calc R
C14 C 0.0063(4) 0.1101(2) -0.0060(3) 0.0438(12) Uani 1 1 d .
B2 B -0.2038(4) 0.3405(2) -0.1447(3) 0.0311(10) Uani 1 1 d .
C28 C 0.2118(3) -0.02327(17) -0.2914(3) 0.0338(10) Uani 1 1 d .
H20C H 0.2352 -0.0366 -0.2424 0.041 Uiso 1 1 calc R
H20A H 0.2743 -0.0094 -0.3079 0.041 Uiso 1 1 calc R
H20B H 0.1783 -0.0548 -0.3216 0.041 Uiso 1 1 calc R
C27 C 0.1359(3) 0.02155(18) -0.2947(2) 0.0328(9) Uani 1 1 d .
C16 C 0.0967(3) 0.1988(2) 0.0226(2) 0.0346(10) Uani 1 1 d .
C21 C 0.0000 0.2484(2) -0.2500 0.0253(11) Uani 1 2 d S
C17 C -0.0670(3) 0.4642(2) 0.0649(2) 0.0336(9) Uani 1 1 d .
C15 C 0.1002(4) 0.1403(2) 0.0182(2) 0.0433(12) Uani 1 1 d .
B1 B 0.2003(4) 0.3914(2) 0.1242(3) 0.0314(10) 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
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'
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'
Xe Xe -0.4205 1.9578 '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_
_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
F37 Xe3 F37 167.29(14) 2_654 .
F37 Xe3 C31 83.65(7) 2_654 .
F37 Xe3 C31 83.65(7) . .
F27 Xe2 F27 165.49(15) 2_554 .
F27 Xe2 C21 82.75(8) 2_554 .
F27 Xe2 C21 82.75(8) . .
F18 Xe1 F17 170.46(12) . .
F18 Xe1 C11 84.52(13) . .
F17 Xe1 C11 86.05(13) . .
C32 C31 C32 122.9(5) . 2_654
C32 C31 Xe3 118.5(2) . .
C32 C31 Xe3 118.5(2) 2_654 .
N31 C37 C38 179.7(5) . .
F33 C33 C34 120.5(4) . .
F33 C33 C32 119.5(4) . .
C34 C33 C32 120.0(4) . .
F34 C34 C33 119.4(3) . 2_654
F34 C34 C33 119.4(3) . .
C33 C34 C33 121.3(5) 2_654 .
F24 C24 C23 119.0(3) . 2_554
F24 C24 C23 119.0(3) . .
C23 C24 C23 122.0(5) 2_554 .
F32 C32 C33 121.0(3) . .
F32 C32 C31 121.1(4) . .
C33 C32 C31 117.8(4) . .
F13 C13 C12 120.6(4) . .
F13 C13 C14 120.0(4) . .
C12 C13 C14 119.4(4) . .
F23 C23 C24 120.2(4) . .
F23 C23 C22 120.0(4) . .
C24 C23 C22 119.9(4) . .
F22 C22 C21 121.4(4) . .
F22 C22 C23 121.5(4) . .
C21 C22 C23 117.2(4) . .
F12 C12 C11 121.8(4) . .
F12 C12 C13 119.9(4) . .
C11 C12 C13 118.3(4) . .
C12 C11 C16 123.2(4) . .
C12 C11 Xe1 118.6(3) . .
C16 C11 Xe1 118.2(3) . .
F14 C14 C15 119.4(5) . .
F14 C14 C13 118.9(5) . .
C15 C14 C13 121.7(4) . .
F6 B2 F5 111.0(4) . .
F6 B2 F7 110.2(4) . .
F5 B2 F7 108.4(4) . .
F6 B2 F8 109.8(4) . .
F5 B2 F8 107.9(4) . .
F7 B2 F8 109.4(4) . .
N21 C27 C28 178.9(5) . .
F16 C16 C15 121.4(4) . .
F16 C16 C11 120.8(4) . .
C15 C16 C11 117.8(4) . .
C22 C21 C22 123.9(5) . 2_554
C22 C21 Xe2 118.1(3) . .
C22 C21 Xe2 118.1(3) 2_554 .
N11 C17 C18 179.2(5) . .
F15 C15 C14 119.6(5) . .
F15 C15 C16 120.7(5) . .
C14 C15 C16 119.7(4) . .
F2 B1 F1 110.0(4) . .
F2 B1 F3 109.8(4) . .
F1 B1 F3 108.0(3) . .
F2 B1 F4 111.2(4) . .
F1 B1 F4 108.1(4) . .
F3 B1 F4 109.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Xe3 F37 1.940(2) 2_654
Xe3 F37 1.940(2) .
Xe3 C31 2.066(5) .
Xe2 F27 1.940(2) 2_554
Xe2 F27 1.940(2) .
Xe2 C21 2.083(5) .
Xe1 F18 1.930(2) .
Xe1 F17 1.939(2) .
Xe1 C11 2.067(4) .
F34 C34 1.330(6) .
F32 C32 1.319(4) .
F12 C12 1.310(5) .
F22 C22 1.321(5) .
F8 B2 1.396(5) .
F3 B1 1.395(5) .
F33 C33 1.336(4) .
F23 C23 1.341(5) .
F13 C13 1.322(5) .
F7 B2 1.391(5) .
F1 B1 1.394(5) .
F2 B1 1.378(6) .
F4 B1 1.397(5) .
C31 C32 1.380(4) .
C31 C32 1.380(4) 2_654
C37 N31 1.135(6) .
C37 C38 1.463(7) .
F14 C14 1.326(6) .
F15 C15 1.328(5) .
F16 C16 1.310(5) .
F6 B2 1.370(6) .
F5 B2 1.383(6) .
F24 C24 1.342(7) .
C33 C34 1.372(5) .
C33 C32 1.379(6) .
C34 C33 1.372(5) 2_654
C24 C23 1.363(6) 2_554
C24 C23 1.363(6) .
N11 C17 1.146(6) .
C13 C12 1.381(6) .
C13 C14 1.384(7) .
N21 C27 1.149(6) .
C23 C22 1.375(6) .
C22 C21 1.374(5) .
C12 C11 1.372(5) .
C11 C16 1.391(6) .
C18 C17 1.406(6) .
C14 C15 1.378(8) .
C28 C27 1.423(6) .
C16 C15 1.380(7) .
C21 C22 1.374(5) 2_554
