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_1554004
_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_absolute_configuration unk
_chemical_formula_moiety         'C16 H24 N5 O'
_chemical_formula_sum            'C16 H24 N5 O'
_chemical_formula_weight         302.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-09-06
_audit_creation_method
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.310(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.054(3)
_cell_length_b                   5.950(2)
_cell_length_c                   17.507(6)
_cell_measurement_reflns_used    2473
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.629
_cell_measurement_theta_min      2.540
_cell_volume                     835.4(5)
_computing_data_reduction        'SAINT v7.53A (Bruker, 2008)'
_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
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8181
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.34
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0532 before and 0.0415 after correction.
The Ratio of minimum to maximum transmission is 0.8754.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear purple'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             326
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3404
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                2635
_reflns_number_total             3404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp5b09295_si_003.cif
_cod_data_source_block           sjsu04a
_cod_database_code               1554004