FDHALO17: Building new discrete supramolecular assemblies through the interaction of iso-tellurazole N-oxides with Lewis acids and bases
Ho, Peter Cheng-Wei; Jenkins, Hilary A.; Britten, James F.; Vargas-Baca, Ignacio; Faraday Discuss.  (2017) –; doi:10.1039/C7FD00075H

data_1545709
_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         'C34 H41 B F3 N3 O Te'
_chemical_formula_sum            'C34 H41 B F3 N3 O Te'
_chemical_formula_weight         703.11
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-02-14
_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                 102.005(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7711(15)
_cell_length_b                   16.584(2)
_cell_length_c                   19.770(3)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.580
_cell_measurement_theta_min      2.290
_cell_volume                     3454.2(8)
_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      99.95
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38007
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_min         1.053
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.7673
_exptl_absorpt_correction_T_min  0.6193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0831 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.8071.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_refine_diff_density_max         4.514
_refine_diff_density_min         -3.063
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7956
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.1063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1294P)^2^+52.5642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2678
_refine_ls_wR_factor_ref         0.2753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7001
_reflns_number_total             7956
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7fd00075h2.cif
_cod_data_source_block           ph6445th
_cod_database_code               1545709
_shelx_estimated_absorpt_t_max   0.839
_shelx_estimated_absorpt_t_min   0.713
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8899(16) 0.1101(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C20(H20), C17(H17), C32(H32), C29(H29)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C4(H4), C13(H13), C9(H9), C27(H27), C15(H15), C7(H7), C25(H25),
 C3(H3), C26(H26), C14(H14), C6(H6), C5(H5)
4.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C19(H19A,H19B,
 H19C), C34(H34A,H34B,H34C), C30(H30A,H30B,H30C), C21(H21A,H21B,H21C), C31(H31A,
 H31B,H31C)
;
_shelx_res_checksum              83887
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'