Oxidation of Electron Donor-Substituted Verdazyls: Building Blocks for Molecular Switches.
Haller, Benjamin C.; Chambers, Dallas; Cheng, Ran; Chemistruck, Victoria; Hom, Timothy F.; Li, Zhengzheng; Nguyen, Jeffrey; Ichimura, Andrew; Brook, David J. R.; The journal of physical chemistry. A 119 (2015) 10750–10760; doi:10.1021/acs.jpca.5b09295

data_1554003
_publ_section_title
;
 Oxidation of Electron Donor-Substituted Verdazyls: Building Blocks for
 Molecular Switches.
;
_journal_issue                   43
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              10750
_journal_page_last               10760
_journal_paper_doi               10.1021/acs.jpca.5b09295
_journal_volume                  119
_journal_year                    2015
_chemical_formula_moiety         'C16 H25 N5 O, C F3 O3 S'
_chemical_formula_sum            'C17 H25 F3 N5 O4 S'
_chemical_formula_weight         452.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-03-30
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.015(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.8650(4)
_cell_length_b                   13.1791(2)
_cell_length_c                   19.9462(5)
_cell_measurement_reflns_used    15594
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.3151
_cell_measurement_theta_min      2.3668
_cell_volume                     4433.35(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   17.00   81.00   1.0000   26.9200
omega____ theta____ kappa____ phi______ frames
    -       11.3887   77.0000   60.0000 64

  2 omega  -20.00   48.00   1.0000   26.9200
omega____ theta____ kappa____ phi______ frames
    -       11.3887   77.0000  -60.0000 68

  3 omega  -20.00   53.00   1.0000   26.9200
omega____ theta____ kappa____ phi______ frames
    -       11.3887  -99.0000  120.0000 73

  4 omega  -20.00   53.00   1.0000   26.9200
omega____ theta____ kappa____ phi______ frames
    -       11.3887  -99.0000  -60.0000 73

  5 omega  -67.00   43.00   1.0000   26.9200
omega____ theta____ kappa____ phi______ frames
    -       11.3887  -77.0000  150.0000 110

  6 omega  -88.00   14.00   1.0000   26.9200
omega____ theta____ kappa____ phi______ frames
    -      -11.9356  -37.0000  120.0000 102
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0204083000
_diffrn_orient_matrix_UB_12      -0.0156756000
_diffrn_orient_matrix_UB_13      0.0292920000
_diffrn_orient_matrix_UB_21      0.0239854000
_diffrn_orient_matrix_UB_22      0.0327520000
_diffrn_orient_matrix_UB_23      0.0196079000
_diffrn_orient_matrix_UB_31      -0.0278281000
_diffrn_orient_matrix_UB_32      0.0397113000
_diffrn_orient_matrix_UB_33      -0.0045921000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54044
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.37
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         9068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0496
_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/[\s^2^(Fo^2^)+(0.0624P)^2^+3.7981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1407
_reflns_number_gt                7107
_reflns_number_total             9068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp5b09295_si_002.cif
_cod_data_source_block           brook_mo
_cod_original_cell_volume        4433.36(17)
_cod_database_code               1554003
_chemical_oxdiff_formula         'c18 h27 n5 o4 s f3'
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32