#------------------------------------------------------------------------------
#$Date: 2020-07-07 04:00:53 +0300 (Tue, 07 Jul 2020) $
#$Revision: 254042 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/85/1558512.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_1558512
loop_
_publ_author_name
'Zhou, Benyu'
'Gabbaï, François P.'
_publ_section_title
;
 Redox-controlled chalcogen-bonding at tellurium: Impact on Lewis acidity
 and chloride anion transport properties
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02872J
_journal_year                    2020
_chemical_formula_moiety         'C16 H14 B F9 Te'
_chemical_formula_sum            'C16 H14 B F9 Te'
_chemical_formula_weight         515.68
_chemical_name_systematic
'pentafluorophenyl mesityl methyl telluronium tetrafluoroborate'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-05-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-20 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.705(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3770(14)
_cell_length_b                   11.7628(14)
_cell_length_c                   13.8733(17)
_cell_measurement_reflns_used    9013
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.38
_cell_volume                     1819.9(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      110.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44890
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.047
_diffrn_reflns_theta_min         2.378
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0889 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.8960.
The λ/2 correction factor is Not present.
;
_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    1.882
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_preparation       CDCl3/Et2O
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.137
_refine_diff_density_max         1.635
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         5331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0189P)²+2.6726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0623
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4670
_reflns_number_total             5331
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02872j2.cif
_cod_data_source_block           a_040_0m_a
_cod_database_code               1558512
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.799
_shelx_estimated_absorpt_t_min   0.722
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C)
;
_olex2_submission_original_sample_id A-040
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.57613(2) 0.53539(2) 0.66851(2) 0.02020(4) Uani 1 1 d . . . . .
F5 F 0.59448(12) 0.78892(11) 0.62012(11) 0.0273(3) Uani 1 1 d . . . . .
F9 F 0.69251(13) 0.47403(12) 0.50220(12) 0.0322(3) Uani 1 1 d . . . . .
F4 F 0.47898(14) 0.97996(12) 0.63060(13) 0.0373(3) Uani 1 1 d . . . . .
F6 F 0.73340(14) 0.37355(13) 0.65414(14) 0.0402(4) Uani 1 1 d . . . . .
F1 F 0.36809(14) 0.57811(14) 0.75761(14) 0.0400(4) Uani 1 1 d . . . . .
F3 F 0.31388(14) 0.97090(14) 0.70937(15) 0.0464(4) Uani 1 1 d . . . . .
F8 F 0.88360(14) 0.44075(18) 0.62041(14) 0.0497(5) Uani 1 1 d . . . . .
F2 F 0.25719(14) 0.76908(17) 0.77039(15) 0.0505(5) Uani 1 1 d . . . . .
F7 F 0.7694(2) 0.29749(16) 0.51895(15) 0.0620(6) Uani 1 1 d . . . . .
C2 C 0.56330(18) 0.41690(18) 0.77758(17) 0.0223(4) Uani 1 1 d . . . . .
C11 C 0.48760(18) 0.67898(18) 0.69224(17) 0.0213(4) Uani 1 1 d . . . . .
C7 C 0.6042(2) 0.4392(2) 0.88734(18) 0.0284(5) Uani 1 1 d . . . . .
C3 C 0.51326(18) 0.31180(18) 0.73257(17) 0.0218(4) Uani 1 1 d . . . . .
C16 C 0.51172(18) 0.78287(18) 0.65876(17) 0.0221(4) Uani 1 1 d . . . . .
C1 C 0.7519(2) 0.5994(2) 0.7580(2) 0.0337(5) Uani 1 1 d . . . . .
H1A H 0.748625 0.666139 0.798878 0.051 Uiso 1 1 calc GR . . . .
H1B H 0.786594 0.621046 0.709104 0.051 Uiso 1 1 calc GR . . . .
H1C H 0.801794 0.540600 0.807207 0.051 Uiso 1 1 calc GR . . . .
C8 C 0.4631(2) 0.2863(2) 0.61439(19) 0.0286(5) Uani 1 1 d . . . . .
H8A H 0.400053 0.341419 0.574515 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.429281 0.209388 0.600742 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.527279 0.291527 0.591225 0.043 Uiso 1 1 calc GR . . . .
C4 C 0.5080(2) 0.22776(19) 0.80107(19) 0.0258(4) Uani 1 1 d . . . . .
H4 H 0.475955 0.155479 0.772282 0.031 Uiso 1 1 calc R . . . .
C5 C 0.5481(2) 0.2461(2) 0.9100(2) 0.0307(5) Uani 1 1 d . . . . .
C10 C 0.6551(3) 0.5510(2) 0.9393(2) 0.0397(6) Uani 1 1 d . . . . .
H10A H 0.741411 0.552746 0.959360 0.060 Uiso 1 1 calc GR . . . .
H10B H 0.641699 0.560381 1.003479 0.060 Uiso 1 1 calc GR . . . .
H10C H 0.615565 0.612958 0.889070 0.060 Uiso 1 1 calc GR . . . .
C6 C 0.5953(2) 0.3519(2) 0.9511(2) 0.0335(5) Uani 1 1 d . . . . .
H6 H 0.622514 0.365227 1.025555 0.040 Uiso 1 1 calc R . . . .
C12 C 0.3990(2) 0.6764(2) 0.72783(19) 0.0276(4) Uani 1 1 d . . . . .
C15 C 0.4537(2) 0.88072(19) 0.66304(18) 0.0269(4) Uani 1 1 d . . . . .
C13 C 0.3407(2) 0.7737(2) 0.7338(2) 0.0329(5) Uani 1 1 d . . . . .
B1 B 0.7704(2) 0.3946(2) 0.5725(2) 0.0279(5) Uani 1 1 d . . . . .
C9 C 0.5387(3) 0.1542(2) 0.9813(2) 0.0453(7) Uani 1 1 d . . . . .
H9A H 0.487357 0.092879 0.937323 0.068 Uiso 1 1 calc GR . . . .
H9B H 0.503794 0.185817 1.026885 0.068 Uiso 1 1 calc GR . . . .
H9C H 0.618724 0.124054 1.026318 0.068 Uiso 1 1 calc GR . . . .
C14 C 0.3685(2) 0.8760(2) 0.7021(2) 0.0315(5) 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'
B B 0.0013 0.0007 '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'
Te Te -0.5308 1.6751 '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
C2 Te1 F6 82.68(7) . . ?
C2 Te1 C11 102.14(8) . . ?
C2 Te1 C1 101.06(10) . . ?
C11 Te1 F6 168.56(7) . . ?
C11 Te1 C1 95.43(9) . . ?
C1 Te1 F6 73.36(8) . . ?
B1 F6 Te1 114.54(13) . . ?
C7 C2 Te1 123.30(16) . . ?
C3 C2 Te1 114.73(15) . . ?
C3 C2 C7 121.9(2) . . ?
C16 C11 Te1 116.79(15) . . ?
C12 C11 Te1 125.57(17) . . ?
C12 C11 C16 117.3(2) . . ?
C2 C7 C10 124.3(2) . . ?
C6 C7 C2 117.4(2) . . ?
C6 C7 C10 118.3(2) . . ?
C2 C3 C8 123.6(2) . . ?
C4 C3 C2 117.7(2) . . ?
C4 C3 C8 118.8(2) . . ?
F5 C16 C11 119.42(18) . . ?
F5 C16 C15 118.4(2) . . ?
C15 C16 C11 122.2(2) . . ?
C5 C4 C3 122.2(2) . . ?
C4 C5 C6 118.3(2) . . ?
C4 C5 C9 120.8(2) . . ?
C6 C5 C9 120.9(2) . . ?
C5 C6 C7 122.4(2) . . ?
F1 C12 C11 120.4(2) . . ?
F1 C12 C13 118.3(2) . . ?
C13 C12 C11 121.3(2) . . ?
F4 C15 C16 121.0(2) . . ?
F4 C15 C14 119.9(2) . . ?
C16 C15 C14 119.1(2) . . ?
F2 C13 C12 120.1(3) . . ?
F2 C13 C14 119.9(2) . . ?
C12 C13 C14 120.0(2) . . ?
F9 B1 F6 108.21(19) . . ?
F8 B1 F9 108.9(2) . . ?
F8 B1 F6 107.3(2) . . ?
F7 B1 F9 110.0(2) . . ?
F7 B1 F6 111.1(2) . . ?
F7 B1 F8 111.2(2) . . ?
F3 C14 C15 119.7(2) . . ?
F3 C14 C13 120.3(2) . . ?
C13 C14 C15 120.0(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
Te1 F6 2.7908(15) . ?
Te1 C2 2.113(2) . ?
Te1 C11 2.115(2) . ?
Te1 C1 2.121(2) . ?
F5 C16 1.348(2) . ?
F9 B1 1.392(3) . ?
F4 C15 1.336(3) . ?
F6 B1 1.415(3) . ?
F1 C12 1.338(3) . ?
F3 C14 1.331(3) . ?
F8 B1 1.375(3) . ?
F2 C13 1.336(3) . ?
F7 B1 1.360(3) . ?
C2 C7 1.405(3) . ?
C2 C3 1.402(3) . ?
C11 C16 1.385(3) . ?
C11 C12 1.385(3) . ?
C7 C10 1.501(3) . ?
C7 C6 1.391(3) . ?
C3 C8 1.510(3) . ?
C3 C4 1.392(3) . ?
C16 C15 1.372(3) . ?
C4 C5 1.388(3) . ?
C5 C6 1.389(4) . ?
C5 C9 1.503(3) . ?
C12 C13 1.374(3) . ?
C15 C14 1.379(4) . ?
C13 C14 1.375(4) . ?
