Brønsted and Lewis acid adducts of triazenes.
Landman, Iris R.; Suleymanov, Abdusalom A.; Fadaei-Tirani, Farzaneh; Scopelliti, Rosario; Chadwick, F. Mark; Severin, Kay; Dalton transactions (Cambridge, England : 2003) 49 (2020) 2317–2322; doi:10.1039/d0dt00049c

data_7703447
_publ_section_title
;
 Br\/onsted and Lewis acid adducts of triazenes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2317
_journal_page_last               2322
_journal_paper_doi               10.1039/d0dt00049c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C12 H20 N3, C F3 O3 S'
_chemical_formula_sum            'C13 H20 F3 N3 O3 S'
_chemical_formula_weight         355.38
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-08-15
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.07.31 svn.r3643 for OlexSys, GUI svn.r5859)
;
_audit_update_record
;
2019-11-20 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.100(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0352(3)
_cell_length_b                   25.0842(6)
_cell_length_c                   8.6190(3)
_cell_measurement_reflns_used    3838
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      75.5540
_cell_measurement_theta_min      5.4060
_cell_volume                     1732.77(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -115.00 -15.00   1.00    5.00    --  -43.01 -57.00 120.00  100
  2  \w   -118.00 -84.00   1.00    5.00    --  -43.01 -99.00-150.00   34
  3  \w   -107.00 -10.00   1.00    5.00    --  -43.01 -77.00-120.00   97
  4  \w   -123.00 -88.00   1.00    5.00    --  -43.01 -99.00 -90.00   35
  5  \w     49.00  76.00   1.00    5.00    --   43.01-125.00-180.00   27
  6  \w      1.00  58.00   1.00    5.00    --   43.01 -99.00   0.00   57
  7  \w     28.00  91.00   1.00    5.00    --   43.01-125.00  90.00   63
  8  \w     37.00 138.00   1.00   20.00    --  112.00 -30.00 -60.00  101
  9  \w     34.00  82.00   1.00   20.00    --  112.00 -94.00 -60.00   48
 10  \w     73.00 108.00   1.00   20.00    --  112.00 -94.00  60.00   35
 11  \w    131.00 164.00   1.00   20.00    --  112.00 -15.00 120.00   33
 12  \w     65.00 113.00   1.00   20.00    --  112.00-111.00  60.00   48
 13  \w     84.00 110.00   1.00   20.00    --  112.00-111.00 -90.00   26
 14  \w     29.00  95.00   1.00   20.00    --  112.00 -94.00 -30.00   66
 15  \w     30.00 107.00   1.00   20.00    --  112.00 -15.00 120.00   77
 16  \w     44.00 111.00   1.00   20.00    --  112.00-111.00 150.00   67
 17  \w    109.00 135.00   1.00   20.00    --  112.00 -45.00 120.00   26
 18  \w    147.00 173.00   1.00   20.00    --  112.00  45.00 -60.00   26
 19  \w     58.00 108.00   1.00   20.00    --  112.00-111.00  30.00   50
 20  \w     44.00 110.00   1.00   20.00    --  112.00 -94.00 150.00   66
 21  \w     36.00  63.00   1.00   20.00    --  112.00-111.00 -30.00   27
 22  \w     87.00 113.00   1.00   20.00    --  112.00-111.00 -30.00   26
 23  \w     91.00 177.00   1.00   20.00    --  112.00  15.00  60.00   86
 24  \w     47.00 109.00   1.00   20.00    --  112.00-111.00-120.00   62
 25  \w     45.00  74.00   1.00   20.00    --  112.00 -61.00  30.00   29
 26  \w     50.00  76.00   1.00   20.00    --  112.00 -61.00 150.00   26
 27  \w     90.00 135.00   1.00   20.00    --  112.00 -61.00 150.00   45
 28  \w     40.00  68.00   1.00   20.00    --  112.00 -45.00 120.00   28
 29  \w     36.00  80.00   1.00   20.00    --  112.00-111.00 120.00   44
 30  \w     93.00 174.00   1.00   20.00    --  112.00  45.00 120.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1689572000
_diffrn_orient_matrix_UB_12      0.0093033000
_diffrn_orient_matrix_UB_13      0.0921056000
_diffrn_orient_matrix_UB_21      -0.0683823000
_diffrn_orient_matrix_UB_22      -0.0259975000
_diffrn_orient_matrix_UB_23      0.1444216000
_diffrn_orient_matrix_UB_31      0.0610686000
_diffrn_orient_matrix_UB_32      -0.0548896000
_diffrn_orient_matrix_UB_33      -0.0523715000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16441
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.837
_diffrn_reflns_theta_min         5.439
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.095
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.56a (Rigaku Oxford Diffraction, 2019)
 Numerical absorption correction based on Gaussian integration over
 a multifaceted crystal model.
 Empirical absorption correction using spherical harmonics
 as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0540P)^2^+0.4878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2746
_reflns_number_total             3623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00049c2.cif
_cod_data_source_block           il310
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7703444--7703450.cif.
;
_cod_original_cell_volume        1732.76(10)
_cod_database_code               7703447
_shelx_shelxl_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C13 H20 N3 O3 F3 S1'
_shelx_estimated_absorpt_t_max   0.867
_shelx_estimated_absorpt_t_min   0.664
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 Ternary CH refined with riding coordinates:
 C7(H7), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_shelx_res_checksum              72180
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.857
_oxdiff_exptl_absorpt_empirical_full_min 0.489