Phenol-substituted nitronyl nitroxide biradicals with a triplet (S = 1) ground state
Hase, Syuichiro; Shiomi, Daisuke; Sato, Kazunobu; Takui, Takeji; Journal of Materials Chemistry 11 (2001) 756–; doi:10.1039/b007316o

data_7204035
_publ_contact_author             'Takeji Takui'
_publ_section_title
;
 Phenol-substituted nitronyl nitroxide biradicals with a triplet (S =
 1) ground state
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              756
_journal_paper_doi               10.1039/b007316o
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C20 H27 N4 O5'
_chemical_formula_weight         403.46
_chemical_name_systematic
; 
 2,4-bis(1-oxyl-3-oxide-4,4,5,5-tetramethyl-2-imidazolin-2-yl)
phenol 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                89
_cell_angle_beta                 104.65(4)
_cell_angle_gamma                89
_cell_formula_units_Z            4
_cell_length_a                   11.806(4)
_cell_length_b                   25.330(5)
_cell_length_c                   7.337(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      29.5
_cell_volume                     2122(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3536
_diffrn_reflns_theta_full        60.13
_diffrn_reflns_theta_max         60.13
_diffrn_standards_decay_%        0.54
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepipeds
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       0.024(10)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   4.844
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     273
_refine_ls_number_reflns         2959
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.0104
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1917
_reflns_number_gt                2959
_reflns_number_total             3257
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b007316o.txt
_cod_data_source_block           global
_cod_original_formula_sum        'C20 H27 N4 O5 '
_cod_database_code               7204035