#------------------------------------------------------------------------------
#$Date: 2017-04-08 05:27:52 +0300 (Sat, 08 Apr 2017) $
#$Revision: 195277 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/57/1545707.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_1545707
loop_
_publ_author_name
'Ho, Peter Cheng-Wei'
'Jenkins, Hilary A.'
'Britten, James F.'
'Vargas-Baca, Ignacio'
_publ_section_title
;
 FDHALO17: Building new discrete supramolecular assemblies through the
 interaction of iso-tellurazole N-oxides with Lewis acids and bases
;
_journal_name_full               'Faraday Discuss.'
_journal_paper_doi               10.1039/C7FD00075H
_journal_year                    2017
_chemical_formula_moiety         'C15 H13 B F3 N2 O Te'
_chemical_formula_sum            'C15 H13 B F3 N2 O Te'
_chemical_formula_weight         432.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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
_audit_creation_date             2017-02-04
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-02-15 deposited with the CCDC.
2017-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.654(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.5091(15)
_cell_length_b                   6.9948(4)
_cell_length_c                   21.1123(13)
_cell_measurement_reflns_used    8098
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.732
_cell_measurement_theta_min      3.065
_cell_volume                     3145.4(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.999
_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  0.0398
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38448
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_min         3.065
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.926
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0485 before and 0.0391 after correction.
The Ratio of minimum to maximum transmission is 0.9074.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0307P)²+1.7342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0523
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2971
_reflns_number_total             3467
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7fd00075h2.cif
_cod_data_source_block           om1_a
_cod_database_code               1545707
_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   0.962
_shelx_estimated_absorpt_t_min   0.723
_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:
 C12(H12), C10(H10), C11(H11), C6(H6), C14(H14), C2(H2), C7(H7), C9(H9),
 C8(H8), C15(H15)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Te1 Te 0.27291(2) 0.46753(2) 0.43494(2) 0.01427(6) Uani 1 1 d .
F2 F 0.40710(7) 0.79164(19) 0.51946(7) 0.0243(3) Uani 1 1 d .
F1 F 0.36405(6) 0.6367(2) 0.57863(7) 0.0255(3) Uani 1 1 d .
F3 F 0.47078(6) 0.6706(2) 0.63417(8) 0.0311(4) Uani 1 1 d .
O1 O 0.42515(7) 0.4581(2) 0.54088(9) 0.0204(4) Uani 1 1 d .
N1 N 0.37334(8) 0.3963(3) 0.47779(10) 0.0148(4) Uani 1 1 d .
N2 N 0.16383(9) 0.4806(3) 0.36361(10) 0.0157(4) Uani 1 1 d .
C12 C 0.07320(10) 0.5510(3) 0.24971(12) 0.0148(4) Uani 1 1 d .
H12 H 0.0557 0.6013 0.2018 0.018 Uiso 1 1 calc R
C13 C 0.03444(10) 0.4716(3) 0.27397(12) 0.0143(4) Uani 1 1 d .
C10 C 0.20090(11) 0.2444(3) 0.22632(12) 0.0176(5) Uani 1 1 d .
H10 H 0.2320 0.3106 0.2206 0.021 Uiso 1 1 calc R
C3 C 0.38433(10) 0.2692(3) 0.44044(12) 0.0164(5) Uani 1 1 d .
C11 C 0.13729(10) 0.5551(3) 0.29632(12) 0.0153(5) Uani 1 1 d .
H11 H 0.1634 0.6126 0.2802 0.018 Uiso 1 1 calc R
C1 C 0.27121(10) 0.2605(3) 0.36138(12) 0.0155(5) Uani 1 1 d .
C6 C 0.16676(10) 0.0930(3) 0.30325(13) 0.0185(5) Uani 1 1 d .
H6 H 0.1747 0.0543 0.3502 0.022 Uiso 1 1 calc R
C5 C 0.21229(10) 0.1968(3) 0.29630(12) 0.0162(5) Uani 1 1 d .
C14 C 0.06230(10) 0.3987(4) 0.34459(12) 0.0176(5) Uani 1 1 d .
H14 H 0.0372 0.3458 0.3630 0.021 Uiso 1 1 calc R
C2 C 0.32884(10) 0.1997(3) 0.37701(12) 0.0173(5) Uani 1 1 d .
H2 H 0.3329 0.1100 0.3458 0.021 Uiso 1 1 calc R
C4 C 0.44880(11) 0.1983(4) 0.46288(13) 0.0229(5) Uani 1 1 d .
H4A H 0.4768 0.3073 0.4718 0.034 Uiso 1 1 calc GR
H4B H 0.4475 0.1184 0.4240 0.034 Uiso 1 1 calc GR
H4C H 0.4644 0.1225 0.5076 0.034 Uiso 1 1 calc GR
C7 C 0.11022(11) 0.0461(3) 0.24228(14) 0.0226(5) Uani 1 1 d .
H7 H 0.0792 -0.0224 0.2476 0.027 Uiso 1 1 calc R
C9 C 0.14425(11) 0.1953(3) 0.16519(13) 0.0216(5) Uani 1 1 d .
H9 H 0.1368 0.2278 0.1179 0.026 Uiso 1 1 calc R
C8 C 0.09884(11) 0.0994(4) 0.17324(13) 0.0239(5) Uani 1 1 d .
H8 H 0.0597 0.0698 0.1316 0.029 Uiso 1 1 calc R
C15 C 0.12678(10) 0.4044(4) 0.38740(12) 0.0188(5) Uani 1 1 d .
H15 H 0.1457 0.3529 0.4353 0.023 Uiso 1 1 calc R
B1 B 0.41600(12) 0.6454(4) 0.56873(14) 0.0183(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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_3
N1 Te1 N2 163.37(7) .
C1 Te1 N1 76.09(8) .
C1 Te1 N2 87.30(7) .
N1 O1 B1 114.11(16) .
O1 N1 Te1 129.00(13) .
C3 N1 Te1 115.26(15) .
C3 N1 O1 115.59(18) .
C11 N2 Te1 119.96(15) .
C11 N2 C15 119.1(2) .
C15 N2 Te1 120.85(15) .
C13 C12 H12 120.4 .
C11 C12 H12 120.4 .
C11 C12 C13 119.1(2) .
C12 C13 C13 120.1(2) 2
C14 C13 C12 118.4(2) .
C14 C13 C13 121.5(2) 2
C5 C10 H10 119.8 .
C9 C10 H10 119.8 .
C9 C10 C5 120.4(2) .
N1 C3 C2 114.2(2) .
N1 C3 C4 122.6(2) .
C2 C3 C4 123.2(2) .
N2 C11 C12 122.1(2) .
N2 C11 H11 119.0 .
C12 C11 H11 119.0 .
C5 C1 Te1 122.89(15) .
C2 C1 Te1 113.53(16) .
C2 C1 C5 123.5(2) .
C5 C6 H6 119.7 .
C7 C6 H6 119.7 .
C7 C6 C5 120.6(2) .
C10 C5 C1 119.9(2) .
C6 C5 C10 118.7(2) .
C6 C5 C1 121.3(2) .
C13 C14 H14 120.4 .
C15 C14 C13 119.1(2) .
C15 C14 H14 120.4 .
C3 C2 H2 119.6 .
C1 C2 C3 120.9(2) .
C1 C2 H2 119.6 .
C3 C4 H4A 109.5 .
C3 C4 H4B 109.5 .
C3 C4 H4C 109.5 .
H4A C4 H4B 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
C6 C7 H7 120.0 .
C6 C7 C8 119.9(2) .
C8 C7 H7 120.0 .
C10 C9 H9 120.0 .
C8 C9 C10 120.1(2) .
C8 C9 H9 120.0 .
C7 C8 H8 119.9 .
C9 C8 C7 120.2(2) .
C9 C8 H8 119.9 .
N2 C15 C14 122.2(2) .
N2 C15 H15 118.9 .
C14 C15 H15 118.9 .
F2 B1 O1 110.29(19) .
F1 B1 F2 109.1(2) .
F1 B1 O1 110.31(19) .
F3 B1 F2 111.6(2) .
F3 B1 F1 111.4(2) .
F3 B1 O1 104.13(19) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 N1 2.2185(18) .
Te1 N2 2.3324(19) .
Te1 C1 2.109(2) .
F2 B1 1.397(3) .
F1 B1 1.390(3) .
F3 B1 1.381(3) .
O1 N1 1.378(2) .
O1 B1 1.497(3) .
N1 C3 1.302(3) .
N2 C11 1.341(3) .
N2 C15 1.346(3) .
C12 H12 0.9500 .
C12 C13 1.398(3) .
C12 C11 1.381(3) .
C13 C13 1.478(4) 2
C13 C14 1.393(3) .
C10 H10 0.9500 .
C10 C5 1.401(3) .
C10 C9 1.392(3) .
C3 C2 1.441(3) .
C3 C4 1.492(3) .
C11 H11 0.9500 .
C1 C5 1.486(3) .
C1 C2 1.350(3) .
C6 H6 0.9500 .
C6 C5 1.399(3) .
C6 C7 1.385(3) .
C14 H14 0.9500 .
C14 C15 1.379(3) .
C2 H2 0.9500 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C7 H7 0.9500 .
C7 C8 1.393(4) .
C9 H9 0.9500 .
C9 C8 1.380(3) .
C8 H8 0.9500 .
C15 H15 0.9500 .
