Singlet‒triplet bistability in a 1,3-phenylene-based bis(aminoxyl) diradical
Rajca, Andrzej; Lu, Kan; Rajca, Suchada; Ross II, Charles R.; Chemical Communications  (1999) 1249–; doi:10.1039/a901906e

data_7110527
_publ_section_title
;
 Singlet--triplet bistability in a 1,3-phenylene-based bis(aminoxyl)
 diradical
;
_journal_issue                   13
_journal_name_full               'Chemical Communications'
_journal_page_first              1249
_journal_paper_doi               10.1039/a901906e
_journal_year                    1999
_chemical_formula_sum            'C16 H20 F6 N2 O2'
_chemical_formula_weight         386.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.8600(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.849(2)
_cell_length_b                   31.360(200)
_cell_length_c                   9.436(6)
_cell_measurement_reflns_used    14483
_cell_measurement_temperature    50(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      2.94
_cell_volume                     1727(11)
_computing_cell_refinement       'MARXDS 2.1 (Klein, 1994)'
_computing_data_collection       MARVIEW
_computing_data_reduction        'MARXDS 2.1 (Klein, 1994)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      50(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       'MarResearch image-plate detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56080
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21072
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platy
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         6049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0513P)^2^+0.7519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1168
_reflns_number_observed          5018
_reflns_number_total             6049
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901906esup1.cif
_cod_data_source_block           ni200
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1726.9(111)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7110527